LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (4.42736 2.55614 121.051) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90315 5.11228 6.26123 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.3881 -409.3881 4162.1892 -1059.8229 -1059.8229 14606.213 -409.3881 0 100 -410.11348 -410.11348 128.07025 -6.8007 -202.90362 593.91506 -410.11348 0 200 -410.1192 -410.1192 5.7973562 45.67639 -57.14122 28.856899 -410.1192 0 300 -410.12118 -410.12118 -7.7208402 -1.4759078 -12.831687 -8.8549258 -410.12118 0 400 -410.27283 -410.27283 -1152.6231 -1791.4391 -911.26825 -755.16184 -410.27283 0 500 -410.49554 -410.49554 -328.40385 -194.7153 -71.067856 -719.42839 -410.49554 0 600 -410.57131 -410.57131 -49.453397 -39.565575 -167.01153 58.216911 -410.57131 0 700 -410.58385 -410.58385 -98.592667 -27.084059 -149.06716 -119.62678 -410.58385 0 800 -410.60109 -410.60109 18.15458 257.40106 88.07764 -291.01496 -410.60109 0 900 -410.60909 -410.60909 -0.64824016 9.1160897 -83.181282 72.120471 -410.60909 0 1000 -410.61249 -410.61249 -13.788369 -21.000419 16.985767 -37.350455 -410.61249 0 1100 -410.61394 -410.61394 32.742049 34.998376 -13.607163 76.834934 -410.61394 0 1200 -410.61437 -410.61437 -4.6641027 -5.1390931 10.831227 -19.684442 -410.61437 0 1300 -410.6146 -410.6146 3.1735599 3.0141407 3.069156 3.4373829 -410.6146 0 1400 -410.61466 -410.61466 -8.0442527 -9.8792318 -5.4669019 -8.7866245 -410.61466 0 1500 -410.61474 -410.61474 -5.353696 -9.0207876 0.2351191 -7.2754196 -410.61474 0 1600 -410.61476 -410.61476 -0.40350402 4.3557781 -2.5550608 -3.0112294 -410.61476 0 1700 -410.61476 -410.61476 2.3945716 -1.3482807 2.9329455 5.5990501 -410.61476 0 1800 -410.61477 -410.61477 -1.9052817 3.1624007 2.1949437 -11.073189 -410.61477 0 1900 -410.61477 -410.61477 1.6972231 2.1656336 1.4067868 1.519249 -410.61477 0 2000 -410.61477 -410.61477 0.033758214 -0.20374339 0.0093116488 0.29570639 -410.61477 0 2100 -410.61477 -410.61477 -0.14931656 -0.13115825 -0.20193584 -0.1148556 -410.61477 0 2200 -410.61477 -410.61477 0.024847604 0.14559107 -0.086618728 0.015570471 -410.61477 0 2300 -410.61477 -410.61477 -0.003363209 -0.0054773375 6.5710258e-05 -0.0046779996 -410.61477 0 2400 -410.61477 -410.61477 -0.00041947056 -0.00055712224 -0.00037696146 -0.00032432799 -410.61477 0 2500 -410.61477 -410.61477 -1.5367623e-06 -1.4411128e-06 -2.2624544e-06 -9.0671953e-07 -410.61477 0 2600 -410.61477 -410.61477 4.9490463e-08 5.4379582e-06 -4.911307e-06 -3.7817983e-07 -410.61477 0 2700 -410.61477 -410.61477 6.6782533e-08 1.7951789e-07 -8.9850944e-08 1.1068066e-07 -410.61477 0 2800 -410.61477 -410.61477 -4.9803405e-08 -9.7471042e-08 4.9151325e-09 -5.6854306e-08 -410.61477 0 2879 -410.61477 -410.61477 -1.9557225e-08 -9.7027977e-08 7.2384292e-08 -3.4027989e-08 -410.61477 0 Loop time of 2.34593 on 1 procs for 2879 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 = -409.388104436 -410.614770687 -410.614770687 Force two-norm initial, final = 13.893 1.08586e-10 Force max component initial, final = 12.4889 8.3169e-11 Final line search alpha, max atom move = 1 8.3169e-11 Iterations, force evaluations = 2879 5756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7291 | 1.7291 | 1.7291 | 0.0 | 73.70 Neigh | 0.32743 | 0.32743 | 0.32743 | 0.0 | 13.96 Comm | 0.087652 | 0.087652 | 0.087652 | 0.0 | 3.74 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2013 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 853 Dangerous builds = 494 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 : 2879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2879 -409.31858 -409.31858 4321.0839 2222.4356 -4262.5506 15003.367 -409.31858 0 2900 -410.02083 -410.02083 362.99383 226.1654 632.74755 230.06853 -410.02083 0 3000 -410.38176 -410.38176 -1633.7071 -1364.4895 -2616.1466 -920.48528 -410.38176 0 3100 -410.51861 -410.51861 -1498.5727 -867.33716 -1831.5008 -1796.88 -410.51861 0 3200 -410.5952 -410.5952 -251.36969 -172.3562 -288.0761 -293.67677 -410.5952 0 3300 -410.60434 -410.60434 -52.839119 -62.845144 -79.485122 -16.18709 -410.60434 0 3400 -410.60657 -410.60657 -3.3591806 -8.8429489 4.1847207 -5.4193136 -410.60657 0 3500 -410.60724 -410.60724 2.8688041 -0.92103907 7.0781428 2.4493085 -410.60724 0 3600 -410.60739 -410.60739 -7.7639479 -14.004001 -4.0796818 -5.2081607 -410.60739 0 3700 -410.60757 -410.60757 5.1129488 0.50196302 13.398855 1.438028 -410.60757 0 3800 -410.6077 -410.6077 5.9218397 10.782671 7.76666 -0.78381227 -410.6077 0 3900 -410.60781 -410.60781 4.7152919 8.8775398 1.9826553 3.2856806 -410.60781 0 4000 -410.60782 -410.60782 -0.58472198 4.3188987 -1.8644411 -4.2086235 -410.60782 0 4100 -410.60784 -410.60784 -8.8043474 -14.745149 -4.6326923 -7.0352013 -410.60784 0 4200 -410.60785 -410.60785 -0.7177584 -0.86844347 -0.58909389 -0.69573784 -410.60785 0 4300 -410.60785 -410.60785 -0.63678556 -1.3104144 -1.777448 1.1775058 -410.60785 0 4400 -410.60785 -410.60785 0.61315176 0.66589926 0.34913518 0.82442085 -410.60785 0 4500 -410.60785 -410.60785 1.1267452 0.34191382 1.0247677 2.013554 -410.60785 0 4600 -410.60785 -410.60785 0.40988864 0.43537468 0.67450327 0.11978797 -410.60785 0 4700 -410.60785 -410.60785 1.297555 -1.8461705 1.8901874 3.8486482 -410.60785 0 4800 -410.60785 -410.60785 -0.12235384 -0.27284944 0.34426533 -0.43847742 -410.60785 0 4900 -410.60785 -410.60785 0.46537384 0.27305523 0.87591495 0.24715133 -410.60785 0 5000 -410.60785 -410.60785 0.0002228488 0.016047688 -0.020858955 0.0054798134 -410.60785 0 5100 -410.60785 -410.60785 -0.0004507424 -0.003589058 -0.0031942774 0.0054311082 -410.60785 0 5200 -410.60785 -410.60785 0.00017228676 0.00020347791 0.00016564337 0.00014773899 -410.60785 0 5300 -410.60785 -410.60785 -2.7944219e-05 -0.00023668158 -7.3814404e-05 0.00022666333 -410.60785 0 5400 -410.60785 -410.60785 1.0336654e-05 1.0182168e-05 1.0389126e-05 1.0438666e-05 -410.60785 0 5424 -410.60785 -410.60785 3.7352907e-08 -2.4743929e-07 -1.3500819e-05 1.3860317e-05 -410.60785 0 Loop time of 2.00314 on 1 procs for 2545 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 = -409.318580623 -410.607854298 -410.607854298 Force two-norm initial, final = 14.764 1.96262e-08 Force max component initial, final = 12.8273 1.18495e-08 Final line search alpha, max atom move = 1 1.18495e-08 Iterations, force evaluations = 2545 5089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 77.24 Neigh | 0.20779 | 0.20779 | 0.20779 | 0.0 | 10.37 Comm | 0.071554 | 0.071554 | 0.071554 | 0.0 | 3.57 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.176 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 534 Dangerous builds = 298 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5424 -410.60785 -410.60785 3.7377983e-08 -2.4744393e-07 -1.3500802e-05 1.386038e-05 -410.60785 0 5500 -410.60785 -410.60785 1.6224394e-08 1.0198344e-08 4.3952947e-08 -5.4781099e-09 -410.60785 0 5536 -410.60785 -410.60785 -4.4211554e-09 5.1795435e-11 4.1185893e-09 -1.7433851e-08 -410.60785 0 Loop time of 0.0777371 on 1 procs for 112 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 = -410.607854298 -410.607854298 -410.607854298 Force two-norm initial, final = 1.76618e-08 1.86428e-11 Force max component initial, final = 1.18503e-08 1.49056e-11 Final line search alpha, max atom move = 1 1.49056e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067684 | 0.067684 | 0.067684 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 3.17 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.12 Other | | 0.007478 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 5536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5536 -410.59724 -410.59724 23.9469 -386.8906 370.58999 88.141311 -410.59724 0 5600 -410.59741 -410.59741 -0.80921215 -0.51869793 -2.6988571 0.78991855 -410.59741 0 5700 -410.59741 -410.59741 -0.57991295 -0.90619364 0.062018568 -0.89556378 -410.59741 0 5800 -410.59741 -410.59741 -0.084149547 -0.78835256 0.23503581 0.30086811 -410.59741 0 5900 -410.59741 -410.59741 0.09195049 0.20081121 -0.019682461 0.094722722 -410.59741 0 6000 -410.59741 -410.59741 0.0012117832 0.0012784424 -0.012713529 0.015070436 -410.59741 0 6017 -410.59741 -410.59741 0.0019248571 -0.0036909443 0.009439216 2.6299549e-05 -410.59741 0 Loop time of 0.369657 on 1 procs for 481 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 = -410.597242685 -410.597411445 -410.597411445 Force two-norm initial, final = 0.465533 8.79812e-06 Force max component initial, final = 0.330783 8.06802e-06 Final line search alpha, max atom move = 1 8.06802e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31534 | 0.31534 | 0.31534 | 0.0 | 85.31 Neigh | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 1.36 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 3.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.13 Other | | 0.03689 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 6017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6017 -410.56988 -410.56988 61.500689 -400.99863 360.32356 225.17714 -410.56988 0 6100 -410.57033 -410.57033 -0.91291216 -4.3651602 1.9378783 -0.31145448 -410.57033 0 6200 -410.57033 -410.57033 -0.30268345 -3.2288193 0.95009423 1.3706747 -410.57033 0 6300 -410.57033 -410.57033 -0.23140041 0.73733673 -0.69141447 -0.74012347 -410.57033 0 6400 -410.57033 -410.57033 -2.2707708 -2.3355563 -0.9580691 -3.5186869 -410.57033 0 6421 -410.57033 -410.57033 0.086051472 0.2109553 0.083444999 -0.036245882 -410.57033 0 Loop time of 0.311584 on 1 procs for 404 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 = -410.569881389 -410.57033462 -410.57033462 Force two-norm initial, final = 0.506054 0.000223062 Force max component initial, final = 0.342851 0.000180435 Final line search alpha, max atom move = 1 0.000180435 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26299 | 0.26299 | 0.26299 | 0.0 | 84.40 Neigh | 0.0072999 | 0.0072999 | 0.0072999 | 0.0 | 2.34 Comm | 0.010185 | 0.010185 | 0.010185 | 0.0 | 3.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.13 Other | | 0.03062 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 6421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6421 -410.53264 -410.53264 87.116133 -377.1563 331.19599 307.30871 -410.53264 0 6500 -410.53335 -410.53335 3.9014808 1.0810904 1.0539966 9.5693554 -410.53335 0 6600 -410.53335 -410.53335 -0.49771988 -0.37683668 -0.60109137 -0.5152316 -410.53335 0 6700 -410.53335 -410.53335 0.0094006008 0.0059328483 0.010991122 0.011277832 -410.53335 0 6800 -410.53335 -410.53335 9.9909372e-08 1.1614391e-07 -3.3568154e-07 5.1926575e-07 -410.53335 0 6900 -410.53335 -410.53335 4.7537897e-08 5.2733456e-08 4.7943516e-08 4.193672e-08 -410.53335 0 6933 -410.53335 -410.53335 1.428837e-08 7.3042345e-09 6.8937357e-09 2.8667139e-08 -410.53335 0 Loop time of 0.509368 on 1 procs for 512 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 = -410.532638917 -410.533352694 -410.533352694 Force two-norm initial, final = 0.514833 2.72238e-11 Force max component initial, final = 0.32248 2.4509e-11 Final line search alpha, max atom move = 1 2.4509e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 86.08 Neigh | 0.008985 | 0.008985 | 0.008985 | 0.0 | 1.76 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 4.75 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.03716 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 6933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6933 -410.49204 -410.49204 112.81019 -297.97569 288.0537 348.35257 -410.49204 0 7000 -410.49285 -410.49285 2.4048762 2.3614933 2.4857578 2.3673773 -410.49285 0 7100 -410.49286 -410.49286 -0.63317204 -1.032073 -0.98670156 0.11925842 -410.49286 0 7200 -410.49286 -410.49286 1.098897 1.6847701 1.0952429 0.5166779 -410.49286 0 7300 -410.49286 -410.49286 0.66466901 0.43788188 0.87957578 0.67654936 -410.49286 0 7400 -410.49286 -410.49286 -0.00041725889 -0.0030938661 -0.0010683232 0.0029104126 -410.49286 0 7500 -410.49286 -410.49286 -3.3657949e-08 -1.5330875e-07 2.2800799e-07 -1.7567308e-07 -410.49286 0 7600 -410.49286 -410.49286 3.5690499e-08 6.0615545e-08 1.3531811e-09 4.510277e-08 -410.49286 0 7691 -410.49286 -410.49286 1.1266461e-09 2.1347004e-09 7.9616547e-10 4.4907238e-10 -410.49286 0 Loop time of 1.01897 on 1 procs for 758 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 = -410.492043586 -410.492860416 -410.492860416 Force two-norm initial, final = 0.477966 3.4777e-12 Force max component initial, final = 0.297871 1.82595e-12 Final line search alpha, max atom move = 1 1.82595e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80015 | 0.80015 | 0.80015 | 0.0 | 78.53 Neigh | 0.058903 | 0.058903 | 0.058903 | 0.0 | 5.78 Comm | 0.064759 | 0.064759 | 0.064759 | 0.0 | 6.36 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.09423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 52 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 : 7691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7691 -410.45334 -410.45334 143.81454 -162.4387 236.66752 357.21479 -410.45334 0 7700 -410.45393 -410.45393 -95.953742 55.621015 -155.27659 -188.20565 -410.45393 0 7800 -410.4541 -410.4541 4.0536064 1.8600057 -14.527656 24.828469 -410.4541 0 7900 -410.4541 -410.4541 0.044983672 0.052968943 1.0290046 -0.94702251 -410.4541 0 8000 -410.4541 -410.4541 -0.020104273 -0.0099524993 -0.040882907 -0.0094774135 -410.4541 0 8100 -410.4541 -410.4541 -3.8183734e-05 -2.6608857e-05 -3.1961145e-05 -5.5981202e-05 -410.4541 0 8200 -410.4541 -410.4541 -2.3683046e-09 -5.4204309e-09 2.0364312e-09 -3.7209141e-09 -410.4541 0 8228 -410.4541 -410.4541 -2.4448552e-09 -3.8646256e-10 -5.7107504e-09 -1.2373528e-09 -410.4541 0 Loop time of 0.437488 on 1 procs for 537 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 = -410.453339978 -410.454101628 -410.454101628 Force two-norm initial, final = 0.408463 6.50799e-12 Force max component initial, final = 0.305474 4.88365e-12 Final line search alpha, max atom move = 1 4.88365e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36157 | 0.36157 | 0.36157 | 0.0 | 82.65 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 4.26 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 3.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.04225 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 8228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8228 -410.42043 -410.42043 164.92691 -16.844539 179.32478 332.3005 -410.42043 0 8300 -410.42101 -410.42101 -12.147851 -19.096089 14.852044 -32.199506 -410.42101 0 8400 -410.42101 -410.42101 0.28704345 0.024457133 0.43446997 0.40220325 -410.42101 0 8500 -410.42101 -410.42101 0.030528671 0.029014655 0.042622908 0.019948452 -410.42101 0 8600 -410.42101 -410.42101 -0.0013706807 -0.0040626395 -0.0039894056 0.0039400031 -410.42101 0 8700 -410.42101 -410.42101 -8.6162095e-08 4.4127054e-07 -9.0418773e-08 -6.0933805e-07 -410.42101 0 8797 -410.42101 -410.42101 -1.7255701e-08 -4.7532605e-09 -1.6027054e-08 -3.0986788e-08 -410.42101 0 Loop time of 0.450602 on 1 procs for 569 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 = -410.420427358 -410.421013481 -410.421013481 Force two-norm initial, final = 0.338257 3.09585e-11 Force max component initial, final = 0.284198 2.65009e-11 Final line search alpha, max atom move = 1 2.65009e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37634 | 0.37634 | 0.37634 | 0.0 | 83.52 Neigh | 0.016237 | 0.016237 | 0.016237 | 0.0 | 3.60 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 3.24 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.04279 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 8797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8797 -410.3963 -410.3963 151.71954 73.146648 115.43629 266.57567 -410.3963 0 8800 -410.39641 -410.39641 319.38461 312.83275 182.36183 462.95923 -410.39641 0 8900 -410.39664 -410.39664 -3.8633963 -7.3779101 -2.4946034 -1.7176755 -410.39664 0 9000 -410.39664 -410.39664 -0.9711814 0.35641187 -1.9075804 -1.3623757 -410.39664 0 9100 -410.39664 -410.39664 -0.27515647 -0.32297408 0.10047682 -0.60297217 -410.39664 0 9200 -410.39664 -410.39664 0.00077630319 0.010975234 -0.018663675 0.010017351 -410.39664 0 9300 -410.39664 -410.39664 0.00024753926 0.00016599974 0.00057688635 -2.6832395e-07 -410.39664 0 9400 -410.39664 -410.39664 3.13981e-07 3.1730276e-07 2.8955787e-07 3.3508237e-07 -410.39664 0 9456 -410.39664 -410.39664 1.8866938e-08 1.1580396e-08 2.4727721e-08 2.0292696e-08 -410.39664 0 Loop time of 0.509247 on 1 procs for 659 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 = -410.396304354 -410.39663848 -410.39663848 Force two-norm initial, final = 0.266293 3.51122e-11 Force max component initial, final = 0.228016 2.11537e-11 Final line search alpha, max atom move = 1 2.11537e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43471 | 0.43471 | 0.43471 | 0.0 | 85.36 Neigh | 0.0088983 | 0.0088983 | 0.0088983 | 0.0 | 1.75 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 3.23 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04843 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 9456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9456 -410.38329 -410.38329 92.086656 71.638911 44.373955 160.2471 -410.38329 0 9500 -410.38338 -410.38338 6.7630866 6.7009583 7.9530551 5.6352464 -410.38338 0 9600 -410.38338 -410.38338 0.74889903 1.7850824 0.60797059 -0.1463559 -410.38338 0 9700 -410.38338 -410.38338 -0.40051725 -0.68080119 -0.069998284 -0.45075227 -410.38338 0 9800 -410.38338 -410.38338 -0.012188162 -0.22118317 0.13062481 0.053993872 -410.38338 0 9900 -410.38338 -410.38338 0.003417232 0.0044488536 0.0022239544 0.003578888 -410.38338 0 10000 -410.38338 -410.38338 6.7902838e-05 0.0010496017 0.00090379584 -0.001749689 -410.38338 0 10100 -410.38338 -410.38338 0.00013884792 0.00013357734 0.00015458438 0.00012838204 -410.38338 0 10200 -410.38338 -410.38338 -1.1236916e-08 7.4031961e-09 -1.3534442e-08 -2.7579502e-08 -410.38338 0 10260 -410.38338 -410.38338 1.0804175e-08 4.6703961e-08 -4.0953138e-08 2.6661703e-08 -410.38338 0 Loop time of 0.636662 on 1 procs for 804 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 = -410.38328525 -410.38338291 -410.38338291 Force two-norm initial, final = 0.158986 5.97181e-11 Force max component initial, final = 0.137083 3.99542e-11 Final line search alpha, max atom move = 1 3.99542e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54592 | 0.54592 | 0.54592 | 0.0 | 85.75 Neigh | 0.0071263 | 0.0071263 | 0.0071263 | 0.0 | 1.12 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 3.19 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.12 Other | | 0.06236 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 10260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10260 -410.3823 -410.3823 2.2501308 9.5653368 -30.46607 27.651126 -410.3823 0 10300 -410.38232 -410.38232 0.24542823 0.01873337 0.1197524 0.59779892 -410.38232 0 10400 -410.38232 -410.38232 0.5196822 -0.14680882 -0.0094228266 1.7152783 -410.38232 0 10500 -410.38232 -410.38232 0.14389969 0.19832646 0.26235077 -0.028978173 -410.38232 0 10600 -410.38232 -410.38232 0.085068234 0.01183247 0.026518258 0.21685397 -410.38232 0 10700 -410.38232 -410.38232 0.0015704733 0.00062101081 0.0022816563 0.0018087527 -410.38232 0 10800 -410.38232 -410.38232 2.0342847e-06 3.1722315e-06 1.0665736e-06 1.864049e-06 -410.38232 0 10860 -410.38232 -410.38232 2.6084471e-08 4.1322114e-08 4.0404787e-08 -3.4734892e-09 -410.38232 0 Loop time of 0.610567 on 1 procs for 600 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 = -410.382303418 -410.382316883 -410.382316883 Force two-norm initial, final = 0.0397209 5.0115e-11 Force max component initial, final = 0.026064 3.53512e-11 Final line search alpha, max atom move = 1 3.53512e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52281 | 0.52281 | 0.52281 | 0.0 | 85.63 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.27 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 4.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.05525 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 10860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10860 -410.39234 -410.39234 -84.507093 -38.17293 -102.62402 -112.72433 -410.39234 0 10900 -410.39247 -410.39247 -0.76197264 -3.7343576 -1.0305558 2.4789955 -410.39247 0 11000 -410.39248 -410.39248 0.095039724 0.17433615 0.0032363377 0.10754668 -410.39248 0 11100 -410.39248 -410.39248 0.031749173 0.07777951 -0.048789345 0.066257356 -410.39248 0 11200 -410.39248 -410.39248 0.0033397342 0.011059642 -0.0060131099 0.0049726703 -410.39248 0 11267 -410.39248 -410.39248 0.00034988652 0.00016805466 0.00046813303 0.00041347188 -410.39248 0 Loop time of 0.654453 on 1 procs for 407 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 = -410.392335126 -410.392476964 -410.392476964 Force two-norm initial, final = 0.144385 5.5413e-07 Force max component initial, final = 0.0964367 4.00473e-07 Final line search alpha, max atom move = 1 4.00473e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54465 | 0.54465 | 0.54465 | 0.0 | 83.22 Neigh | 0.031508 | 0.031508 | 0.031508 | 0.0 | 4.81 Comm | 0.038088 | 0.038088 | 0.038088 | 0.0 | 5.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.03975 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 11267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11267 -410.41132 -410.41132 -142.88788 -13.079413 -167.91007 -247.67417 -410.41132 0 11300 -410.41173 -410.41173 2.6359884 -4.6299866 4.1797241 8.3582278 -410.41173 0 11400 -410.41175 -410.41175 1.4291548 1.5762898 -2.9606013 5.6717759 -410.41175 0 11500 -410.41175 -410.41175 -0.48361631 -0.58674603 -0.59578238 -0.26832052 -410.41175 0 11600 -410.41175 -410.41175 -0.050340675 -0.25986007 0.10878249 5.5554818e-05 -410.41175 0 11700 -410.41175 -410.41175 -0.0023766908 -0.0047999189 -0.00024686119 -0.0020832922 -410.41175 0 11800 -410.41175 -410.41175 -2.0642063e-05 -1.9299184e-05 -2.5139218e-05 -1.7487785e-05 -410.41175 0 11900 -410.41175 -410.41175 -2.1726822e-08 -1.2341856e-08 -7.0642817e-08 1.7804208e-08 -410.41175 0 12000 -410.41175 -410.41175 -3.9826979e-09 -6.63495e-10 -4.3394596e-09 -6.9451392e-09 -410.41175 0 12002 -410.41175 -410.41175 -7.1956666e-09 -1.7085404e-08 -6.0282978e-09 1.5267021e-09 -410.41175 0 Loop time of 1.20479 on 1 procs for 735 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 = -410.411323472 -410.411749525 -410.411749525 Force two-norm initial, final = 0.269968 1.75366e-11 Force max component initial, final = 0.211874 1.46138e-11 Final line search alpha, max atom move = 1 1.46138e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 85.39 Neigh | 0.051464 | 0.051464 | 0.051464 | 0.0 | 4.27 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 1.59 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.016425 | 0.016425 | 0.016425 | 0.0 | 1.36 Other | | 0.08874 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 12002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12002 -410.43732 -410.43732 -172.76195 76.444867 -227.13295 -367.59778 -410.43732 0 12100 -410.43808 -410.43808 -6.9731415 -7.1083621 -5.0105416 -8.8005208 -410.43808 0 12200 -410.43809 -410.43809 2.7800397 2.8858223 0.024973353 5.4293235 -410.43809 0 12300 -410.4381 -410.4381 1.9335602 2.577456 0.11171455 3.1115101 -410.4381 0 12400 -410.4381 -410.4381 0.024588738 -0.018609952 0.29865948 -0.20628332 -410.4381 0 12500 -410.4381 -410.4381 -0.010320732 -0.021364542 -0.015185244 0.00558759 -410.4381 0 12538 -410.4381 -410.4381 -0.0032025396 -0.0025571363 -0.030015098 0.022964615 -410.4381 0 Loop time of 0.641671 on 1 procs for 536 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 = -410.437319988 -410.438096925 -410.438096925 Force two-norm initial, final = 0.390652 3.36e-05 Force max component initial, final = 0.314427 2.56716e-05 Final line search alpha, max atom move = 1 2.56716e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54266 | 0.54266 | 0.54266 | 0.0 | 84.57 Neigh | 0.032794 | 0.032794 | 0.032794 | 0.0 | 5.11 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 3.97 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.04012 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 12538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12538 -410.46822 -410.46822 -183.17947 183.51458 -281.82755 -451.22546 -410.46822 0 12600 -410.46925 -410.46925 -3.2261913 24.78168 -36.080194 1.6199405 -410.46925 0 12700 -410.46928 -410.46928 2.1528284 2.0378801 2.7415725 1.6790325 -410.46928 0 12800 -410.46929 -410.46929 -0.1071794 -0.2158244 -0.13672322 0.031009431 -410.46929 0 12900 -410.46929 -410.46929 -0.01010525 0.22890948 -0.048086841 -0.21113839 -410.46929 0 13000 -410.46929 -410.46929 -0.0067630382 -0.0049680679 -0.0096094531 -0.0057115936 -410.46929 0 13100 -410.46929 -410.46929 0.0005031772 0.00042195321 0.0005904594 0.000497119 -410.46929 0 13200 -410.46929 -410.46929 -6.2800417e-07 1.0115362e-06 -1.768618e-06 -1.1269307e-06 -410.46929 0 13300 -410.46929 -410.46929 1.602687e-08 -4.1704347e-08 -3.5755242e-08 1.255402e-07 -410.46929 0 13322 -410.46929 -410.46929 -1.952267e-09 3.3047836e-10 -3.9930138e-09 -2.1942656e-09 -410.46929 0 Loop time of 0.662579 on 1 procs for 784 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 = -410.468215873 -410.469285398 -410.469285398 Force two-norm initial, final = 0.496277 9.51739e-12 Force max component initial, final = 0.385904 3.41481e-12 Final line search alpha, max atom move = 1 3.41481e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52809 | 0.52809 | 0.52809 | 0.0 | 79.70 Neigh | 0.045817 | 0.045817 | 0.045817 | 0.0 | 6.91 Comm | 0.029465 | 0.029465 | 0.029465 | 0.0 | 4.45 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.0583 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 13322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13322 -410.5005 -410.5005 -175.04281 271.69206 -330.2193 -466.60118 -410.5005 0 13400 -410.5016 -410.5016 13.687586 -7.347718 19.009924 29.400553 -410.5016 0 13500 -410.50162 -410.50162 2.3903759 2.1853127 3.9135101 1.072305 -410.50162 0 13600 -410.50162 -410.50162 0.97066432 0.32653079 1.3539181 1.2315441 -410.50162 0 13700 -410.50162 -410.50162 0.29655596 0.21818763 0.51398257 0.15749767 -410.50162 0 13800 -410.50162 -410.50162 0.00018087136 0.0001713039 0.00091348432 -0.00054217414 -410.50162 0 13834 -410.50162 -410.50162 1.4354464e-05 -0.00024181186 0.00013995696 0.00014491829 -410.50162 0 Loop time of 0.452177 on 1 procs for 512 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500503586 -410.501622692 -410.501622692 Force two-norm initial, final = 0.554284 2.73779e-07 Force max component initial, final = 0.398993 2.06687e-07 Final line search alpha, max atom move = 1 2.06687e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36889 | 0.36889 | 0.36889 | 0.0 | 81.58 Neigh | 0.029706 | 0.029706 | 0.029706 | 0.0 | 6.57 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.03827 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 13834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13834 -410.52834 -410.52834 -141.17955 332.18441 -367.37988 -388.34316 -410.52834 0 13900 -410.52915 -410.52915 40.950669 44.535062 40.142848 38.174097 -410.52915 0 14000 -410.52916 -410.52916 -2.3503596 -1.5266474 -3.5890628 -1.9353686 -410.52916 0 14100 -410.52916 -410.52916 -2.5462442 -4.256694 -0.46365511 -2.9183836 -410.52916 0 14200 -410.52916 -410.52916 -0.62568579 -0.71349449 -0.74375449 -0.4198084 -410.52916 0 14280 -410.52916 -410.52916 0.010969678 0.030000005 -0.013146898 0.016055927 -410.52916 0 Loop time of 0.345751 on 1 procs for 446 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 = -410.52834113 -410.52916006 -410.52916006 Force two-norm initial, final = 0.547168 6.59215e-05 Force max component initial, final = 0.332024 2.56378e-05 Final line search alpha, max atom move = 1 2.56378e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2834 | 0.2834 | 0.2834 | 0.0 | 81.97 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 5.60 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 3.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.12 Other | | 0.03091 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 14280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14280 -410.54401 -410.54401 -74.186824 372.61686 -386.79887 -208.37847 -410.54401 0 14300 -410.54431 -410.54431 -1.2945145 -0.52836663 -1.3381167 -2.0170603 -410.54431 0 14400 -410.54434 -410.54434 -1.5688895 -2.0243091 -2.1296027 -0.5527568 -410.54434 0 14500 -410.54434 -410.54434 -0.6953838 -1.4253371 -0.72479822 0.063983901 -410.54434 0 14600 -410.54434 -410.54434 -0.1809096 -0.19291029 0.021213092 -0.3710316 -410.54434 0 14700 -410.54434 -410.54434 -0.0026147299 -0.011336625 -0.0021187323 0.0056111679 -410.54434 0 14792 -410.54434 -410.54434 -3.1478809e-05 -4.4937337e-05 -1.9252731e-05 -3.0246359e-05 -410.54434 0 Loop time of 0.404283 on 1 procs for 512 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 = -410.544005649 -410.544343693 -410.544343693 Force two-norm initial, final = 0.495665 5.0706e-08 Force max component initial, final = 0.330664 3.84e-08 Final line search alpha, max atom move = 1 3.84e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34052 | 0.34052 | 0.34052 | 0.0 | 84.23 Neigh | 0.011827 | 0.011827 | 0.011827 | 0.0 | 2.93 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.26 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.03819 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 14792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14792 -410.53964 -410.53964 21.45355 385.42183 -383.59302 62.531837 -410.53964 0 14800 -410.53978 -410.53978 -5.0330089 -6.4279079 -10.979784 2.3086651 -410.53978 0 14900 -410.53981 -410.53981 0.36042529 -1.6425241 -0.20004766 2.9238477 -410.53981 0 15000 -410.53981 -410.53981 0.15781406 3.1164465 -1.7584182 -0.88458608 -410.53981 0 15100 -410.53981 -410.53981 -0.27729622 0.50213599 -0.4764571 -0.85756754 -410.53981 0 15200 -410.53981 -410.53981 0.40521526 0.37736413 0.35444757 0.48383407 -410.53981 0 15300 -410.53981 -410.53981 -1.2543792e-05 -6.6483388e-05 -0.00011228583 0.00014113784 -410.53981 0 15400 -410.53981 -410.53981 -0.00012381108 -0.00021411615 -0.00016969931 1.2382218e-05 -410.53981 0 15500 -410.53981 -410.53981 9.4930492e-08 -1.8775948e-07 -1.7353652e-07 6.4608748e-07 -410.53981 0 15558 -410.53981 -410.53981 1.5845619e-08 9.6811981e-08 5.1935176e-08 -1.012103e-07 -410.53981 0 Loop time of 0.580909 on 1 procs for 766 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 = -410.53964089 -410.539808939 -410.539808939 Force two-norm initial, final = 0.468789 1.49991e-10 Force max component initial, final = 0.329467 8.65152e-11 Final line search alpha, max atom move = 1 8.65152e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49913 | 0.49913 | 0.49913 | 0.0 | 85.92 Neigh | 0.0078394 | 0.0078394 | 0.0078394 | 0.0 | 1.35 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.15 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.13 Other | | 0.05473 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 18 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 : 15558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15558 -410.50977 -410.50977 135.38833 364.68016 -355.83044 397.31526 -410.50977 0 15600 -410.51062 -410.51062 -19.407184 -53.589824 -23.288414 18.656685 -410.51062 0 15700 -410.51067 -410.51067 -2.9691454 -6.0799554 -4.2849995 1.4575187 -410.51067 0 15800 -410.51067 -410.51067 -1.345863 0.35525965 -1.6921768 -2.7006718 -410.51067 0 15900 -410.51067 -410.51067 -0.87435841 -1.2602871 0.081573434 -1.4443616 -410.51067 0 16000 -410.51067 -410.51067 -0.21013452 -0.56760214 -0.066425577 0.0036241545 -410.51067 0 16100 -410.51067 -410.51067 -0.089060483 -0.087564747 -0.20373043 0.024113733 -410.51067 0 16200 -410.51067 -410.51067 -0.17532368 -0.54934503 0.049931063 -0.026557065 -410.51067 0 16300 -410.51067 -410.51067 -0.016983476 0.078284001 0.15018473 -0.27941915 -410.51067 0 16396 -410.51067 -410.51067 0.0059509476 0.0053556937 0.0057146379 0.0067825111 -410.51067 0 Loop time of 0.654083 on 1 procs for 838 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 = -410.509772722 -410.510667034 -410.510667034 Force two-norm initial, final = 0.562879 8.86316e-06 Force max component initial, final = 0.339639 5.79731e-06 Final line search alpha, max atom move = 1 5.79731e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5477 | 0.5477 | 0.5477 | 0.0 | 83.74 Neigh | 0.023275 | 0.023275 | 0.023275 | 0.0 | 3.56 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 3.26 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.13 Other | | 0.06078 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 16396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16396 -410.45359 -410.45359 249.96599 310.20388 -306.66402 746.3581 -410.45359 0 16400 -410.45433 -410.45433 -676.55142 -1204.0368 -742.18521 -83.432284 -410.45433 0 16500 -410.4563 -410.4563 3.5623299 1.6857708 1.0671468 7.934072 -410.4563 0 16600 -410.45632 -410.45632 0.74771952 0.37123901 1.7224582 0.14946137 -410.45632 0 16700 -410.45632 -410.45632 0.58824901 1.3827006 0.24367095 0.13837544 -410.45632 0 16800 -410.45632 -410.45632 -0.001492811 -0.010999815 0.63810701 -0.63158563 -410.45632 0 16900 -410.45632 -410.45632 0.031812585 0.083306794 0.050216522 -0.03808556 -410.45632 0 17000 -410.45632 -410.45632 0.0003433156 0.00016361419 0.00010169753 0.00076463508 -410.45632 0 17100 -410.45632 -410.45632 4.1716673e-06 -0.00027605708 9.9827036e-06 0.00027858938 -410.45632 0 17200 -410.45632 -410.45632 2.5052634e-09 -3.3762334e-07 2.6255051e-07 8.2588619e-08 -410.45632 0 17282 -410.45632 -410.45632 1.0350875e-10 1.1770153e-09 -6.7415537e-10 -1.9233369e-10 -410.45632 0 Loop time of 0.789895 on 1 procs for 886 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 = -410.453589003 -410.456322494 -410.456322494 Force two-norm initial, final = 0.766028 2.04056e-12 Force max component initial, final = 0.638084 1.00637e-12 Final line search alpha, max atom move = 1 1.00637e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66413 | 0.66413 | 0.66413 | 0.0 | 84.08 Neigh | 0.03283 | 0.03283 | 0.03283 | 0.0 | 4.16 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 3.02 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.11 Other | | 0.06805 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 17282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17282 -410.37532 -410.37532 340.43003 225.67207 -245.09216 1040.7102 -410.37532 0 17300 -410.37965 -410.37965 79.904868 52.155986 -41.664012 229.22263 -410.37965 0 17400 -410.38043 -410.38043 -1.8890169 -11.570775 -7.6606114 13.564336 -410.38043 0 17500 -410.38043 -410.38043 0.49385317 2.6350882 0.78200823 -1.9355369 -410.38043 0 17600 -410.38043 -410.38043 -0.01693228 -0.029554307 -0.025985644 0.0047431099 -410.38043 0 17700 -410.38043 -410.38043 0.00024798744 -0.00030113949 0.0015425594 -0.00049745757 -410.38043 0 17800 -410.38043 -410.38043 -3.3139729e-08 -1.5808312e-06 9.6180855e-07 5.196035e-07 -410.38043 0 17860 -410.38043 -410.38043 -4.774839e-08 -7.2316304e-08 -2.8596083e-08 -4.2332783e-08 -410.38043 0 Loop time of 0.458617 on 1 procs for 578 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 = -410.375316366 -410.380433899 -410.380433899 Force two-norm initial, final = 0.976869 8.09117e-11 Force max component initial, final = 0.889917 6.1857e-11 Final line search alpha, max atom move = 1 6.1857e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3828 | 0.3828 | 0.3828 | 0.0 | 83.47 Neigh | 0.022054 | 0.022054 | 0.022054 | 0.0 | 4.81 Comm | 0.014263 | 0.014263 | 0.014263 | 0.0 | 3.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.11 Other | | 0.03888 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 57 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 : 17860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17860 -410.28181 -410.28181 388.8567 120.72615 -181.35301 1227.197 -410.28181 0 17900 -410.28862 -410.28862 24.228472 16.774133 20.501652 35.409631 -410.28862 0 18000 -410.28886 -410.28886 2.5750145 2.2514244 0.64193347 4.8316857 -410.28886 0 18100 -410.28887 -410.28887 0.062612419 -0.38333226 0.13261064 0.43855888 -410.28887 0 18200 -410.28887 -410.28887 0.00042548244 -0.003420773 -0.0068515655 0.011548786 -410.28887 0 18300 -410.28887 -410.28887 5.00211e-05 6.6776505e-05 3.546002e-05 4.7826776e-05 -410.28887 0 18400 -410.28887 -410.28887 -2.850828e-08 -2.7527586e-08 -3.4788794e-08 -2.3208462e-08 -410.28887 0 18463 -410.28887 -410.28887 7.4100222e-09 -2.1546613e-09 1.3875688e-08 1.050904e-08 -410.28887 0 Loop time of 0.4868 on 1 procs for 603 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 = -410.281808595 -410.288868832 -410.288868832 Force two-norm initial, final = 1.12074 1.51127e-11 Force max component initial, final = 1.04968 1.18738e-11 Final line search alpha, max atom move = 1 1.18738e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39147 | 0.39147 | 0.39147 | 0.0 | 80.42 Neigh | 0.035311 | 0.035311 | 0.035311 | 0.0 | 7.25 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 3.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.11 Other | | 0.04308 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 88 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 : 18463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18463 -410.1796 -410.1796 406.98082 21.139477 -118.42201 1318.225 -410.1796 0 18500 -410.18737 -410.18737 -104.67901 -42.408204 -197.40657 -74.222239 -410.18737 0 18600 -410.18775 -410.18775 -16.695675 -5.1182854 -15.256874 -29.711867 -410.18775 0 18700 -410.18775 -410.18775 -2.9917883 -4.3674916 -1.6400519 -2.9678212 -410.18775 0 18800 -410.18775 -410.18775 -1.1203042 -2.2820575 -0.41158598 -0.667269 -410.18775 0 18900 -410.18776 -410.18776 0.85876323 0.11520185 1.5647443 0.8963435 -410.18776 0 19000 -410.18776 -410.18776 0.023481169 -0.060290708 -0.035150406 0.16588462 -410.18776 0 19043 -410.18776 -410.18776 -0.018891191 -0.040917194 -0.040382915 0.024626537 -410.18776 0 Loop time of 0.519225 on 1 procs for 580 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 = -410.17960388 -410.187755448 -410.187755448 Force two-norm initial, final = 1.19514 6.60574e-05 Force max component initial, final = 1.12789 3.50278e-05 Final line search alpha, max atom move = 1 3.50278e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41403 | 0.41403 | 0.41403 | 0.0 | 79.74 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 6.40 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 3.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.0544 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 19043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19043 -410.07459 -410.07459 423.64433 -41.118672 -56.124429 1368.1761 -410.07459 0 19100 -410.08309 -410.08309 8.0409807 3.8761927 11.156092 9.0906571 -410.08309 0 19200 -410.08321 -410.08321 -2.4014733 -2.4028463 -1.5813831 -3.2201906 -410.08321 0 19300 -410.08321 -410.08321 -0.41733487 -0.74337117 0.34826615 -0.85689959 -410.08321 0 19400 -410.08321 -410.08321 0.017362013 0.05034631 0.039270706 -0.037530976 -410.08321 0 19500 -410.08321 -410.08321 0.0095119468 0.011125887 0.017292011 0.00011794308 -410.08321 0 19578 -410.08321 -410.08321 -0.00023592404 -0.00031220593 0.0013956111 -0.0017911773 -410.08321 0 Loop time of 0.436572 on 1 procs for 535 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 = -410.074589164 -410.08321246 -410.08321246 Force two-norm initial, final = 1.23791 7.00824e-06 Force max component initial, final = 1.17101 1.6158e-06 Final line search alpha, max atom move = 1 1.6158e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34677 | 0.34677 | 0.34677 | 0.0 | 79.43 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 8.27 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 3.41 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.03822 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 19578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19578 -409.97282 -409.97282 444.85869 -58.590702 0.25253881 1392.9142 -409.97282 0 19600 -409.98054 -409.98054 64.443459 105.079 42.483491 45.767882 -409.98054 0 19700 -409.98137 -409.98137 24.895708 9.0589423 45.187804 20.440379 -409.98137 0 19800 -409.98138 -409.98138 -4.5556684 -2.6335316 -6.2189868 -4.8144867 -409.98138 0 19900 -409.98138 -409.98138 -0.16887732 -0.11041822 -0.24586033 -0.15035341 -409.98138 0 20000 -409.98138 -409.98138 0.00022607917 0.00047569263 7.9835981e-05 0.00012270889 -409.98138 0 20100 -409.98138 -409.98138 -3.4475901e-06 -2.6564062e-06 -4.1336819e-06 -3.552682e-06 -409.98138 0 20200 -409.98138 -409.98138 -3.2861846e-09 6.4300528e-09 -8.0640705e-09 -8.2245361e-09 -409.98138 0 20227 -409.98138 -409.98138 -9.5087308e-09 -3.5542529e-09 -2.8614446e-08 3.6425065e-09 -409.98138 0 Loop time of 0.520893 on 1 procs for 649 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 = -409.972816253 -409.981379401 -409.981379401 Force two-norm initial, final = 1.25714 2.63286e-11 Force max component initial, final = 1.1926 2.45077e-11 Final line search alpha, max atom move = 1 2.45077e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42303 | 0.42303 | 0.42303 | 0.0 | 81.21 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 6.33 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.33 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04683 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 20227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20227 -409.87949 -409.87949 445.47331 -61.913501 37.118525 1361.2149 -409.87949 0 20300 -409.88724 -409.88724 28.14545 37.108868 4.2477721 43.079709 -409.88724 0 20400 -409.88729 -409.88729 -1.9892891 0.21318314 -1.8034003 -4.37765 -409.88729 0 20500 -409.88729 -409.88729 3.8917955 2.4871663 6.3621152 2.826105 -409.88729 0 20600 -409.8873 -409.8873 4.9753926 2.1553599 8.330243 4.4405748 -409.8873 0 20700 -409.8873 -409.8873 0.021957133 0.013073124 0.019769096 0.03302918 -409.8873 0 20800 -409.8873 -409.8873 0.00047633447 0.00030275342 -0.0003653386 0.0014915886 -409.8873 0 20900 -409.8873 -409.8873 -2.2069383e-05 -0.00012455479 -1.706972e-05 7.5416357e-05 -409.8873 0 21000 -409.8873 -409.8873 -5.477962e-08 -3.0693635e-07 -1.4141198e-07 2.8400946e-07 -409.8873 0 21005 -409.8873 -409.8873 8.0161757e-09 8.1585202e-09 1.1115159e-08 4.7748474e-09 -409.8873 0 Loop time of 0.6107 on 1 procs for 778 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 = -409.879491524 -409.887296501 -409.887296501 Force two-norm initial, final = 1.22585 1.50896e-11 Force max component initial, final = 1.16589 9.52348e-12 Final line search alpha, max atom move = 1 9.52348e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 83.07 Neigh | 0.027719 | 0.027719 | 0.027719 | 0.0 | 4.54 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 3.19 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.13 Other | | 0.05532 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 66 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 : 21005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21005 -409.79713 -409.79713 399.76201 -91.794976 43.526156 1247.5548 -409.79713 0 21100 -409.80346 -409.80346 1.440653 -0.22467017 -7.4485746 11.995204 -409.80346 0 21200 -409.80349 -409.80349 3.3558851 6.6279393 2.6657608 0.77395526 -409.80349 0 21300 -409.80349 -409.80349 1.3925345 -1.2731035 0.91570528 4.5350018 -409.80349 0 21400 -409.80349 -409.80349 0.024024706 -0.10059991 0.050418859 0.12225517 -409.80349 0 21500 -409.80349 -409.80349 0.10029354 0.069871492 0.14663103 0.08437811 -409.80349 0 21533 -409.80349 -409.80349 -0.057008634 -0.080942836 -0.11570538 0.025622312 -409.80349 0 Loop time of 0.446257 on 1 procs for 528 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 = -409.797129313 -409.803491381 -409.803491381 Force two-norm initial, final = 1.12384 0.000124687 Force max component initial, final = 1.06895 9.91707e-05 Final line search alpha, max atom move = 1 9.91707e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35942 | 0.35942 | 0.35942 | 0.0 | 80.54 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 6.81 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 3.38 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.04075 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 69 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 : 21533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21533 -409.72542 -409.72542 321.79756 -139.67455 30.053465 1075.0138 -409.72542 0 21600 -409.73004 -409.73004 62.647739 39.785066 97.607908 50.550243 -409.73004 0 21700 -409.73011 -409.73011 2.1452454 6.9968642 -3.2695739 2.708446 -409.73011 0 21800 -409.73011 -409.73011 0.41933963 -0.40789019 0.4707668 1.1951423 -409.73011 0 21900 -409.73011 -409.73011 0.001978947 0.0034227878 0.0019371159 0.00057693727 -409.73011 0 22000 -409.73011 -409.73011 0.00017470401 1.3323368e-05 0.00018721797 0.00032357068 -409.73011 0 22100 -409.73011 -409.73011 -1.2625015e-08 -8.1633826e-08 1.1478298e-08 3.2280483e-08 -409.73011 0 22175 -409.73011 -409.73011 -3.7557825e-09 4.9469139e-09 -7.0902627e-09 -9.1239988e-09 -409.73011 0 Loop time of 0.522381 on 1 procs for 642 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 = -409.725421867 -409.73011379 -409.73011379 Force two-norm initial, final = 0.973241 1.0874e-11 Force max component initial, final = 0.921431 7.81957e-12 Final line search alpha, max atom move = 1 7.81957e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42791 | 0.42791 | 0.42791 | 0.0 | 81.91 Neigh | 0.028218 | 0.028218 | 0.028218 | 0.0 | 5.40 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 3.27 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04846 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 22175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22175 -409.66348 -409.66348 255.79266 -146.71842 20.508128 893.58826 -409.66348 0 22200 -409.66651 -409.66651 -60.416788 -112.93798 -58.476276 -9.8361129 -409.66651 0 22300 -409.66675 -409.66675 -0.049366741 -0.89747008 -0.33444684 1.0838167 -409.66675 0 22400 -409.66675 -409.66675 0.045450368 -0.31469409 0.15562855 0.29541665 -409.66675 0 22500 -409.66675 -409.66675 0.015123587 0.050451677 -0.054384834 0.049303917 -409.66675 0 22600 -409.66675 -409.66675 -1.5175948e-06 3.0368496e-05 0.00010630358 -0.00014122486 -409.66675 0 22700 -409.66675 -409.66675 -4.7262764e-08 8.9207103e-07 1.258708e-06 -2.2925673e-06 -409.66675 0 22800 -409.66675 -409.66675 3.6779749e-09 -2.9297115e-09 6.6491747e-09 7.3144616e-09 -409.66675 0 22818 -409.66675 -409.66675 -4.237281e-10 -1.6716801e-10 -1.2007065e-08 1.0903049e-08 -409.66675 0 Loop time of 0.477459 on 1 procs for 643 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 = -409.663477303 -409.66674896 -409.66674896 Force two-norm initial, final = 0.813111 1.41137e-11 Force max component initial, final = 0.76614 1.02965e-11 Final line search alpha, max atom move = 1 1.02965e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3996 | 0.3996 | 0.3996 | 0.0 | 83.69 Neigh | 0.018176 | 0.018176 | 0.018176 | 0.0 | 3.81 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 3.26 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04337 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15714 ave 15714 max 15714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15714 Ave neighs/atom = 135.466 Neighbor list builds = 49 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 : 22818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22818 -409.61147 -409.61147 214.97809 -97.362035 20.262635 722.03368 -409.61147 0 22900 -409.61364 -409.61364 12.188257 22.833405 -3.3884196 17.119785 -409.61364 0 23000 -409.61365 -409.61365 -0.97414781 -0.45850411 -1.1495923 -1.314347 -409.61365 0 23100 -409.61365 -409.61365 -0.057317448 0.0061970741 -0.13721151 -0.040937911 -409.61365 0 23200 -409.61365 -409.61365 -0.18671264 -0.38114497 -0.3475339 0.16854094 -409.61365 0 23300 -409.61365 -409.61365 -0.00064954761 -0.0002588223 0.00052005992 -0.0022098805 -409.61365 0 23400 -409.61365 -409.61365 -0.00019731487 -0.00077930952 -0.0021636361 0.002351001 -409.61365 0 23500 -409.61365 -409.61365 -7.3038565e-05 0.00018946165 -0.00011674323 -0.00029183412 -409.61365 0 23600 -409.61365 -409.61365 -4.0080063e-09 -1.4958994e-08 -1.8324917e-08 2.1259892e-08 -409.61365 0 23700 -409.61365 -409.61365 -1.28754e-08 -9.6511923e-09 -1.7378781e-08 -1.1596225e-08 -409.61365 0 23748 -409.61365 -409.61365 -3.1324373e-09 -2.1813724e-08 4.7019687e-09 7.7144432e-09 -409.61365 0 Loop time of 0.700302 on 1 procs for 930 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 = -409.611470015 -409.613647281 -409.613647281 Force two-norm initial, final = 0.655153 2.11508e-11 Force max component initial, final = 0.619195 1.87122e-11 Final line search alpha, max atom move = 1 1.87122e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58902 | 0.58902 | 0.58902 | 0.0 | 84.11 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 3.00 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.30 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.13 Other | | 0.06613 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 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 : 23748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23748 -409.57033 -409.57033 180.59566 -31.204107 20.185586 552.80551 -409.57033 0 23800 -409.57161 -409.57161 2.2391393 -2.7893407 1.824405 7.6823535 -409.57161 0 23900 -409.57164 -409.57164 0.629944 -0.6263899 0.86992417 1.6462977 -409.57164 0 24000 -409.57164 -409.57164 -0.33244399 -0.12081339 0.091044785 -0.96756338 -409.57164 0 24100 -409.57164 -409.57164 0.0026281028 -0.02013425 0.0037554778 0.024263081 -409.57164 0 24200 -409.57164 -409.57164 4.199394e-05 3.0796022e-05 4.9871967e-05 4.531383e-05 -409.57164 0 24300 -409.57164 -409.57164 2.7073278e-10 -1.0095354e-07 8.2215643e-08 1.9550095e-08 -409.57164 0 24389 -409.57164 -409.57164 2.2446767e-09 4.4718044e-09 -5.636846e-09 7.8990718e-09 -409.57164 0 Loop time of 0.478771 on 1 procs for 641 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 = -409.570325353 -409.571640295 -409.571640295 Force two-norm initial, final = 0.498975 1.19756e-11 Force max component initial, final = 0.474163 6.77521e-12 Final line search alpha, max atom move = 1 6.77521e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40108 | 0.40108 | 0.40108 | 0.0 | 83.77 Neigh | 0.017132 | 0.017132 | 0.017132 | 0.0 | 3.58 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04416 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 24389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24389 -409.54117 -409.54117 133.28003 8.2308487 13.50461 378.10464 -409.54117 0 24400 -409.54171 -409.54171 19.220629 7.2442349 29.683252 20.734399 -409.54171 0 24500 -409.5418 -409.5418 1.5781577 -1.5421061 1.6126044 4.6639747 -409.5418 0 24600 -409.54181 -409.54181 -6.108506 -8.9183846 -6.3373138 -3.0698196 -409.54181 0 24700 -409.54181 -409.54181 -0.56983795 -0.99668395 -0.43897278 -0.27385713 -409.54181 0 24800 -409.54181 -409.54181 -0.00013925359 -0.00017735219 -0.00021117702 -2.9231557e-05 -409.54181 0 24801 -409.54181 -409.54181 0.020721216 0.021725943 0.019706649 0.020731056 -409.54181 0 Loop time of 0.308515 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 = -409.54116984 -409.541811367 -409.541811367 Force two-norm initial, final = 0.341418 3.09016e-05 Force max component initial, final = 0.32437 1.86408e-05 Final line search alpha, max atom move = 1 1.86408e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25626 | 0.25626 | 0.25626 | 0.0 | 83.06 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 4.24 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 3.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.12 Other | | 0.02854 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 24801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24801 -409.52516 -409.52516 71.766238 14.332116 1.3767549 199.58984 -409.52516 0 24900 -409.52535 -409.52535 -1.5204729 -10.548099 -9.7289731 15.715653 -409.52535 0 25000 -409.52535 -409.52535 -0.37365933 -0.78592656 0.06241308 -0.39746451 -409.52535 0 25100 -409.52535 -409.52535 -0.12647691 -0.04514754 -0.17545426 -0.15882893 -409.52535 0 25200 -409.52535 -409.52535 0.20637264 0.34857776 -0.0098104369 0.28035059 -409.52535 0 25300 -409.52535 -409.52535 0.039901687 0.18177782 -0.014116496 -0.04795626 -409.52535 0 25400 -409.52535 -409.52535 0.023554456 0.031190324 0.019532119 0.019940925 -409.52535 0 25500 -409.52535 -409.52535 0.0012237841 -0.001260927 -0.00024846536 0.0051807447 -409.52535 0 25600 -409.52535 -409.52535 -5.1515403e-08 1.5476038e-07 -1.0722564e-06 7.6294978e-07 -409.52535 0 25700 -409.52535 -409.52535 -1.0125948e-08 -9.7976604e-09 -8.8655384e-09 -1.1714646e-08 -409.52535 0 25734 -409.52535 -409.52535 -1.5613229e-09 -2.0450319e-09 -1.2559326e-09 -1.3830041e-09 -409.52535 0 Loop time of 0.69961 on 1 procs for 933 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 = -409.52516001 -409.525351577 -409.525351577 Force two-norm initial, final = 0.181056 4.0674e-12 Force max component initial, final = 0.171247 1.75474e-12 Final line search alpha, max atom move = 1 1.75474e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59846 | 0.59846 | 0.59846 | 0.0 | 85.54 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 1.46 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.20 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.13 Other | | 0.06748 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 25734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25734 -409.52322 -409.52322 8.934654 13.173529 -11.3758 25.006233 -409.52322 0 25800 -409.52323 -409.52323 1.8399977 3.062406 -0.18352048 2.6411075 -409.52323 0 25900 -409.52323 -409.52323 1.1590258 -0.21415078 1.8000216 1.8912067 -409.52323 0 26000 -409.52323 -409.52323 0.12704315 0.20696339 -0.044844951 0.21901103 -409.52323 0 26100 -409.52323 -409.52323 -0.012107472 -0.0096124055 -0.013756427 -0.012953583 -409.52323 0 26200 -409.52323 -409.52323 -7.7186953e-06 -8.4533908e-06 -6.5951963e-06 -8.1074987e-06 -409.52323 0 26300 -409.52323 -409.52323 2.057638e-07 1.7864697e-07 2.2638893e-07 2.1225551e-07 -409.52323 0 26400 -409.52323 -409.52323 9.2598128e-10 -2.0434441e-08 9.5820544e-09 1.363033e-08 -409.52323 0 26402 -409.52323 -409.52323 6.4042231e-10 1.4925464e-09 1.9424986e-09 -1.513778e-09 -409.52323 0 Loop time of 0.48489 on 1 procs for 668 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 = -409.523216677 -409.523228832 -409.523228832 Force two-norm initial, final = 0.0300431 3.20397e-12 Force max component initial, final = 0.0214567 1.6668e-12 Final line search alpha, max atom move = 1 1.6668e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42102 | 0.42102 | 0.42102 | 0.0 | 86.83 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.29 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 3.15 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.04643 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 26402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26402 -409.53538 -409.53538 -53.634748 9.5742421 -24.478206 -146.00028 -409.53538 0 26500 -409.53549 -409.53549 -1.3769006 -4.491641 -1.5107404 1.8716797 -409.53549 0 26600 -409.53549 -409.53549 0.53027332 1.3861367 0.76000633 -0.55532303 -409.53549 0 26700 -409.53549 -409.53549 -0.79086343 -0.74991949 -1.151363 -0.47130776 -409.53549 0 26800 -409.53549 -409.53549 -0.0018765679 -0.0026179986 -0.0067576033 0.0037458982 -409.53549 0 26817 -409.53549 -409.53549 0.00070305677 -0.006812689 0.014067808 -0.0051459484 -409.53549 0 Loop time of 0.319791 on 1 procs for 415 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 = -409.535378101 -409.535488489 -409.535488489 Force two-norm initial, final = 0.134387 3.28164e-05 Force max component initial, final = 0.125277 1.20706e-05 Final line search alpha, max atom move = 1 1.20706e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26908 | 0.26908 | 0.26908 | 0.0 | 84.14 Neigh | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 3.10 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 3.25 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.12 Other | | 0.02996 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 26817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26817 -409.56069 -409.56069 -117.09927 4.2271287 -37.999387 -317.52556 -409.56069 0 26900 -409.56117 -409.56117 3.4945344 -1.0513115 1.7792767 9.7556382 -409.56117 0 27000 -409.56117 -409.56117 -0.32038958 -0.39823093 -0.12492277 -0.43801505 -409.56117 0 27100 -409.56117 -409.56117 0.10901021 -0.0044442292 0.20177024 0.12970463 -409.56117 0 27200 -409.56117 -409.56117 -0.065230203 0.17481095 -0.012815332 -0.35768622 -409.56117 0 27300 -409.56117 -409.56117 -0.0005400563 -0.00030184691 -0.0023759134 0.0010575915 -409.56117 0 27400 -409.56117 -409.56117 -0.00019926835 0.00017877288 -0.0013787323 0.0006021544 -409.56117 0 27500 -409.56117 -409.56117 -0.00020844092 -0.00014963182 -0.0002125544 -0.00026313655 -409.56117 0 27600 -409.56117 -409.56117 -1.5973381e-06 -1.7929176e-06 -1.5678476e-06 -1.4312491e-06 -409.56117 0 27687 -409.56117 -409.56117 -8.2529938e-09 -3.2478686e-08 1.038214e-08 -2.6624355e-09 -409.56117 0 Loop time of 0.631952 on 1 procs for 870 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 = -409.560690457 -409.561172431 -409.561172431 Force two-norm initial, final = 0.288485 3.00135e-11 Force max component initial, final = 0.272442 2.78635e-11 Final line search alpha, max atom move = 1 2.78635e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53387 | 0.53387 | 0.53387 | 0.0 | 84.48 Neigh | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.94 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 3.25 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.05802 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 42 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 : 27687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27687 -409.59803 -409.59803 -171.44859 22.482966 -47.326171 -489.50255 -409.59803 0 27700 -409.59898 -409.59898 24.427275 -96.99663 12.336426 157.94203 -409.59898 0 27800 -409.59913 -409.59913 12.113312 23.693377 5.4819923 7.1645662 -409.59913 0 27900 -409.59914 -409.59914 -0.97542663 -2.9084321 0.8461295 -0.86397732 -409.59914 0 28000 -409.59914 -409.59914 -0.99778596 -0.74497381 -0.22440078 -2.0239833 -409.59914 0 28100 -409.59914 -409.59914 -0.11559378 0.34458917 -0.81477596 0.12340544 -409.59914 0 28140 -409.59914 -409.59914 -0.061738882 -0.073039177 -0.054813018 -0.057364451 -409.59914 0 Loop time of 0.359564 on 1 procs for 453 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 = -409.598031063 -409.59913868 -409.59913868 Force two-norm initial, final = 0.442768 0.000104505 Force max component initial, final = 0.419953 6.26484e-05 Final line search alpha, max atom move = 1 6.26484e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29205 | 0.29205 | 0.29205 | 0.0 | 81.22 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 6.01 Comm | 0.012097 | 0.012097 | 0.012097 | 0.0 | 3.36 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.12 Other | | 0.03326 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 57 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 : 28140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28140 -409.64669 -409.64669 -212.6199 72.051111 -47.298119 -662.61268 -409.64669 0 28200 -409.64863 -409.64863 12.426045 45.690539 -4.6272024 -3.7852032 -409.64863 0 28300 -409.64866 -409.64866 0.61953983 2.332622 1.6003006 -2.0743031 -409.64866 0 28400 -409.64866 -409.64866 0.12095419 -0.043749859 -0.12591732 0.53252974 -409.64866 0 28500 -409.64866 -409.64866 0.0046266769 -0.0093172551 -0.0020754362 0.025272722 -409.64866 0 28600 -409.64866 -409.64866 0.00014286492 -0.00063374923 -0.00031326518 0.0013756092 -409.64866 0 28700 -409.64866 -409.64866 2.3583393e-06 -8.3156286e-07 3.9297379e-06 3.9768428e-06 -409.64866 0 28800 -409.64866 -409.64866 3.9153185e-09 9.6074317e-09 -7.5213183e-09 9.6598421e-09 -409.64866 0 28834 -409.64866 -409.64866 -3.4711531e-08 -6.1737257e-08 -2.9949463e-08 -1.2447874e-08 -409.64866 0 Loop time of 0.518972 on 1 procs for 694 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 = -409.646689387 -409.648659675 -409.648659675 Force two-norm initial, final = 0.598928 6.59679e-11 Force max component initial, final = 0.568372 5.29407e-11 Final line search alpha, max atom move = 1 5.29407e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42988 | 0.42988 | 0.42988 | 0.0 | 82.83 Neigh | 0.022918 | 0.022918 | 0.022918 | 0.0 | 4.42 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 3.33 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.0481 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 28834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28834 -409.70644 -409.70644 -252.54864 120.11112 -41.073676 -836.68336 -409.70644 0 28900 -409.70945 -409.70945 -33.656059 -28.631641 -71.551003 -0.78553279 -409.70945 0 29000 -409.70952 -409.70952 -0.17874601 0.094744288 -0.27652078 -0.35446153 -409.70952 0 29100 -409.70953 -409.70953 -0.80592525 -1.370522 -1.0500664 0.0028126516 -409.70953 0 29200 -409.70953 -409.70953 -0.062530439 -0.07786269 -0.074783224 -0.034945404 -409.70953 0 29300 -409.70953 -409.70953 0.0027173895 0.00066441843 0.0010104054 0.0064773447 -409.70953 0 29400 -409.70953 -409.70953 1.1238397e-07 -1.0902944e-06 7.3211832e-06 -5.8937369e-06 -409.70953 0 29471 -409.70953 -409.70953 -6.2967629e-08 4.7524964e-08 -1.614183e-07 -7.5009556e-08 -409.70953 0 Loop time of 0.500419 on 1 procs for 637 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 = -409.706440151 -409.709525725 -409.709525725 Force two-norm initial, final = 0.7565 1.61211e-10 Force max component initial, final = 0.717533 1.38401e-10 Final line search alpha, max atom move = 1 1.38401e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40355 | 0.40355 | 0.40355 | 0.0 | 80.64 Neigh | 0.03298 | 0.03298 | 0.03298 | 0.0 | 6.59 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.46 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04584 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 29471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29471 -409.77757 -409.77757 -305.50221 127.05914 -38.810263 -1004.7555 -409.77757 0 29500 -409.7817 -409.7817 -26.833773 -50.754739 171.29922 -201.0458 -409.7817 0 29600 -409.78201 -409.78201 4.9475845 3.1343488 11.820603 -0.11219776 -409.78201 0 29700 -409.78203 -409.78203 2.1900793 1.0773817 -0.28441753 5.7772738 -409.78203 0 29800 -409.78203 -409.78203 0.44535859 0.065574467 0.81032162 0.46017967 -409.78203 0 29900 -409.78203 -409.78203 0.021094863 -0.09109696 -0.14220896 0.29659051 -409.78203 0 30000 -409.78203 -409.78203 0.062415444 0.029469897 0.063188624 0.09458781 -409.78203 0 30100 -409.78203 -409.78203 0.013270156 0.0088712595 0.012206036 0.018733173 -409.78203 0 30200 -409.78203 -409.78203 -0.0033608883 -0.0032953989 -0.0032719975 -0.0035152686 -409.78203 0 30300 -409.78203 -409.78203 -3.4481039e-08 -4.2150263e-09 -5.0023647e-08 -4.9204443e-08 -409.78203 0 30331 -409.78203 -409.78203 6.6619125e-09 1.4640159e-08 8.0699235e-09 -2.7243448e-09 -409.78203 0 Loop time of 0.701906 on 1 procs for 860 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 = -409.777567849 -409.78202581 -409.78202581 Force two-norm initial, final = 0.905295 2.89666e-11 Force max component initial, final = 0.86145 1.25462e-11 Final line search alpha, max atom move = 1 1.25462e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57482 | 0.57482 | 0.57482 | 0.0 | 81.89 Neigh | 0.034776 | 0.034776 | 0.034776 | 0.0 | 4.95 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 3.39 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.13 Other | | 0.06744 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 30331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30331 -409.86083 -409.86083 -370.53171 86.609559 -44.640509 -1153.5642 -409.86083 0 30400 -409.86671 -409.86671 24.802635 3.4398596 34.01207 36.955974 -409.86671 0 30500 -409.86681 -409.86681 -2.4568791 2.8362177 -4.5315536 -5.6753015 -409.86681 0 30600 -409.86683 -409.86683 -0.4368647 -1.5343539 -0.2589485 0.48270834 -409.86683 0 30700 -409.86683 -409.86683 -2.5202713 -1.519144 -3.5819002 -2.4597698 -409.86683 0 30800 -409.86683 -409.86683 -0.014606957 -0.0073718232 0.001606805 -0.038055853 -409.86683 0 30900 -409.86683 -409.86683 -4.6272288e-06 0.00035456138 -0.00021832185 -0.00015012122 -409.86683 0 31000 -409.86683 -409.86683 -4.4572892e-09 9.2504698e-08 2.5153632e-07 -3.5741289e-07 -409.86683 0 31100 -409.86683 -409.86683 1.0521352e-07 9.6846663e-08 1.0408858e-07 1.1470532e-07 -409.86683 0 31103 -409.86683 -409.86683 -9.037508e-08 -1.3049851e-07 -4.8991874e-08 -9.1634861e-08 -409.86683 0 Loop time of 0.596027 on 1 procs for 772 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 = -409.860832464 -409.866826931 -409.866826931 Force two-norm initial, final = 1.03499 1.43827e-10 Force max component initial, final = 0.98873 1.11792e-10 Final line search alpha, max atom move = 1 1.11792e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47297 | 0.47297 | 0.47297 | 0.0 | 79.35 Neigh | 0.048406 | 0.048406 | 0.048406 | 0.0 | 8.12 Comm | 0.020923 | 0.020923 | 0.020923 | 0.0 | 3.51 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05284 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 125 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 : 31103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31103 -409.95672 -409.95672 -421.41975 42.652357 -43.602879 -1263.3087 -409.95672 0 31200 -409.9641 -409.9641 -31.776885 -34.971104 -46.078827 -14.280724 -409.9641 0 31300 -409.96412 -409.96412 -2.1680258 -2.2031009 -1.4680453 -2.8329311 -409.96412 0 31400 -409.96412 -409.96412 -1.5481111 -0.52845623 -2.3793558 -1.7365214 -409.96412 0 31500 -409.96413 -409.96413 0.50063914 0.51390457 0.45337066 0.53464217 -409.96413 0 31600 -409.96413 -409.96413 -0.024088476 -0.059687032 -0.13065211 0.11807371 -409.96413 0 31700 -409.96413 -409.96413 -0.0059080333 -0.01695887 0.00091212875 -0.0016773592 -409.96413 0 31800 -409.96413 -409.96413 -0.00059245816 -0.0084157174 0.0031382954 0.0035000476 -409.96413 0 31900 -409.96413 -409.96413 -1.080778e-09 4.43684e-08 -9.2287465e-09 -3.8381988e-08 -409.96413 0 31931 -409.96413 -409.96413 5.5234001e-10 5.535796e-09 4.8221793e-10 -4.3609939e-09 -409.96413 0 Loop time of 0.643458 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 = -409.956724611 -409.96412569 -409.96412569 Force two-norm initial, final = 1.13259 1.21468e-11 Force max component initial, final = 1.0824 4.74032e-12 Final line search alpha, max atom move = 1 4.74032e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51657 | 0.51657 | 0.51657 | 0.0 | 80.28 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 7.05 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 3.46 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.05831 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 31931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31931 -410.06387 -410.06387 -435.78555 26.017071 -17.731966 -1315.6418 -410.06387 0 32000 -410.07196 -410.07196 3.4019854 -16.622642 34.785916 -7.9573184 -410.07196 0 32100 -410.07216 -410.07216 -0.65040036 3.0814143 -1.6211773 -3.4114381 -410.07216 0 32200 -410.07216 -410.07216 -1.0076964 -2.6417306 1.3103116 -1.69167 -410.07216 0 32300 -410.07216 -410.07216 0.076943559 -0.13132047 0.053337582 0.30881356 -410.07216 0 32400 -410.07216 -410.07216 0.00077909155 -0.0030534504 0.0027278836 0.0026628414 -410.07216 0 32500 -410.07216 -410.07216 1.0369546e-06 -3.6999581e-06 1.125617e-06 5.6852049e-06 -410.07216 0 32600 -410.07216 -410.07216 3.1223345e-09 5.4735742e-09 5.5099907e-09 -1.6165613e-09 -410.07216 0 32665 -410.07216 -410.07216 -2.4267487e-09 -1.8718372e-09 -5.5338685e-09 1.2545972e-10 -410.07216 0 Loop time of 0.587778 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 = energy tolerance Energy initial, next-to-last, final = -410.063865983 -410.072162611 -410.072162611 Force two-norm initial, final = 1.1809 7.44152e-12 Force max component initial, final = 1.12678 4.73765e-12 Final line search alpha, max atom move = 1 4.73765e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47341 | 0.47341 | 0.47341 | 0.0 | 80.54 Neigh | 0.038396 | 0.038396 | 0.038396 | 0.0 | 6.53 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 3.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.12 Other | | 0.05495 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 91 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 : 32665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32665 -410.17801 -410.17801 -414.17298 22.317504 33.684133 -1298.5206 -410.17801 0 32700 -410.18606 -410.18606 -10.394702 -8.5967683 -24.504352 1.9170149 -410.18606 0 32800 -410.18643 -410.18643 -8.6462718 -14.647731 -7.8806345 -3.4104499 -410.18643 0 32900 -410.18644 -410.18644 -0.61634289 0.5778143 -1.834176 -0.592667 -410.18644 0 33000 -410.18644 -410.18644 -0.10384816 0.066598777 -0.26470464 -0.1134386 -410.18644 0 33100 -410.18644 -410.18644 -0.1972343 -0.25057665 -0.080536958 -0.2605893 -410.18644 0 33200 -410.18644 -410.18644 -0.0016604215 -0.0025990559 -0.0010085692 -0.0013736394 -410.18644 0 33300 -410.18644 -410.18644 -9.6732487e-07 -1.0534052e-05 -7.4561737e-06 1.5088251e-05 -410.18644 0 33400 -410.18644 -410.18644 -3.0509134e-07 -2.7776138e-07 -2.7486898e-07 -3.6264368e-07 -410.18644 0 33403 -410.18644 -410.18644 -1.4037372e-06 -1.0982696e-06 -1.6765091e-06 -1.4364327e-06 -410.18644 0 Loop time of 0.546044 on 1 procs for 738 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 = -410.17801438 -410.186435822 -410.186435822 Force two-norm initial, final = 1.16889 2.25298e-09 Force max component initial, final = 1.11167 1.43473e-09 Final line search alpha, max atom move = 1 1.43473e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4475 | 0.4475 | 0.4475 | 0.0 | 81.95 Neigh | 0.02947 | 0.02947 | 0.02947 | 0.0 | 5.40 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 3.40 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.04973 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 33403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33403 -410.29242 -410.29242 -369.05948 3.8795652 99.34417 -1210.4022 -410.29242 0 33500 -410.30007 -410.30007 38.8052 37.947324 19.238102 59.230172 -410.30007 0 33600 -410.30013 -410.30013 -0.82637163 -0.053900224 -0.65669745 -1.7685172 -410.30013 0 33700 -410.30013 -410.30013 -0.026636335 0.024293452 0.016938888 -0.12114135 -410.30013 0 33800 -410.30013 -410.30013 0.021803565 0.13600851 -0.099983111 0.029385299 -410.30013 0 33900 -410.30013 -410.30013 0.00012979822 -0.00062089572 -0.001431871 0.0024421614 -410.30013 0 34000 -410.30013 -410.30013 5.4489004e-05 5.9975455e-05 8.3478216e-05 2.001334e-05 -410.30013 0 34100 -410.30013 -410.30013 3.8963982e-07 1.7811532e-06 4.3588876e-06 -4.9711213e-06 -410.30013 0 34122 -410.30013 -410.30013 1.8308163e-06 7.3830245e-07 8.5641015e-07 3.8977364e-06 -410.30013 0 Loop time of 0.534847 on 1 procs for 719 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 = -410.292418784 -410.300127868 -410.300127868 Force two-norm initial, final = 1.0962 5.407e-09 Force max component initial, final = 1.03586 3.33654e-09 Final line search alpha, max atom move = 1 3.33654e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42709 | 0.42709 | 0.42709 | 0.0 | 79.85 Neigh | 0.040041 | 0.040041 | 0.040041 | 0.0 | 7.49 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 3.58 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.13 Other | | 0.0478 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 96 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 : 34122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34122 -410.39888 -410.39888 -310.59606 -42.408645 167.83019 -1057.2097 -410.39888 0 34200 -410.40509 -410.40509 10.932429 11.454932 -3.0661943 24.40855 -410.40509 0 34300 -410.40513 -410.40513 3.3531324 2.6484569 3.6507968 3.7601434 -410.40513 0 34400 -410.40513 -410.40513 -0.50312475 -1.117647 -0.1708577 -0.2208695 -410.40513 0 34500 -410.40513 -410.40513 0.00049003821 0.0077756469 -0.0074823397 0.0011768075 -410.40513 0 34537 -410.40513 -410.40513 6.4326333e-05 -0.0015785867 -0.001022149 0.0027937148 -410.40513 0 Loop time of 0.317474 on 1 procs for 415 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 = -410.398879115 -410.405128994 -410.405128994 Force two-norm initial, final = 0.969823 2.93012e-06 Force max component initial, final = 0.904482 2.39076e-06 Final line search alpha, max atom move = 1 2.39076e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2505 | 0.2505 | 0.2505 | 0.0 | 78.90 Neigh | 0.027239 | 0.027239 | 0.027239 | 0.0 | 8.58 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 3.50 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.12 Other | | 0.02817 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 34537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34537 -410.48901 -410.48901 -244.22768 -113.86639 231.61642 -850.43307 -410.48901 0 34600 -410.49325 -410.49325 -11.643748 -16.561744 -24.753997 6.384498 -410.49325 0 34700 -410.49333 -410.49333 2.0129444 1.3798789 0.51974884 4.1392056 -410.49333 0 34800 -410.49333 -410.49333 -0.69956323 -0.99954548 -1.4798576 0.38071334 -410.49333 0 34900 -410.49333 -410.49333 -0.03664498 -0.07642986 -0.070177087 0.036672006 -410.49333 0 35000 -410.49333 -410.49333 -0.0052571517 -0.0078754753 -0.00076454518 -0.0071314348 -410.49333 0 35100 -410.49333 -410.49333 -0.00072254866 -0.00045496554 -0.00078771642 -0.00092496401 -410.49333 0 35200 -410.49333 -410.49333 -2.9387416e-05 -2.8983497e-05 -1.7228517e-05 -4.1950233e-05 -410.49333 0 35300 -410.49333 -410.49333 -1.9558323e-08 -2.1168646e-07 8.2036262e-08 7.097523e-08 -410.49333 0 35368 -410.49333 -410.49333 -5.3799528e-09 -4.7775189e-09 -4.0397235e-09 -7.322616e-09 -410.49333 0 Loop time of 0.62158 on 1 procs for 831 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 = -410.489014966 -410.49332967 -410.49332967 Force two-norm initial, final = 0.805117 9.27579e-12 Force max component initial, final = 0.727399 6.26475e-12 Final line search alpha, max atom move = 1 6.26475e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51471 | 0.51471 | 0.51471 | 0.0 | 82.81 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 4.35 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 3.34 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.0582 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 35368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35368 -410.55583 -410.55583 -172.21065 -197.54418 287.35663 -606.44438 -410.55583 0 35400 -410.55805 -410.55805 -45.323364 -0.56480049 -67.721594 -67.683697 -410.55805 0 35500 -410.55818 -410.55818 1.58893 0.93675658 1.4958946 2.3341388 -410.55818 0 35600 -410.55818 -410.55818 -0.62362867 -0.84038302 -0.26759818 -0.76290482 -410.55818 0 35700 -410.55818 -410.55818 -0.25087501 -0.34035101 -0.13931746 -0.27295655 -410.55818 0 35800 -410.55818 -410.55818 0.0019549064 0.004867161 0.0032478713 -0.0022503132 -410.55818 0 35900 -410.55818 -410.55818 -0.00030752201 -0.00032590779 -0.00018870243 -0.00040795581 -410.55818 0 36000 -410.55818 -410.55818 1.2735336e-06 -2.1560949e-05 -8.5876209e-06 3.3969171e-05 -410.55818 0 36100 -410.55818 -410.55818 -1.0783245e-07 1.2336431e-08 -2.5155002e-07 -8.4283769e-08 -410.55818 0 36200 -410.55818 -410.55818 -2.3385585e-08 -4.0789762e-08 -3.3989291e-10 -2.9027101e-08 -410.55818 0 36252 -410.55818 -410.55818 1.8184238e-09 3.4530325e-09 2.4977877e-09 -4.9554867e-10 -410.55818 0 Loop time of 0.667808 on 1 procs for 884 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 = -410.555831943 -410.558184506 -410.558184506 Force two-norm initial, final = 0.629542 4.93875e-12 Force max component initial, final = 0.518612 2.95277e-12 Final line search alpha, max atom move = 1 2.95277e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55541 | 0.55541 | 0.55541 | 0.0 | 83.17 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.80 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 3.34 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06375 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 64 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 : 36252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36252 -410.59535 -410.59535 -98.161544 -278.49239 331.68016 -347.67239 -410.59535 0 36300 -410.59617 -410.59617 24.657287 33.877537 22.657247 17.437077 -410.59617 0 36400 -410.59622 -410.59622 -0.43173529 3.3546558 -4.7910473 0.14118557 -410.59622 0 36500 -410.59622 -410.59622 -0.35871728 0.093243158 -0.3588732 -0.81052179 -410.59622 0 36600 -410.59622 -410.59622 -0.038530014 -0.051518124 0.080502935 -0.14457485 -410.59622 0 36700 -410.59622 -410.59622 0.0053649845 0.0049388994 0.0077700503 0.0033860038 -410.59622 0 36800 -410.59622 -410.59622 -7.2214859e-08 -1.2258783e-06 -1.8645363e-06 2.87377e-06 -410.59622 0 36900 -410.59622 -410.59622 1.2725591e-07 1.8206912e-07 1.1917128e-07 8.0527319e-08 -410.59622 0 36993 -410.59622 -410.59622 -5.6483837e-10 -1.6841554e-08 -3.7373799e-09 1.8884419e-08 -410.59622 0 Loop time of 0.575312 on 1 procs for 741 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 = -410.595346631 -410.59622094 -410.59622094 Force two-norm initial, final = 0.489062 2.20743e-11 Force max component initial, final = 0.297281 1.61491e-11 Final line search alpha, max atom move = 1 1.61491e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45475 | 0.45475 | 0.45475 | 0.0 | 79.04 Neigh | 0.04748 | 0.04748 | 0.04748 | 0.0 | 8.25 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 3.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.05201 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 36993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36993 -410.60766 -410.60766 -29.477965 -344.4999 360.67795 -104.61194 -410.60766 0 37000 -410.60783 -410.60783 6.4753828 7.6054266 -7.236526 19.057248 -410.60783 0 37100 -410.60785 -410.60785 -0.32455315 -0.20803833 0.47501275 -1.2406339 -410.60785 0 37200 -410.60785 -410.60785 -0.19212807 -0.36690646 -0.042706344 -0.16677141 -410.60785 0 37300 -410.60785 -410.60785 -0.058214061 -0.24827795 0.035267679 0.038368085 -410.60785 0 37400 -410.60785 -410.60785 8.8235384e-05 -0.00053885116 -0.0022582322 0.0030617895 -410.60785 0 37500 -410.60785 -410.60785 9.3047324e-05 0.00016643022 4.296986e-05 6.9741896e-05 -410.60785 0 37600 -410.60785 -410.60785 1.875606e-07 6.1059382e-06 -9.1537161e-07 -4.6278848e-06 -410.60785 0 37700 -410.60785 -410.60785 2.7374915e-08 7.2016415e-08 3.7802452e-07 -3.6791619e-07 -410.60785 0 37800 -410.60785 -410.60785 7.5094846e-09 1.4099428e-08 7.6663087e-09 7.6271659e-10 -410.60785 0 37810 -410.60785 -410.60785 -1.5016979e-08 -2.5911222e-08 -7.4047183e-09 -1.1734998e-08 -410.60785 0 Loop time of 0.609341 on 1 procs for 817 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 = -410.607664296 -410.607848606 -410.607848606 Force two-norm initial, final = 0.437613 2.61396e-11 Force max component initial, final = 0.308379 2.21598e-11 Final line search alpha, max atom move = 1 2.21598e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52322 | 0.52322 | 0.52322 | 0.0 | 85.87 Neigh | 0.0051739 | 0.0051739 | 0.0051739 | 0.0 | 0.85 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 3.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.06028 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 37810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37810 -410.60398 -410.60398 9.3321816 1.0402652 -6.7402199 33.696499 -410.60398 0 37900 -410.60399 -410.60399 0.28211018 0.26403822 0.28194775 0.30034456 -410.60399 0 38000 -410.60399 -410.60399 0.092481816 -0.024497998 0.054955522 0.24698792 -410.60399 0 38100 -410.60399 -410.60399 0.0021522632 0.0021374804 0.01090508 -0.0065857712 -410.60399 0 38200 -410.60399 -410.60399 -0.00098631887 -0.0010152555 -0.00098582097 -0.00095788016 -410.60399 0 38300 -410.60399 -410.60399 -5.4051611e-08 -4.3972431e-08 -6.6883536e-08 -5.1298867e-08 -410.60399 0 38321 -410.60399 -410.60399 1.3077394e-09 -5.6849126e-09 -1.6195452e-08 2.5803583e-08 -410.60399 0 Loop time of 0.365508 on 1 procs for 511 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 = -410.603983227 -410.60399104 -410.60399104 Force two-norm initial, final = 0.0316372 3.02423e-11 Force max component initial, final = 0.0288098 2.20613e-11 Final line search alpha, max atom move = 1 2.20613e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31438 | 0.31438 | 0.31438 | 0.0 | 86.01 Neigh | 0.0035753 | 0.0035753 | 0.0035753 | 0.0 | 0.98 Comm | 0.011681 | 0.011681 | 0.011681 | 0.0 | 3.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.13 Other | | 0.03533 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 38321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38321 -410.59211 -410.59211 28.461619 -385.75813 368.25052 102.89247 -410.59211 0 38400 -410.59229 -410.59229 0.95586676 -0.076221509 1.9451034 0.99871838 -410.59229 0 38500 -410.59229 -410.59229 1.2363392 1.9231588 0.043050923 1.7428081 -410.59229 0 38600 -410.59229 -410.59229 0.60017511 0.92340314 0.62874218 0.24838001 -410.59229 0 38700 -410.59229 -410.59229 -0.027764627 0.051915925 -0.034074688 -0.10113512 -410.59229 0 38800 -410.59229 -410.59229 -0.002502797 -0.00022605931 -0.0051130861 -0.0021692455 -410.59229 0 38900 -410.59229 -410.59229 -2.7129445e-05 -2.2780461e-05 -2.0502215e-05 -3.8105659e-05 -410.59229 0 38984 -410.59229 -410.59229 -2.0321186e-06 -1.5902843e-06 -1.7549102e-06 -2.7511613e-06 -410.59229 0 Loop time of 0.500734 on 1 procs for 663 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 = -410.592109818 -410.592293639 -410.592293639 Force two-norm initial, final = 0.466003 3.15297e-09 Force max component initial, final = 0.329817 2.35212e-09 Final line search alpha, max atom move = 1 2.35212e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43065 | 0.43065 | 0.43065 | 0.0 | 86.00 Neigh | 0.0028343 | 0.0028343 | 0.0028343 | 0.0 | 0.57 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.22 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.14 Other | | 0.0503 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 38984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38984 -410.56378 -410.56378 65.437398 -398.84922 357.48645 237.67497 -410.56378 0 39000 -410.56423 -410.56423 1.8569549 1.4702057 8.3221795 -4.2215205 -410.56423 0 39100 -410.56427 -410.56427 -1.2810105 -0.95729494 0.47365406 -3.3593905 -410.56427 0 39200 -410.56427 -410.56427 -0.096566853 0.91443252 -0.39294479 -0.81118829 -410.56427 0 39300 -410.56427 -410.56427 -0.03553727 -0.39125802 0.095134218 0.189512 -410.56427 0 39381 -410.56427 -410.56427 0.02694755 0.01099723 0.023574258 0.046271163 -410.56427 0 Loop time of 0.303958 on 1 procs for 397 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 = -410.563784314 -410.564267012 -410.564267012 Force two-norm initial, final = 0.508059 5.39761e-05 Force max component initial, final = 0.341017 3.95589e-05 Final line search alpha, max atom move = 1 3.95589e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25399 | 0.25399 | 0.25399 | 0.0 | 83.56 Neigh | 0.0104 | 0.0104 | 0.0104 | 0.0 | 3.42 Comm | 0.010063 | 0.010063 | 0.010063 | 0.0 | 3.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.02905 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 28 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 : 39381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39381 -410.52591 -410.52591 90.643769 -373.78081 328.00344 317.70867 -410.52591 0 39400 -410.52661 -410.52661 9.5429702 6.8175117 -8.8415349 30.652934 -410.52661 0 39500 -410.52665 -410.52665 0.23368104 1.9696944 1.3556906 -2.6243419 -410.52665 0 39600 -410.52665 -410.52665 -0.34908231 -0.048690905 -1.0861036 0.087547569 -410.52665 0 39700 -410.52665 -410.52665 -0.075958776 0.20081664 -0.29502387 -0.1336691 -410.52665 0 39800 -410.52665 -410.52665 0.013416396 0.011153769 0.009716076 0.019379341 -410.52665 0 39900 -410.52665 -410.52665 -1.3375949e-05 -2.685193e-05 -5.0819678e-07 -1.2767721e-05 -410.52665 0 40000 -410.52665 -410.52665 -6.3092289e-07 -1.4199462e-06 -1.2273342e-06 7.5451175e-07 -410.52665 0 40041 -410.52665 -410.52665 -1.6686489e-07 -1.8191218e-07 -1.4826445e-07 -1.7041805e-07 -410.52665 0 Loop time of 0.518487 on 1 procs for 660 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 = -410.525908318 -410.526651192 -410.526651192 Force two-norm initial, final = 0.51667 2.83362e-10 Force max component initial, final = 0.319598 1.55601e-10 Final line search alpha, max atom move = 1 1.55601e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43785 | 0.43785 | 0.43785 | 0.0 | 84.45 Neigh | 0.012239 | 0.012239 | 0.012239 | 0.0 | 2.36 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.23 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.05083 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 40041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40041 -410.48497 -410.48497 116.23693 -292.88362 284.88008 356.71434 -410.48497 0 40100 -410.4858 -410.4858 -4.142656 -0.74294133 -2.5603229 -9.1247036 -410.4858 0 40200 -410.48581 -410.48581 0.39984988 0.21093018 0.48184015 0.50677931 -410.48581 0 40300 -410.48581 -410.48581 -0.074697532 -0.16794716 0.0039589641 -0.060104403 -410.48581 0 40400 -410.48581 -410.48581 0.0046889297 -0.051948943 0.11636082 -0.050345088 -410.48581 0 40500 -410.48581 -410.48581 0.00025866167 6.9111125e-05 -6.0810761e-05 0.00076768465 -410.48581 0 40600 -410.48581 -410.48581 1.1634264e-06 1.867799e-06 6.7852585e-07 9.4395439e-07 -410.48581 0 40700 -410.48581 -410.48581 -2.5330469e-07 -3.6176741e-07 -1.6659308e-07 -2.3155358e-07 -410.48581 0 40800 -410.48581 -410.48581 -1.3491856e-09 -1.2672214e-08 4.8776453e-09 3.7470119e-09 -410.48581 0 40826 -410.48581 -410.48581 -1.1158253e-08 -1.7435824e-08 -6.6054775e-09 -9.4334586e-09 -410.48581 0 Loop time of 0.578562 on 1 procs for 785 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 = -410.484972251 -410.48581062 -410.48581062 Force two-norm initial, final = 0.479187 1.84014e-11 Force max component initial, final = 0.305025 1.49142e-11 Final line search alpha, max atom move = 1 1.49142e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48413 | 0.48413 | 0.48413 | 0.0 | 83.68 Neigh | 0.020346 | 0.020346 | 0.020346 | 0.0 | 3.52 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.25 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.12 Other | | 0.05444 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 40826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40826 -410.44617 -410.44617 146.54948 -157.2603 233.67463 363.2341 -410.44617 0 40900 -410.44694 -410.44694 0.39307202 1.9234991 1.7587981 -2.5030811 -410.44694 0 41000 -410.44694 -410.44694 0.25088079 0.1324102 0.36734016 0.25289201 -410.44694 0 41100 -410.44694 -410.44694 -0.020670926 0.025475015 -0.024578762 -0.06290903 -410.44694 0 41200 -410.44694 -410.44694 -0.00045272593 0.0011631766 -0.001578292 -0.00094306235 -410.44694 0 41289 -410.44694 -410.44694 -3.3869791e-07 -3.1134275e-07 -2.400492e-07 -4.6470178e-07 -410.44694 0 Loop time of 0.376842 on 1 procs for 463 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 = -410.446169139 -410.446943378 -410.446943378 Force two-norm initial, final = 0.40985 5.21266e-10 Force max component initial, final = 0.310627 3.97377e-10 Final line search alpha, max atom move = 1 3.97377e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31049 | 0.31049 | 0.31049 | 0.0 | 82.39 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 4.68 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.31 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.12 Other | | 0.03574 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 41289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41289 -410.41335 -410.41335 166.31421 -13.226458 176.68548 335.48362 -410.41335 0 41300 -410.41384 -410.41384 19.916383 17.450986 17.795957 24.502207 -410.41384 0 41400 -410.41394 -410.41394 0.92226312 -0.65451023 2.4872814 0.93401819 -410.41394 0 41500 -410.41394 -410.41394 0.39954996 1.1601397 0.27710291 -0.23859276 -410.41394 0 41600 -410.41394 -410.41394 0.030661016 0.039307059 0.016334719 0.036341271 -410.41394 0 41700 -410.41394 -410.41394 -0.01291188 -0.019604815 -0.0012696204 -0.017861204 -410.41394 0 41800 -410.41394 -410.41394 -1.4689365e-05 -6.5493522e-05 2.0899233e-05 5.2619447e-07 -410.41394 0 41900 -410.41394 -410.41394 1.1839399e-08 3.597422e-08 1.5748238e-07 -1.579384e-07 -410.41394 0 42000 -410.41394 -410.41394 1.9195231e-08 1.9364004e-08 1.407118e-08 2.4150508e-08 -410.41394 0 42062 -410.41394 -410.41394 -3.1925572e-09 3.1438301e-09 -2.7584697e-09 -9.963032e-09 -410.41394 0 Loop time of 0.576521 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 = -410.413351402 -410.413941302 -410.413941302 Force two-norm initial, final = 0.339483 1.05927e-11 Force max component initial, final = 0.286926 8.52089e-12 Final line search alpha, max atom move = 1 8.52089e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 84.26 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.08 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.13 Other | | 0.05351 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 42062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42062 -410.38947 -410.38947 151.46323 74.242392 113.25693 266.89038 -410.38947 0 42100 -410.38978 -410.38978 0.83003881 4.7960459 -3.5810589 1.2751294 -410.38978 0 42200 -410.3898 -410.3898 -0.10516035 -0.4014119 -0.012144299 0.098075157 -410.3898 0 42300 -410.3898 -410.3898 -0.011129306 0.013441041 -0.0087546737 -0.038074285 -410.3898 0 42400 -410.3898 -410.3898 -0.010325686 -0.0054167441 -0.0032542473 -0.022306066 -410.3898 0 42500 -410.3898 -410.3898 5.5594203e-07 2.3058196e-05 -1.3738492e-05 -7.6518776e-06 -410.3898 0 42600 -410.3898 -410.3898 5.5984191e-10 -6.9782629e-10 -1.9171161e-09 4.2944682e-09 -410.3898 0 42687 -410.3898 -410.3898 -3.3811303e-10 -8.4584021e-10 -7.5883985e-09 7.4198997e-09 -410.3898 0 Loop time of 0.45567 on 1 procs for 625 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 = -410.389466918 -410.389798622 -410.389798622 Force two-norm initial, final = 0.265966 1.00937e-11 Force max component initial, final = 0.22829 6.49174e-12 Final line search alpha, max atom move = 1 6.49174e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38564 | 0.38564 | 0.38564 | 0.0 | 84.63 Neigh | 0.012673 | 0.012673 | 0.012673 | 0.0 | 2.78 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 3.20 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.04209 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 42687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42687 -410.37676 -410.37676 90.514417 70.470591 42.692666 158.37999 -410.37676 0 42700 -410.37683 -410.37683 0.96501426 -15.266511 28.148949 -9.9873955 -410.37683 0 42800 -410.37685 -410.37685 -0.12369744 -0.78618055 0.031700627 0.38338761 -410.37685 0 42900 -410.37685 -410.37685 -0.030537534 -0.016285894 -0.040538788 -0.03478792 -410.37685 0 43000 -410.37685 -410.37685 -0.0010464087 -0.0011019421 -0.00043193458 -0.0016053494 -410.37685 0 43100 -410.37685 -410.37685 -6.8218125e-06 -1.5387486e-05 5.5685626e-07 -5.6348077e-06 -410.37685 0 43200 -410.37685 -410.37685 2.4607284e-08 3.2228113e-08 6.821643e-08 -2.6622692e-08 -410.37685 0 43201 -410.37685 -410.37685 -6.9188494e-08 -7.3089282e-08 -1.1168748e-08 -1.2330745e-07 -410.37685 0 Loop time of 0.364344 on 1 procs for 514 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376755064 -410.37684943 -410.37684943 Force two-norm initial, final = 0.156724 1.23201e-10 Force max component initial, final = 0.135489 1.05486e-10 Final line search alpha, max atom move = 1 1.05486e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31 | 0.31 | 0.31 | 0.0 | 85.08 Neigh | 0.0090339 | 0.0090339 | 0.0090339 | 0.0 | 2.48 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 3.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03313 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 43201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43201 -410.37607 -410.37607 0.14974032 7.4498354 -31.557093 24.556478 -410.37607 0 43300 -410.37608 -410.37608 0.64277437 1.8012532 0.52390354 -0.39683366 -410.37608 0 43400 -410.37608 -410.37608 0.094531772 0.12019655 0.10955144 0.053847322 -410.37608 0 43500 -410.37608 -410.37608 0.24921035 0.23180298 0.38838092 0.12744716 -410.37608 0 43600 -410.37608 -410.37608 0.0011479351 -0.0064928285 0.013383785 -0.0034471509 -410.37608 0 43700 -410.37608 -410.37608 1.0958915e-06 -1.133773e-05 -2.9540296e-06 1.7579434e-05 -410.37608 0 43800 -410.37608 -410.37608 -2.551588e-08 -1.4041164e-08 -4.6965615e-08 -1.5540859e-08 -410.37608 0 43843 -410.37608 -410.37608 -9.759795e-09 -3.0627431e-08 5.4032777e-09 -4.0552321e-09 -410.37608 0 Loop time of 0.449471 on 1 procs for 642 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 = -410.376070878 -410.376084998 -410.376084998 Force two-norm initial, final = 0.038793 3.02329e-11 Force max component initial, final = 0.0269979 2.62024e-11 Final line search alpha, max atom move = 1 2.62024e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39306 | 0.39306 | 0.39306 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.08 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.04194 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 43843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43843 -410.38637 -410.38637 -85.905941 -38.886775 -102.84239 -115.98865 -410.38637 0 43900 -410.38652 -410.38652 5.3571828 12.360196 -2.598317 6.3096697 -410.38652 0 44000 -410.38652 -410.38652 -0.73230775 0.74012837 -1.8982805 -1.0387712 -410.38652 0 44100 -410.38652 -410.38652 0.45538331 0.61807616 -0.41671288 1.1647866 -410.38652 0 44200 -410.38652 -410.38652 -0.014009739 -0.10495347 0.12364911 -0.06072486 -410.38652 0 44300 -410.38652 -410.38652 -0.00032290708 -0.00022085602 -0.00039799376 -0.00034987146 -410.38652 0 44400 -410.38652 -410.38652 -1.1594861e-05 -1.2935648e-05 4.5349597e-07 -2.2302432e-05 -410.38652 0 44500 -410.38652 -410.38652 -1.2881864e-07 9.4635729e-08 -1.7507971e-08 -4.6358367e-07 -410.38652 0 44514 -410.38652 -410.38652 2.3220373e-09 3.8348684e-09 -7.8355709e-09 1.0966814e-08 -410.38652 0 Loop time of 0.482564 on 1 procs for 671 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 = -410.386372607 -410.38651995 -410.38651995 Force two-norm initial, final = 0.146868 1.8738e-11 Force max component initial, final = 0.0992311 9.3821e-12 Final line search alpha, max atom move = 1 9.3821e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41523 | 0.41523 | 0.41523 | 0.0 | 86.05 Neigh | 0.0061734 | 0.0061734 | 0.0061734 | 0.0 | 1.28 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 3.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.14 Other | | 0.0452 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 44514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44514 -410.40564 -410.40564 -143.01613 -11.610602 -167.0906 -250.3472 -410.40564 0 44600 -410.40607 -410.40607 0.96416939 1.315656 1.0461782 0.530674 -410.40607 0 44700 -410.40607 -410.40607 0.20613041 0.67711841 0.28092041 -0.33964759 -410.40607 0 44800 -410.40607 -410.40607 -0.075031589 -0.5650837 0.12905523 0.2109337 -410.40607 0 44900 -410.40607 -410.40607 0.038200949 0.031006658 0.041292894 0.042303294 -410.40607 0 45000 -410.40607 -410.40607 -0.00043523811 -0.001259192 0.00059692418 -0.0006434465 -410.40607 0 45100 -410.40607 -410.40607 -7.0419117e-06 -4.7458128e-07 3.713013e-05 -5.7781284e-05 -410.40607 0 45200 -410.40607 -410.40607 -5.219352e-09 3.1620648e-07 -2.0665543e-07 -1.2520911e-07 -410.40607 0 45300 -410.40607 -410.40607 -1.0322416e-08 -1.229347e-08 -9.2606473e-09 -9.4131313e-09 -410.40607 0 45323 -410.40607 -410.40607 -1.3103833e-09 -2.03017e-09 -1.3967168e-09 -5.0426316e-10 -410.40607 0 Loop time of 0.619664 on 1 procs for 809 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 = -410.405639701 -410.406074158 -410.406074158 Force two-norm initial, final = 0.271631 4.88886e-12 Force max component initial, final = 0.214164 1.73651e-12 Final line search alpha, max atom move = 1 1.73651e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5293 | 0.5293 | 0.5293 | 0.0 | 85.42 Neigh | 0.010131 | 0.010131 | 0.010131 | 0.0 | 1.63 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 3.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.05954 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 45323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45323 -410.43195 -410.43195 -172.10517 78.603147 -225.38149 -369.53716 -410.43195 0 45400 -410.43272 -410.43272 3.1233701 6.947592 -1.6140485 4.0365667 -410.43272 0 45500 -410.43273 -410.43273 -0.68550138 -0.73028898 -0.86805054 -0.45816464 -410.43273 0 45600 -410.43273 -410.43273 -0.39859279 -0.25874533 -0.23621879 -0.70081425 -410.43273 0 45700 -410.43273 -410.43273 0.11216975 0.29135283 -0.025541024 0.070697451 -410.43273 0 45800 -410.43273 -410.43273 0.070121219 0.14134063 -0.022888348 0.091911373 -410.43273 0 45900 -410.43273 -410.43273 0.0015083021 0.00062087681 0.0040896026 -0.00018557293 -410.43273 0 46000 -410.43273 -410.43273 1.703416e-06 -7.8098767e-07 -1.4416098e-06 7.3328455e-06 -410.43273 0 46100 -410.43273 -410.43273 -2.790874e-09 -6.438689e-08 3.9838861e-08 1.6175407e-08 -410.43273 0 46144 -410.43273 -410.43273 -2.0815931e-08 -1.1590044e-08 -3.1057475e-08 -1.9800275e-08 -410.43273 0 Loop time of 0.628999 on 1 procs for 821 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 = -410.431947678 -410.43273462 -410.43273462 Force two-norm initial, final = 0.391801 3.33094e-11 Force max component initial, final = 0.316091 2.65636e-11 Final line search alpha, max atom move = 1 2.65636e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 84.48 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.71 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 3.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.13 Other | | 0.05944 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 46144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46144 -410.46318 -410.46318 -182.49588 184.71071 -279.30575 -452.89261 -410.46318 0 46200 -410.4642 -410.4642 43.16262 15.410476 38.998607 75.078777 -410.4642 0 46300 -410.46426 -410.46426 0.36734064 0.3936823 -0.047678445 0.75601806 -410.46426 0 46400 -410.46426 -410.46426 1.4881978 1.0166342 3.1312788 0.31668024 -410.46426 0 46500 -410.46426 -410.46426 0.01015933 0.28762251 -0.17452174 -0.082622784 -410.46426 0 46600 -410.46426 -410.46426 -0.0040073106 -0.002306143 -0.01065067 0.00093488131 -410.46426 0 46700 -410.46426 -410.46426 -6.1486368e-07 -1.8653463e-05 8.1951563e-06 8.6137161e-06 -410.46426 0 46800 -410.46426 -410.46426 4.5654221e-07 4.4961377e-07 7.121532e-07 2.0785966e-07 -410.46426 0 46900 -410.46426 -410.46426 4.2421551e-09 -9.7808736e-09 3.9928189e-08 -1.7420851e-08 -410.46426 0 46935 -410.46426 -410.46426 9.9145148e-09 1.2373949e-08 1.6797942e-08 5.7165339e-10 -410.46426 0 Loop time of 0.650987 on 1 procs for 791 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 = -410.463183047 -410.464264383 -410.464264383 Force two-norm initial, final = 0.496897 1.87628e-11 Force max component initial, final = 0.387337 1.43658e-11 Final line search alpha, max atom move = 1 1.43658e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54057 | 0.54057 | 0.54057 | 0.0 | 83.04 Neigh | 0.027739 | 0.027739 | 0.027739 | 0.0 | 4.26 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 3.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.06101 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 46935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46935 -410.49583 -410.49583 -174.87429 271.20004 -327.13089 -468.69202 -410.49583 0 47000 -410.49694 -410.49694 -17.2401 8.9574998 -33.828594 -26.849207 -410.49694 0 47100 -410.49696 -410.49696 -0.19922828 -0.17874582 -0.13251848 -0.28642054 -410.49696 0 47200 -410.49696 -410.49696 -0.017444961 -0.068376464 0.077794589 -0.061753009 -410.49696 0 47300 -410.49696 -410.49696 -0.0043568506 -0.0039929665 -0.0042324126 -0.0048451728 -410.49696 0 47400 -410.49696 -410.49696 -7.5116483e-06 -1.0667631e-05 -4.2698202e-06 -7.5974939e-06 -410.49696 0 47499 -410.49696 -410.49696 9.8176804e-09 1.1784825e-08 -3.680498e-10 1.8036266e-08 -410.49696 0 Loop time of 0.449745 on 1 procs for 564 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 = -410.495830532 -410.496963615 -410.496963615 Force two-norm initial, final = 0.554288 1.99063e-11 Force max component initial, final = 0.400787 1.54248e-11 Final line search alpha, max atom move = 1 1.54248e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37595 | 0.37595 | 0.37595 | 0.0 | 83.59 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 3.79 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 3.17 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04181 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 47499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47499 -410.52406 -410.52406 -141.39794 330.76144 -363.72159 -391.23369 -410.52406 0 47500 -410.52417 -410.52417 199.62606 322.61864 105.6261 170.63344 -410.52417 0 47600 -410.52489 -410.52489 -0.49071512 0.049429091 -1.1993004 -0.32227409 -410.52489 0 47700 -410.52489 -410.52489 -0.36879785 -0.17093548 -0.6935156 -0.24194247 -410.52489 0 47800 -410.52489 -410.52489 -0.71643632 -0.77730033 -0.77484553 -0.59716312 -410.52489 0 47900 -410.52489 -410.52489 -0.14415567 -0.10548656 -0.25834904 -0.068631418 -410.52489 0 48000 -410.52489 -410.52489 -0.13995831 -0.0992746 0.005899561 -0.3264999 -410.52489 0 48100 -410.52489 -410.52489 -0.022562922 0.016444594 -0.047915131 -0.03621823 -410.52489 0 48200 -410.52489 -410.52489 -0.01061273 -0.025792347 -0.0098939788 0.0038481364 -410.52489 0 48300 -410.52489 -410.52489 -1.0207988e-06 7.5612084e-06 -1.541505e-05 4.7914454e-06 -410.52489 0 48400 -410.52489 -410.52489 -3.728835e-06 -4.2114422e-06 -3.809339e-06 -3.1657237e-06 -410.52489 0 48478 -410.52489 -410.52489 5.6795393e-10 8.7705423e-09 1.0154412e-07 -1.086108e-07 -410.52489 0 Loop time of 0.738712 on 1 procs for 979 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 = -410.524061091 -410.524893666 -410.524893666 Force two-norm initial, final = 0.546473 1.29531e-10 Force max component initial, final = 0.334501 9.28703e-11 Final line search alpha, max atom move = 1 9.28703e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63005 | 0.63005 | 0.63005 | 0.0 | 85.29 Neigh | 0.014526 | 0.014526 | 0.014526 | 0.0 | 1.97 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 3.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.12 Other | | 0.06944 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 48478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48478 -410.54017 -410.54017 -74.803498 370.38417 -382.65335 -212.14131 -410.54017 0 48500 -410.54048 -410.54048 -3.3182876 3.032305 -10.065535 -2.9216333 -410.54048 0 48600 -410.54052 -410.54052 2.0681098 1.582558 1.0682975 3.5534739 -410.54052 0 48700 -410.54052 -410.54052 1.8163432 2.5834574 2.2616146 0.60395763 -410.54052 0 48800 -410.54052 -410.54052 0.0047207342 0.22949398 -0.15158113 -0.063750646 -410.54052 0 48900 -410.54052 -410.54052 -0.0018432822 -0.021262682 0.0052242959 0.010508539 -410.54052 0 49000 -410.54052 -410.54052 -2.3946722e-05 -0.00045071007 0.00026869594 0.00011017396 -410.54052 0 49100 -410.54052 -410.54052 -7.3144347e-07 -1.1420193e-05 -4.6814456e-06 1.3907308e-05 -410.54052 0 49200 -410.54052 -410.54052 -3.0978064e-09 -5.0250242e-09 -5.145817e-09 8.7742196e-10 -410.54052 0 49300 -410.54052 -410.54052 -2.0393887e-09 -1.5204502e-09 -2.3145851e-09 -2.2831308e-09 -410.54052 0 49345 -410.54052 -410.54052 2.3380913e-09 3.8328031e-10 -1.9560137e-09 8.5870074e-09 -410.54052 0 Loop time of 0.614404 on 1 procs for 867 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 = -410.540172824 -410.540518896 -410.540518896 Force two-norm initial, final = 0.493403 7.84151e-12 Force max component initial, final = 0.327125 7.34134e-12 Final line search alpha, max atom move = 1 7.34134e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51965 | 0.51965 | 0.51965 | 0.0 | 84.58 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.03 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 3.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.12 Other | | 0.05552 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 49345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49345 -410.53632 -410.53632 20.48291 382.63325 -379.17235 57.987829 -410.53632 0 49400 -410.53648 -410.53648 -5.780213 2.0407867 -11.762879 -7.6185469 -410.53648 0 49500 -410.53648 -410.53648 -4.7881981 0.43712537 -13.394119 -1.4076008 -410.53648 0 49600 -410.53648 -410.53648 -1.2844102 1.0851864 -2.43509 -2.503327 -410.53648 0 49700 -410.53648 -410.53648 0.18143449 0.21033705 0.10229535 0.23167107 -410.53648 0 49800 -410.53648 -410.53648 -0.044693268 -0.012065653 -0.092391726 -0.029622423 -410.53648 0 49900 -410.53648 -410.53648 -0.0015359298 -0.0057481667 0.0053179739 -0.0041775967 -410.53648 0 50000 -410.53648 -410.53648 -4.2023363e-05 0.0026421255 -0.00011042986 -0.0026577657 -410.53648 0 50100 -410.53648 -410.53648 -1.0051582e-06 -1.5810727e-06 -4.5452921e-07 -9.7987267e-07 -410.53648 0 50129 -410.53648 -410.53648 -4.3208053e-08 -7.597888e-08 -7.0393085e-08 1.6747806e-08 -410.53648 0 Loop time of 0.548711 on 1 procs for 784 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 = -410.536318005 -410.536480833 -410.536480833 Force two-norm initial, final = 0.463994 9.31742e-11 Force max component initial, final = 0.327088 6.49299e-11 Final line search alpha, max atom move = 1 6.49299e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4701 | 0.4701 | 0.4701 | 0.0 | 85.67 Neigh | 0.010187 | 0.010187 | 0.010187 | 0.0 | 1.86 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 3.17 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.13 Other | | 0.05021 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 50129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50129 -410.50701 -410.50701 133.97733 361.46777 -351.36778 391.832 -410.50701 0 50200 -410.50786 -410.50786 11.918339 29.42059 19.381774 -13.047346 -410.50786 0 50300 -410.50788 -410.50788 0.97905185 2.4521599 -0.53122842 1.0162241 -410.50788 0 50400 -410.50788 -410.50788 0.51539906 -0.13669694 1.3666124 0.31628171 -410.50788 0 50500 -410.50788 -410.50788 0.22423263 0.58199691 0.46192861 -0.37122763 -410.50788 0 50600 -410.50788 -410.50788 0.035608654 0.020210169 0.044720248 0.041895544 -410.50788 0 50700 -410.50788 -410.50788 4.6006903e-05 7.1623723e-05 2.7091521e-05 3.9305466e-05 -410.50788 0 50800 -410.50788 -410.50788 -6.1982395e-06 -5.7615741e-06 -6.0433049e-06 -6.7898394e-06 -410.50788 0 50877 -410.50788 -410.50788 4.0324416e-08 4.6277662e-08 4.1726455e-08 3.2969132e-08 -410.50788 0 Loop time of 0.53298 on 1 procs for 748 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 = -410.507010474 -410.507880211 -410.507880211 Force two-norm initial, final = 0.556167 1.06659e-10 Force max component initial, final = 0.334956 3.95557e-11 Final line search alpha, max atom move = 1 3.95557e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45272 | 0.45272 | 0.45272 | 0.0 | 84.94 Neigh | 0.014146 | 0.014146 | 0.014146 | 0.0 | 2.65 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 3.17 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.04844 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 50877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50877 -410.45141 -410.45141 247.91815 306.66825 -302.46164 739.54786 -410.45141 0 50900 -410.45382 -410.45382 -26.37947 25.375651 -93.93396 -10.5801 -410.45382 0 51000 -410.45409 -410.45409 -1.7180735 -2.4371211 -3.1272786 0.41017911 -410.45409 0 51100 -410.45409 -410.45409 -2.6517008 -1.4060391 -1.8653136 -4.6837498 -410.45409 0 51200 -410.45409 -410.45409 0.2204427 0.28691868 0.018530519 0.35587889 -410.45409 0 51300 -410.45409 -410.45409 0.0026638834 0.0077268726 -0.00041695253 0.0006817302 -410.45409 0 51400 -410.45409 -410.45409 0.011847293 0.014609886 0.0044302657 0.016501728 -410.45409 0 51500 -410.45409 -410.45409 0.00094725922 0.000805994 0.0078757954 -0.0058400117 -410.45409 0 51600 -410.45409 -410.45409 5.671853e-06 8.8188524e-06 4.7817482e-06 3.4149583e-06 -410.45409 0 51700 -410.45409 -410.45409 1.7564997e-07 5.6923767e-08 2.6825219e-07 2.0177395e-07 -410.45409 0 51732 -410.45409 -410.45409 -2.4887547e-08 -2.6301538e-08 -3.3320136e-08 -1.5040968e-08 -410.45409 0 Loop time of 0.622974 on 1 procs for 855 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 = -410.451406032 -410.454089811 -410.454089811 Force two-norm initial, final = 0.758441 4.10802e-11 Force max component initial, final = 0.63227 2.85009e-11 Final line search alpha, max atom move = 1 2.85009e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52334 | 0.52334 | 0.52334 | 0.0 | 84.01 Neigh | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.65 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 3.20 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.05605 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 51732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51732 -410.37368 -410.37368 337.87694 222.15184 -241.20404 1032.683 -410.37368 0 51800 -410.37862 -410.37862 3.8169895 27.168871 8.6085666 -24.326469 -410.37862 0 51900 -410.37872 -410.37872 -0.62712393 -1.2687086 0.11112877 -0.72379199 -410.37872 0 52000 -410.37872 -410.37872 -0.38820538 0.094074024 0.24685216 -1.5055423 -410.37872 0 52100 -410.37872 -410.37872 -0.080895622 -0.075958349 -0.089295905 -0.077432612 -410.37872 0 52200 -410.37872 -410.37872 -4.2916234e-05 0.00036635305 -0.00097573947 0.00048063771 -410.37872 0 52300 -410.37872 -410.37872 -2.3537182e-07 1.9257028e-06 -3.2024523e-06 5.7063405e-07 -410.37872 0 52400 -410.37872 -410.37872 6.4624854e-08 3.8610027e-08 7.4133724e-08 8.113081e-08 -410.37872 0 52460 -410.37872 -410.37872 4.0441324e-09 5.9122839e-09 1.0336193e-09 5.1864941e-09 -410.37872 0 Loop time of 0.532662 on 1 procs for 728 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 = -410.373675038 -410.378718622 -410.378718622 Force two-norm initial, final = 0.968778 9.68638e-12 Force max component initial, final = 0.883063 5.05722e-12 Final line search alpha, max atom move = 1 5.05722e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44175 | 0.44175 | 0.44175 | 0.0 | 82.93 Neigh | 0.025537 | 0.025537 | 0.025537 | 0.0 | 4.79 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 3.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.0472 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 70 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 : 52460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52460 -410.28061 -410.28061 387.05821 118.46448 -176.91808 1219.6282 -410.28061 0 52500 -410.28732 -410.28732 36.198357 43.757092 28.082688 36.755292 -410.28732 0 52600 -410.28759 -410.28759 -5.7052526 -8.1880604 -3.3271626 -5.6005347 -410.28759 0 52700 -410.2876 -410.2876 0.78818191 1.0846559 0.047881242 1.2320086 -410.2876 0 52800 -410.2876 -410.2876 0.023880288 0.076144489 0.070036904 -0.074540529 -410.2876 0 52900 -410.2876 -410.2876 0.00033596429 0.011966812 -0.019501411 0.0085424925 -410.2876 0 53000 -410.2876 -410.2876 0.00014542356 9.3591009e-05 -3.1518142e-05 0.00037419781 -410.2876 0 53100 -410.2876 -410.2876 7.1259381e-10 3.7052427e-08 -2.4719502e-08 -1.0195144e-08 -410.2876 0 53135 -410.2876 -410.2876 -1.1834148e-08 -6.4924894e-09 -5.3126638e-08 2.4116684e-08 -410.2876 0 Loop time of 0.513066 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 = -410.280614407 -410.287595634 -410.287595634 Force two-norm initial, final = 1.11348 5.1282e-11 Force max component initial, final = 1.04321 4.5462e-11 Final line search alpha, max atom move = 1 4.5462e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42157 | 0.42157 | 0.42157 | 0.0 | 82.17 Neigh | 0.028329 | 0.028329 | 0.028329 | 0.0 | 5.52 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 3.33 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.12 Other | | 0.04534 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 53135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53135 -410.17877 -410.17877 406.24588 20.243585 -114.00869 1312.5028 -410.17877 0 53200 -410.18673 -410.18673 -19.690715 25.439549 -30.602997 -53.908698 -410.18673 0 53300 -410.18685 -410.18685 1.4964083 1.921643 0.23455201 2.33303 -410.18685 0 53400 -410.18686 -410.18686 -1.3984755 -2.7395934 -1.5932693 0.1374362 -410.18686 0 53500 -410.18686 -410.18686 -0.49593572 -0.55882656 -0.66891198 -0.26006862 -410.18686 0 53600 -410.18686 -410.18686 -0.00029300552 -0.0012311485 0.00045055334 -9.8421414e-05 -410.18686 0 53700 -410.18686 -410.18686 -0.00018662866 -0.00013111131 -0.0001711885 -0.00025758616 -410.18686 0 53800 -410.18686 -410.18686 1.0733898e-06 1.4759557e-05 -9.7895595e-06 -1.7498283e-06 -410.18686 0 53900 -410.18686 -410.18686 7.8683922e-10 2.3571152e-08 -2.0482457e-08 -7.2817793e-10 -410.18686 0 53970 -410.18686 -410.18686 4.4893441e-09 -3.2375757e-09 -9.0757816e-09 2.578139e-08 -410.18686 0 Loop time of 0.619264 on 1 procs for 835 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 = -410.178770959 -410.186855125 -410.186855125 Force two-norm initial, final = 1.18976 2.44913e-11 Force max component initial, final = 1.123 2.20535e-11 Final line search alpha, max atom move = 1 2.20535e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51437 | 0.51437 | 0.51437 | 0.0 | 83.06 Neigh | 0.029164 | 0.029164 | 0.029164 | 0.0 | 4.71 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.23 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.12 Other | | 0.05486 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 53970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53970 -410.07409 -410.07409 423.12662 -41.512998 -52.691512 1363.5844 -410.07409 0 54000 -410.0822 -410.0822 -29.972865 -16.039098 -63.13363 -10.745869 -410.0822 0 54100 -410.08265 -410.08265 5.0439527 9.8379948 -5.2730084 10.566872 -410.08265 0 54200 -410.08265 -410.08265 -0.31575724 0.11220514 -3.5227434 2.4632666 -410.08265 0 54300 -410.08265 -410.08265 0.085525947 1.0029305 0.17571078 -0.92206345 -410.08265 0 54400 -410.08265 -410.08265 0.0015723242 -0.009246184 0.042055353 -0.028092197 -410.08265 0 54500 -410.08265 -410.08265 0.00022408634 0.0023823237 -0.0038961783 0.0021861136 -410.08265 0 54600 -410.08265 -410.08265 -1.6582035e-06 1.1416182e-05 9.8961927e-05 -0.00011535272 -410.08265 0 54700 -410.08265 -410.08265 -1.4240011e-06 -1.4574483e-06 -1.4910149e-06 -1.32354e-06 -410.08265 0 54800 -410.08265 -410.08265 -8.8009311e-09 -1.1376952e-08 -1.1409519e-08 -3.6163223e-09 -410.08265 0 54820 -410.08265 -410.08265 -8.6713147e-09 -1.4842599e-08 -1.2574995e-08 1.4036506e-09 -410.08265 0 Loop time of 0.640357 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 = -410.074087431 -410.082648884 -410.082648884 Force two-norm initial, final = 1.23369 2.07659e-11 Force max component initial, final = 1.16709 1.2711e-11 Final line search alpha, max atom move = 1 1.2711e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53749 | 0.53749 | 0.53749 | 0.0 | 83.94 Neigh | 0.02278 | 0.02278 | 0.02278 | 0.0 | 3.56 Comm | 0.02058 | 0.02058 | 0.02058 | 0.0 | 3.21 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.05857 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 61 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 : 54820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54820 -409.97261 -409.97261 443.15278 -60.175223 1.7346093 1387.8989 -409.97261 0 54900 -409.98105 -409.98105 10.051653 14.220209 7.8254041 8.1093456 -409.98105 0 55000 -409.98111 -409.98111 2.0881127 3.253854 4.5115687 -1.5010846 -409.98111 0 55100 -409.98111 -409.98111 3.5994361 1.9434491 1.6877509 7.1671084 -409.98111 0 55200 -409.98111 -409.98111 -0.038741566 -0.069701581 -0.075668672 0.029145555 -409.98111 0 55300 -409.98111 -409.98111 -0.00046783888 -0.0015303926 -0.00024450345 0.00037137945 -409.98111 0 55400 -409.98111 -409.98111 2.9748404e-06 4.0893936e-06 -1.1651758e-05 1.6486885e-05 -409.98111 0 55500 -409.98111 -409.98111 3.2944649e-06 3.9353246e-06 2.1352004e-06 3.8128695e-06 -409.98111 0 55568 -409.98111 -409.98111 -1.6820385e-08 2.8788987e-07 -3.8518116e-07 4.6830129e-08 -409.98111 0 Loop time of 0.630589 on 1 procs for 748 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 = -409.972614707 -409.981112742 -409.981112742 Force two-norm initial, final = 1.25269 4.61456e-10 Force max component initial, final = 1.18831 3.29901e-10 Final line search alpha, max atom move = 1 3.29901e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51682 | 0.51682 | 0.51682 | 0.0 | 81.96 Neigh | 0.032788 | 0.032788 | 0.032788 | 0.0 | 5.20 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.32 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.05912 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 55568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55568 -409.87951 -409.87951 441.8551 -65.75083 36.145925 1355.1702 -409.87951 0 55600 -409.88686 -409.88686 28.899097 19.287408 17.456654 49.953228 -409.88686 0 55700 -409.88725 -409.88725 6.8510046 2.267597 8.8947334 9.3906833 -409.88725 0 55800 -409.88725 -409.88725 0.22840341 0.20890246 -0.37155909 0.84786687 -409.88725 0 55900 -409.88725 -409.88725 0.39492762 0.88609955 0.40116408 -0.10248078 -409.88725 0 56000 -409.88725 -409.88725 -0.0045617824 0.0076996829 0.0087632387 -0.030148269 -409.88725 0 56100 -409.88725 -409.88725 0.00022472552 0.00021341968 0.00020456192 0.00025619497 -409.88725 0 56200 -409.88725 -409.88725 -7.0360365e-06 5.073795e-07 -1.4763267e-05 -6.852222e-06 -409.88725 0 56300 -409.88725 -409.88725 -1.4026869e-08 -1.5062272e-07 1.5742944e-07 -4.8887327e-08 -409.88725 0 56319 -409.88725 -409.88725 7.8824033e-08 1.1237448e-07 4.1139796e-08 8.2957818e-08 -409.88725 0 Loop time of 0.587332 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 = -409.879512239 -409.887248125 -409.887248125 Force two-norm initial, final = 1.22058 1.26707e-10 Force max component initial, final = 1.16072 9.63044e-11 Final line search alpha, max atom move = 1 9.63044e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48565 | 0.48565 | 0.48565 | 0.0 | 82.69 Neigh | 0.02834 | 0.02834 | 0.02834 | 0.0 | 4.83 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 3.23 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.12 Other | | 0.0535 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 56319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56319 -409.79728 -409.79728 395.75582 -95.801753 41.210659 1241.8586 -409.79728 0 56400 -409.80355 -409.80355 -41.395621 -69.907257 -55.120893 0.84128637 -409.80355 0 56500 -409.80359 -409.80359 1.4305421 2.2567584 1.1971264 0.83774147 -409.80359 0 56600 -409.80359 -409.80359 -0.23780119 -0.32185791 -0.077030454 -0.31451519 -409.80359 0 56700 -409.80359 -409.80359 -3.1813339e-05 -3.0676532e-05 -5.0084384e-05 -1.4679102e-05 -409.80359 0 56800 -409.80359 -409.80359 -6.7839023e-07 -1.7263016e-06 -2.2157132e-06 1.9068441e-06 -409.80359 0 56888 -409.80359 -409.80359 -7.7742408e-09 -8.4866254e-09 -5.4971477e-09 -9.3389493e-09 -409.80359 0 Loop time of 0.476704 on 1 procs for 569 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 = -409.797281036 -409.803587647 -409.803587647 Force two-norm initial, final = 1.11893 1.40163e-11 Force max component initial, final = 1.06407 8.00097e-12 Final line search alpha, max atom move = 1 8.00097e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38191 | 0.38191 | 0.38191 | 0.0 | 80.11 Neigh | 0.034462 | 0.034462 | 0.034462 | 0.0 | 7.23 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.04339 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 56888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56888 -409.72572 -409.72572 319.5 -140.70526 28.16875 1071.0365 -409.72572 0 56900 -409.72963 -409.72963 -47.915922 -57.576125 -61.423993 -24.74765 -409.72963 0 57000 -409.73033 -409.73033 9.1316896 -20.435476 27.452763 20.377782 -409.73033 0 57100 -409.73038 -409.73038 0.41982985 0.94504886 0.11627873 0.19816195 -409.73038 0 57200 -409.73038 -409.73038 0.45395709 0.99244978 0.098280306 0.27114118 -409.73038 0 57300 -409.73038 -409.73038 0.030478866 -0.022815941 0.0095293317 0.10472321 -409.73038 0 57400 -409.73038 -409.73038 0.00015080414 0.00027575598 -0.0017198893 0.0018965457 -409.73038 0 57500 -409.73038 -409.73038 8.7214355e-06 1.0283638e-05 1.2117541e-05 3.7631267e-06 -409.73038 0 57555 -409.73038 -409.73038 5.0750205e-10 1.5905264e-08 1.3090969e-08 -2.7473727e-08 -409.73038 0 Loop time of 0.56178 on 1 procs for 667 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 = -409.72571958 -409.730378382 -409.730378382 Force two-norm initial, final = 0.969719 5.0248e-11 Force max component initial, final = 0.918019 2.35458e-11 Final line search alpha, max atom move = 1 2.35458e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46135 | 0.46135 | 0.46135 | 0.0 | 82.12 Neigh | 0.027458 | 0.027458 | 0.027458 | 0.0 | 4.89 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 3.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.13 Other | | 0.05366 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 Neighbor list builds = 69 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 : 57555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57555 -409.66404 -409.66404 254.49398 -145.88208 18.833804 890.53022 -409.66404 0 57600 -409.66716 -409.66716 26.16325 28.799165 2.0019297 47.688656 -409.66716 0 57700 -409.66729 -409.66729 2.0389664 3.0485823 0.68762258 2.3806944 -409.66729 0 57800 -409.66729 -409.66729 -1.812664 -0.20608541 -2.0387809 -3.1931256 -409.66729 0 57900 -409.66729 -409.66729 -0.010301901 -0.039191536 0.0019395677 0.0063462642 -409.66729 0 58000 -409.66729 -409.66729 -4.5982191e-05 0.00034543549 -0.00039159026 -9.1791803e-05 -409.66729 0 58100 -409.66729 -409.66729 -1.7864349e-08 1.1278745e-07 -4.2020844e-08 -1.2435965e-07 -409.66729 0 58183 -409.66729 -409.66729 1.1881831e-08 8.9946143e-09 1.0131849e-08 1.651903e-08 -409.66729 0 Loop time of 0.487627 on 1 procs for 628 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 = -409.664041841 -409.667290172 -409.667290172 Force two-norm initial, final = 0.81017 1.93785e-11 Force max component initial, final = 0.763515 1.41615e-11 Final line search alpha, max atom move = 1 1.41615e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39789 | 0.39789 | 0.39789 | 0.0 | 81.60 Neigh | 0.028667 | 0.028667 | 0.028667 | 0.0 | 5.88 Comm | 0.016391 | 0.016391 | 0.016391 | 0.0 | 3.36 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.04398 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15693 ave 15693 max 15693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15693 Ave neighs/atom = 135.284 Neighbor list builds = 67 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 : 58183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58183 -409.61241 -409.61241 213.59138 -96.721788 18.70102 718.79492 -409.61241 0 58200 -409.61433 -409.61433 4.772879 6.6904414 -9.9622285 17.590424 -409.61433 0 58300 -409.61457 -409.61457 0.55323746 0.97191522 0.31764298 0.37015418 -409.61457 0 58400 -409.61457 -409.61457 -0.19172921 -0.00012213744 -0.63609003 0.061024551 -409.61457 0 58500 -409.61457 -409.61457 0.028512974 -0.059708934 0.078543538 0.066704317 -409.61457 0 58600 -409.61457 -409.61457 0.0091574704 -0.012797501 0.0043338982 0.035936014 -409.61457 0 58700 -409.61457 -409.61457 1.959256e-06 1.5636744e-05 -2.6581014e-05 1.6822039e-05 -409.61457 0 58800 -409.61457 -409.61457 3.1931992e-07 5.2748926e-07 3.0118857e-07 1.2928193e-07 -409.61457 0 58872 -409.61457 -409.61457 -8.6508047e-09 5.9713146e-08 -1.4083929e-08 -7.1581631e-08 -409.61457 0 Loop time of 0.537482 on 1 procs for 689 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 = -409.612410886 -409.614566822 -409.614566822 Force two-norm initial, final = 0.652068 8.43322e-11 Force max component initial, final = 0.616415 6.13823e-11 Final line search alpha, max atom move = 1 6.13823e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45019 | 0.45019 | 0.45019 | 0.0 | 83.76 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.46 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.25 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05044 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 58872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58872 -409.57169 -409.57169 179.07173 -31.239532 19.188063 549.26667 -409.57169 0 58900 -409.57291 -409.57291 35.99761 46.741639 22.650015 38.601175 -409.57291 0 59000 -409.57299 -409.57299 0.17179045 0.23417107 0.39137095 -0.11017067 -409.57299 0 59100 -409.57299 -409.57299 1.6868876 0.57165631 2.59775 1.8912564 -409.57299 0 59200 -409.57299 -409.57299 0.91103012 1.3601565 1.1080385 0.26489536 -409.57299 0 59300 -409.57299 -409.57299 0.0039107168 0.011415793 0.0023445699 -0.0020282123 -409.57299 0 59353 -409.57299 -409.57299 -0.054446765 -0.028352475 -0.073649579 -0.061338241 -409.57299 0 Loop time of 0.364243 on 1 procs for 481 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 = -409.571693278 -409.572989719 -409.572989719 Force two-norm initial, final = 0.495692 8.61503e-05 Force max component initial, final = 0.471125 6.31815e-05 Final line search alpha, max atom move = 1 6.31815e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30252 | 0.30252 | 0.30252 | 0.0 | 83.06 Neigh | 0.016241 | 0.016241 | 0.016241 | 0.0 | 4.46 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 3.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.12 Other | | 0.0329 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 59353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59353 -409.54297 -409.54297 131.80191 7.8254779 13.217825 374.36242 -409.54297 0 59400 -409.54358 -409.54358 -1.4712574 -0.083678904 -2.5676206 -1.7624728 -409.54358 0 59500 -409.54359 -409.54359 0.39008372 -0.077471132 0.46087277 0.78684953 -409.54359 0 59600 -409.54359 -409.54359 0.87135075 2.3046301 0.79925606 -0.48983388 -409.54359 0 59700 -409.54359 -409.54359 0.25839521 0.80139693 -0.30423939 0.2780281 -409.54359 0 59800 -409.54359 -409.54359 0.00054685797 0.33092215 0.018487154 -0.34776873 -409.54359 0 59900 -409.54359 -409.54359 0.0006721704 0.0035288852 0.00060715327 -0.0021195272 -409.54359 0 60000 -409.54359 -409.54359 3.5392977e-05 3.2089588e-05 2.745567e-05 4.6633673e-05 -409.54359 0 60100 -409.54359 -409.54359 1.3912722e-08 -7.9514358e-08 -1.3174852e-08 1.3442738e-07 -409.54359 0 Loop time of 0.559925 on 1 procs for 747 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 = -409.542966566 -409.543594625 -409.543594625 Force two-norm initial, final = 0.337987 1.56571e-10 Force max component initial, final = 0.321158 1.15323e-10 Final line search alpha, max atom move = 1 1.15323e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47525 | 0.47525 | 0.47525 | 0.0 | 84.88 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 2.30 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.29 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.13 Other | | 0.05253 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 60100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60100 -409.52736 -409.52736 70.711609 14.535644 1.6482581 195.95093 -409.52736 0 60200 -409.52755 -409.52755 -1.4144824 -2.7891379 -1.8756194 0.42131011 -409.52755 0 60300 -409.52755 -409.52755 -0.14108721 -0.084876986 -0.15268884 -0.1856958 -409.52755 0 60400 -409.52755 -409.52755 -0.029421129 -0.072146256 -0.026808764 0.010691634 -409.52755 0 60500 -409.52755 -409.52755 -3.5136259e-06 -0.00010925103 -0.00011378635 0.0002124965 -409.52755 0 60600 -409.52755 -409.52755 -8.0080406e-09 -1.1621345e-08 -2.7319885e-09 -9.6707886e-09 -409.52755 0 60619 -409.52755 -409.52755 -2.8881589e-08 -3.3990315e-08 -1.6638224e-08 -3.6016229e-08 -409.52755 0 Loop time of 0.382426 on 1 procs for 519 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 = -409.52736219 -409.527546851 -409.527546851 Force two-norm initial, final = 0.17778 4.77422e-11 Force max component initial, final = 0.168123 3.09016e-11 Final line search alpha, max atom move = 1 3.09016e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32173 | 0.32173 | 0.32173 | 0.0 | 84.13 Neigh | 0.012612 | 0.012612 | 0.012612 | 0.0 | 3.30 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.12 Other | | 0.03526 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 60619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60619 -409.52577 -409.52577 7.6028588 13.24577 -11.534445 21.097252 -409.52577 0 60700 -409.52578 -409.52578 0.10253972 -0.082228602 -0.43330341 0.82315116 -409.52578 0 60800 -409.52578 -409.52578 0.062267811 0.012660817 0.027014522 0.14712809 -409.52578 0 60900 -409.52578 -409.52578 0.11133349 -0.010155011 0.31007372 0.034081758 -409.52578 0 61000 -409.52578 -409.52578 -0.0024005707 0.0001925053 -0.0060124185 -0.001381799 -409.52578 0 61100 -409.52578 -409.52578 3.7440518e-06 7.9413359e-05 -8.6905594e-05 1.872439e-05 -409.52578 0 61200 -409.52578 -409.52578 2.8864822e-07 5.4473204e-06 -5.009501e-06 4.2812525e-07 -409.52578 0 61291 -409.52578 -409.52578 9.3840879e-08 7.8210317e-08 9.3647285e-08 1.0966503e-07 -409.52578 0 Loop time of 0.500509 on 1 procs for 672 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.525770415 -409.525781772 -409.525781772 Force two-norm initial, final = 0.0275715 1.42063e-10 Force max component initial, final = 0.0181024 9.40978e-11 Final line search alpha, max atom move = 1 9.40978e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43364 | 0.43364 | 0.43364 | 0.0 | 86.64 Neigh | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.29 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 3.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.04889 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 61291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61291 -409.5382 -409.5382 -55.334858 9.3066956 -25.099553 -150.21172 -409.5382 0 61300 -409.53829 -409.53829 -79.743483 -69.385474 -54.338578 -115.5064 -409.53829 0 61400 -409.53831 -409.53831 0.6403107 -0.24335022 3.1424949 -0.97821258 -409.53831 0 61500 -409.53831 -409.53831 0.23053783 0.40246011 0.057679746 0.23147362 -409.53831 0 61600 -409.53831 -409.53831 0.18353632 0.092950091 0.29408141 0.16357746 -409.53831 0 61693 -409.53831 -409.53831 -0.003224416 -0.00086969782 -0.0018992042 -0.006904346 -409.53831 0 Loop time of 0.321712 on 1 procs for 402 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 = -409.538197569 -409.53831345 -409.53831345 Force two-norm initial, final = 0.138156 7.92367e-06 Force max component initial, final = 0.12889 5.92427e-06 Final line search alpha, max atom move = 1 5.92427e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27174 | 0.27174 | 0.27174 | 0.0 | 84.47 Neigh | 0.0077322 | 0.0077322 | 0.0077322 | 0.0 | 2.40 Comm | 0.010558 | 0.010558 | 0.010558 | 0.0 | 3.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.13 Other | | 0.03121 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 61693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61693 -409.56369 -409.56369 -118.28768 4.8148005 -38.08711 -321.59073 -409.56369 0 61700 -409.56406 -409.56406 -8.9810224 -8.9677207 -19.679944 1.7045978 -409.56406 0 61800 -409.56418 -409.56418 1.0037043 -2.4054711 2.6455882 2.7709958 -409.56418 0 61900 -409.56418 -409.56418 -0.27442816 -0.44763374 -1.580251 1.2046003 -409.56418 0 62000 -409.56418 -409.56418 0.030922367 -0.13479136 0.31191881 -0.084360352 -409.56418 0 62100 -409.56418 -409.56418 0.0051963842 -0.010627435 0.017652322 0.0085642658 -409.56418 0 62200 -409.56418 -409.56418 0.00079122653 0.0012245753 0.00034452487 0.00080457942 -409.56418 0 62300 -409.56418 -409.56418 4.5319918e-06 -1.7267834e-05 1.4375331e-05 1.6488478e-05 -409.56418 0 62326 -409.56418 -409.56418 3.1657688e-07 -2.6427465e-06 3.0600626e-06 5.3241455e-07 -409.56418 0 Loop time of 0.503288 on 1 procs for 633 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 = -409.563690121 -409.564182831 -409.564182831 Force two-norm initial, final = 0.292079 3.52292e-09 Force max component initial, final = 0.275927 2.62531e-09 Final line search alpha, max atom move = 1 2.62531e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41912 | 0.41912 | 0.41912 | 0.0 | 83.28 Neigh | 0.018601 | 0.018601 | 0.018601 | 0.0 | 3.70 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 3.29 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.13 Other | | 0.04821 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 62326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62326 -409.60115 -409.60115 -171.42544 24.810638 -45.977667 -493.1093 -409.60115 0 62400 -409.60226 -409.60226 41.749261 53.390195 36.782324 35.075265 -409.60226 0 62500 -409.60227 -409.60227 -0.42315601 0.1349248 -1.2384656 -0.16592725 -409.60227 0 62600 -409.60227 -409.60227 -0.56074742 -0.31737388 -1.0116062 -0.35326218 -409.60227 0 62700 -409.60227 -409.60227 -0.004088795 -0.011416598 0.0084048133 -0.0092546007 -409.60227 0 62800 -409.60227 -409.60227 -0.00019237852 -0.000234064 -0.000269549 -7.3522549e-05 -409.60227 0 62900 -409.60227 -409.60227 -1.8467071e-07 -3.7243867e-06 -2.0719957e-06 5.2423703e-06 -409.60227 0 63000 -409.60227 -409.60227 4.6849065e-09 9.2618286e-09 -1.8506329e-09 6.6435238e-09 -409.60227 0 63098 -409.60227 -409.60227 7.8522339e-11 -1.1938604e-09 2.4151767e-09 -9.8574928e-10 -409.60227 0 Loop time of 0.589997 on 1 procs for 772 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 = -409.601148371 -409.602269128 -409.602269128 Force two-norm initial, final = 0.445892 3.55889e-12 Force max component initial, final = 0.423042 2.07171e-12 Final line search alpha, max atom move = 1 2.07171e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49163 | 0.49163 | 0.49163 | 0.0 | 83.33 Neigh | 0.022433 | 0.022433 | 0.022433 | 0.0 | 3.80 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 3.38 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.05517 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 63098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63098 -409.64991 -409.64991 -212.16922 74.539479 -44.917389 -666.12976 -409.64991 0 63100 -409.65004 -409.65004 -61.826888 -106.28522 -107.33442 28.138977 -409.65004 0 63200 -409.65189 -409.65189 -1.0555929 -1.1359542 -0.88958005 -1.1412443 -409.65189 0 63300 -409.6519 -409.6519 0.20411547 0.30875468 0.11495858 0.18863315 -409.6519 0 63400 -409.6519 -409.6519 0.049451794 0.09271638 0.025294409 0.030344593 -409.6519 0 63500 -409.6519 -409.6519 -3.5160667e-06 -1.2749277e-05 5.8532361e-06 -3.6521595e-06 -409.6519 0 63600 -409.6519 -409.6519 -2.5084349e-09 -4.2284009e-08 1.5080337e-08 1.9678368e-08 -409.6519 0 63623 -409.6519 -409.6519 -9.3384202e-09 -8.4302011e-09 -1.4938505e-08 -4.6465539e-09 -409.6519 0 Loop time of 0.428065 on 1 procs for 525 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 = -409.64990833 -409.651895275 -409.651895275 Force two-norm initial, final = 0.602046 1.53688e-11 Force max component initial, final = 0.571381 1.28115e-11 Final line search alpha, max atom move = 1 1.28115e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3543 | 0.3543 | 0.3543 | 0.0 | 82.77 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 4.03 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04151 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 63623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63623 -409.70981 -409.70981 -252.88463 120.73538 -38.899477 -840.48978 -409.70981 0 63700 -409.71287 -409.71287 -70.74026 -22.740827 -103.938 -85.541948 -409.71287 0 63800 -409.71291 -409.71291 1.7684079 1.8150551 0.066611464 3.4235571 -409.71291 0 63900 -409.71291 -409.71291 1.6445662 2.9470362 -0.13940576 2.1260682 -409.71291 0 64000 -409.71291 -409.71291 0.65291621 0.45508643 0.79924997 0.70441223 -409.71291 0 64100 -409.71291 -409.71291 -0.19889229 -0.2946776 -0.1271553 -0.17484396 -409.71291 0 64200 -409.71291 -409.71291 0.00063858622 0.0030872387 -0.00093916358 -0.00023231648 -409.71291 0 64300 -409.71291 -409.71291 -1.0882433e-05 -5.6227201e-06 8.6662653e-06 -3.5690844e-05 -409.71291 0 64400 -409.71291 -409.71291 1.2794411e-07 1.3253466e-07 1.265304e-07 1.2476728e-07 -409.71291 0 64476 -409.71291 -409.71291 4.3044755e-09 5.5333446e-09 3.5254087e-09 3.8546732e-09 -409.71291 0 Loop time of 0.691186 on 1 procs for 853 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 = -409.709805043 -409.712914775 -409.712914775 Force two-norm initial, final = 0.759762 8.48776e-12 Force max component initial, final = 0.720788 4.74343e-12 Final line search alpha, max atom move = 1 4.74343e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56637 | 0.56637 | 0.56637 | 0.0 | 81.94 Neigh | 0.034041 | 0.034041 | 0.034041 | 0.0 | 4.92 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 3.44 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06603 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 79 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 : 64476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64476 -409.78117 -409.78117 -306.59778 125.90697 -37.433129 -1008.2672 -409.78117 0 64500 -409.78526 -409.78526 19.462835 21.620738 -5.4613652 42.229133 -409.78526 0 64600 -409.78566 -409.78566 0.14894575 -17.822361 13.98307 4.2861286 -409.78566 0 64700 -409.78566 -409.78566 -0.62222938 -1.0104049 -1.2857401 0.42945686 -409.78566 0 64800 -409.78566 -409.78566 -0.42191108 -0.6757147 -0.54836808 -0.041650456 -409.78566 0 64900 -409.78566 -409.78566 0.43328086 0.1412425 0.66805744 0.49054263 -409.78566 0 65000 -409.78566 -409.78566 0.26092713 0.33041935 0.21365169 0.23871037 -409.78566 0 65100 -409.78566 -409.78566 0.0072278482 -0.0099015276 0.020723818 0.010861254 -409.78566 0 65200 -409.78566 -409.78566 0.0076381638 0.016676488 0.0095337332 -0.0032957295 -409.78566 0 65300 -409.78566 -409.78566 -0.0022616175 -0.0022478631 -0.0005468647 -0.0039901248 -409.78566 0 65400 -409.78566 -409.78566 -3.9660457e-05 -3.3245265e-05 -2.2037576e-05 -6.369853e-05 -409.78566 0 65500 -409.78566 -409.78566 -1.5809323e-07 -9.9462418e-08 -5.5678725e-07 1.8196999e-07 -409.78566 0 65593 -409.78566 -409.78566 3.2063188e-08 2.5715324e-09 3.9795749e-07 -3.0433946e-07 -409.78566 0 Loop time of 0.82684 on 1 procs for 1117 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 = -409.781174241 -409.785661635 -409.785661635 Force two-norm initial, final = 0.908193 4.33469e-10 Force max component initial, final = 0.864449 3.411e-10 Final line search alpha, max atom move = 1 3.411e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69555 | 0.69555 | 0.69555 | 0.0 | 84.12 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 2.92 Comm | 0.027108 | 0.027108 | 0.027108 | 0.0 | 3.28 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.13 Other | | 0.07876 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 61 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 : 65593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65593 -409.86475 -409.86475 -370.62748 86.761249 -43.36537 -1155.2783 -409.86475 0 65600 -409.86896 -409.86896 -30.352033 -21.526651 -71.488434 1.9589865 -409.86896 0 65700 -409.87073 -409.87073 -7.3276813 -3.563831 -24.39244 5.9732268 -409.87073 0 65800 -409.87076 -409.87076 3.7147127 2.8343288 3.3563775 4.9534317 -409.87076 0 65900 -409.87076 -409.87076 2.2703132 2.1193715 2.0052036 2.6863646 -409.87076 0 66000 -409.87076 -409.87076 -0.11837072 -0.065006267 -0.14760888 -0.14249703 -409.87076 0 66100 -409.87076 -409.87076 -0.00080117448 -0.012909456 -0.0016204858 0.012126418 -409.87076 0 66200 -409.87076 -409.87076 -4.0620406e-05 1.2913075e-05 -5.610791e-05 -7.8666383e-05 -409.87076 0 66300 -409.87076 -409.87076 1.1364195e-08 -2.8750992e-08 1.2768272e-07 -6.483914e-08 -409.87076 0 66391 -409.87076 -409.87076 9.1763738e-10 -1.0908907e-08 8.7774388e-09 4.8843808e-09 -409.87076 0 Loop time of 0.615252 on 1 procs for 798 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 = -409.864745409 -409.870758769 -409.870758769 Force two-norm initial, final = 1.03648 1.44763e-11 Force max component initial, final = 0.990184 9.34501e-12 Final line search alpha, max atom move = 1 9.34501e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 81.74 Neigh | 0.033242 | 0.033242 | 0.033242 | 0.0 | 5.40 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 3.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.14 Other | | 0.05739 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 66391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66391 -409.96087 -409.96087 -419.80084 44.993508 -42.198402 -1262.1976 -409.96087 0 66400 -409.9664 -409.9664 -402.24738 117.20769 -775.84599 -548.10385 -409.9664 0 66500 -409.96825 -409.96825 1.2102559 -0.68692436 3.2306297 1.0870624 -409.96825 0 66600 -409.96826 -409.96826 -0.91579297 -0.46480934 -0.26345644 -2.0191131 -409.96826 0 66700 -409.96826 -409.96826 -0.11698276 -0.36224259 1.2032177 -1.1919234 -409.96826 0 66800 -409.96826 -409.96826 0.076223125 -0.010086328 0.01381331 0.22494239 -409.96826 0 66900 -409.96826 -409.96826 0.23475726 0.21103559 0.26506099 0.2281752 -409.96826 0 67000 -409.96826 -409.96826 0.074391715 0.033438024 0.063458249 0.12627887 -409.96826 0 67100 -409.96826 -409.96826 -0.35825898 -0.60644868 -0.017378716 -0.45094955 -409.96826 0 67200 -409.96826 -409.96826 0.0012256059 0.001972497 -0.001651554 0.0033558748 -409.96826 0 67300 -409.96826 -409.96826 5.8663516e-05 8.3826918e-05 2.9145545e-05 6.3018086e-05 -409.96826 0 67400 -409.96826 -409.96826 2.2708071e-07 1.3214721e-06 2.8967365e-06 -3.5369665e-06 -409.96826 0 67460 -409.96826 -409.96826 -4.1112337e-07 -6.9234225e-07 -9.5481478e-08 -4.4554639e-07 -409.96826 0 Loop time of 0.859459 on 1 procs for 1069 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 = -409.960868496 -409.968261362 -409.968261362 Force two-norm initial, final = 1.13167 7.12175e-10 Force max component initial, final = 1.08143 5.92847e-10 Final line search alpha, max atom move = 1 5.92847e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70404 | 0.70404 | 0.70404 | 0.0 | 81.92 Neigh | 0.042866 | 0.042866 | 0.042866 | 0.0 | 4.99 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 3.36 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.12 Other | | 0.08245 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 67460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67460 -410.06801 -410.06801 -433.47189 28.051261 -16.985249 -1311.4817 -410.06801 0 67500 -410.0759 -410.0759 -75.588139 -193.40234 -7.1921962 -26.16988 -410.0759 0 67600 -410.07627 -410.07627 0.067869471 0.05271345 0.040441929 0.11045304 -410.07627 0 67700 -410.07627 -410.07627 -0.41834827 -0.61512854 -0.17140865 -0.46850762 -410.07627 0 67800 -410.07627 -410.07627 -0.3749762 -0.13494868 -0.36617816 -0.62380177 -410.07627 0 67900 -410.07627 -410.07627 -0.31695503 -0.33017864 -0.32079444 -0.29989201 -410.07627 0 68000 -410.07627 -410.07627 0.045176916 0.24161452 0.11679415 -0.22287792 -410.07627 0 68100 -410.07627 -410.07627 0.018477966 0.010780442 0.026657183 0.017996274 -410.07627 0 68200 -410.07627 -410.07627 8.4791306e-06 -3.229404e-05 -0.00015131762 0.00020904905 -410.07627 0 68300 -410.07627 -410.07627 9.1147874e-07 -1.7333566e-07 -4.7520639e-06 7.6598358e-06 -410.07627 0 68384 -410.07627 -410.07627 2.049941e-09 -3.6148377e-09 -1.8052304e-09 1.1569891e-08 -410.07627 0 Loop time of 0.668222 on 1 procs for 924 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 = -410.068011093 -410.076268298 -410.076268298 Force two-norm initial, final = 1.17733 1.44826e-11 Force max component initial, final = 1.12321 9.9107e-12 Final line search alpha, max atom move = 1 9.9107e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56193 | 0.56193 | 0.56193 | 0.0 | 84.09 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 3.02 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 3.25 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.13 Other | | 0.06339 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 68384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68384 -410.18184 -410.18184 -412.12062 22.476725 33.193241 -1292.0318 -410.18184 0 68400 -410.18916 -410.18916 49.582328 75.105947 44.833439 28.807598 -410.18916 0 68500 -410.19019 -410.19019 -13.907418 -18.98172 -21.962797 -0.777738 -410.19019 0 68600 -410.1902 -410.1902 -1.0374693 0.26447624 -1.6786404 -1.6982439 -410.1902 0 68700 -410.1902 -410.1902 -0.49293523 -0.80437144 -0.40135421 -0.27308004 -410.1902 0 68800 -410.1902 -410.1902 -0.41927908 -0.63675598 1.0794369 -1.7005182 -410.1902 0 68900 -410.1902 -410.1902 -0.20082009 -0.24284465 0.59638621 -0.95600184 -410.1902 0 69000 -410.1902 -410.1902 -0.17067202 0.25181841 -0.49484553 -0.26898894 -410.1902 0 69100 -410.1902 -410.1902 -0.051423219 -0.012364268 -0.094011134 -0.047894255 -410.1902 0 69200 -410.1902 -410.1902 0.00079656974 0.00083100211 0.0026398692 -0.0010811621 -410.1902 0 69274 -410.1902 -410.1902 0.00039348375 0.00039041284 0.0003883609 0.0004016775 -410.1902 0 Loop time of 0.696605 on 1 procs for 890 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 = -410.181843655 -410.190199141 -410.190199141 Force two-norm initial, final = 1.16321 6.63278e-07 Force max component initial, final = 1.10611 3.43953e-07 Final line search alpha, max atom move = 1 3.43953e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 82.68 Neigh | 0.02887 | 0.02887 | 0.02887 | 0.0 | 4.14 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 3.33 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.13 Other | | 0.06751 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 68 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 : 69274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69274 -410.29558 -410.29558 -367.39263 2.3158072 97.665175 -1202.1589 -410.29558 0 69300 -410.30248 -410.30248 -230.42094 -241.09328 -277.75968 -172.40986 -410.30248 0 69400 -410.30318 -410.30318 9.7618369 17.508395 -7.920338 19.697454 -410.30318 0 69500 -410.3032 -410.3032 -0.18577944 -0.38864501 -0.13543685 -0.03325646 -410.3032 0 69600 -410.3032 -410.3032 -0.23260309 -0.83522108 0.89174718 -0.75433537 -410.3032 0 69700 -410.3032 -410.3032 0.018076481 0.019353648 0.019479289 0.015396507 -410.3032 0 69800 -410.3032 -410.3032 1.401408e-05 8.6895031e-05 2.0500719e-05 -6.5353509e-05 -410.3032 0 69900 -410.3032 -410.3032 4.9390006e-08 -1.055737e-07 4.2819672e-07 -1.7445301e-07 -410.3032 0 69976 -410.3032 -410.3032 1.9840247e-08 1.9720059e-08 1.9888411e-08 1.9912272e-08 -410.3032 0 Loop time of 0.548703 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 = -410.29558444 -410.303203943 -410.303203943 Force two-norm initial, final = 1.08879 3.66366e-11 Force max component initial, final = 1.0288 1.70451e-11 Final line search alpha, max atom move = 1 1.70451e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4327 | 0.4327 | 0.4327 | 0.0 | 78.86 Neigh | 0.046475 | 0.046475 | 0.046475 | 0.0 | 8.47 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 3.52 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.12 Other | | 0.04945 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 128 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 : 69976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69976 -410.40103 -410.40103 -308.8335 -44.739121 165.65726 -1047.4186 -410.40103 0 70000 -410.40683 -410.40683 134.07778 170.92064 230.94752 0.36518538 -410.40683 0 70100 -410.40717 -410.40717 1.0252297 1.2308971 2.1567239 -0.31193176 -410.40717 0 70200 -410.40717 -410.40717 0.98658354 0.70786682 0.36209185 1.889792 -410.40717 0 70300 -410.40717 -410.40717 0.17267493 -0.23966484 0.10012125 0.65756838 -410.40717 0 70400 -410.40717 -410.40717 -0.10586572 0.022112861 -0.24705038 -0.09265963 -410.40717 0 70500 -410.40717 -410.40717 -8.8811959e-05 -0.00026566948 -0.0005079442 0.00050717781 -410.40717 0 70600 -410.40717 -410.40717 -1.2039794e-05 -1.1700998e-05 -1.4062123e-05 -1.035626e-05 -410.40717 0 70700 -410.40717 -410.40717 -7.8591018e-08 9.3824031e-08 -1.989065e-07 -1.3069058e-07 -410.40717 0 70781 -410.40717 -410.40717 4.7054071e-09 3.5387606e-09 5.4201786e-09 5.157282e-09 -410.40717 0 Loop time of 0.637609 on 1 procs for 805 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 = -410.401029886 -410.407171328 -410.407171328 Force two-norm initial, final = 0.960884 7.88555e-12 Force max component initial, final = 0.8961 4.6354e-12 Final line search alpha, max atom move = 1 4.6354e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52597 | 0.52597 | 0.52597 | 0.0 | 82.49 Neigh | 0.028438 | 0.028438 | 0.028438 | 0.0 | 4.46 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 3.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.12 Other | | 0.06133 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657 ave 3657 max 3657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16194 Ave neighs/atom = 139.603 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 : 70781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70781 -410.48984 -410.48984 -241.57651 -115.78627 229.89824 -838.8415 -410.48984 0 70800 -410.4937 -410.4937 -167.18134 -110.8304 -370.32337 -20.390256 -410.4937 0 70900 -410.49402 -410.49402 9.6532969 29.630369 10.412035 -11.082514 -410.49402 0 71000 -410.49404 -410.49404 4.2274905 9.718251 4.9140243 -1.9498038 -410.49404 0 71100 -410.49404 -410.49404 -0.018123199 0.091617128 -0.10076327 -0.045223454 -410.49404 0 71200 -410.49404 -410.49404 -9.0769597e-05 -0.00055248265 1.5170862e-05 0.000265003 -410.49404 0 71300 -410.49404 -410.49404 -2.8828806e-06 -2.8111799e-06 -2.1820253e-07 -5.6192592e-06 -410.49404 0 71400 -410.49404 -410.49404 1.9009412e-08 -1.7541606e-08 7.4616599e-08 -4.6757395e-11 -410.49404 0 71409 -410.49404 -410.49404 -2.6999063e-08 -1.9527763e-08 -3.6182759e-08 -2.5286667e-08 -410.49404 0 Loop time of 0.493473 on 1 procs for 628 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 = -410.489843838 -410.494040996 -410.494040996 Force two-norm initial, final = 0.794762 4.1389e-11 Force max component initial, final = 0.717481 3.09361e-11 Final line search alpha, max atom move = 1 3.09361e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38829 | 0.38829 | 0.38829 | 0.0 | 78.69 Neigh | 0.042857 | 0.042857 | 0.042857 | 0.0 | 8.68 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.49 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.0444 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 113 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 : 71409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71409 -410.55512 -410.55512 -168.69607 -198.99404 285.64965 -592.7438 -410.55512 0 71500 -410.55735 -410.55735 4.6214381 34.592181 -4.2424232 -16.485443 -410.55735 0 71600 -410.55736 -410.55736 -1.2073342 0.58417223 -0.95171282 -3.254462 -410.55736 0 71700 -410.55737 -410.55737 -1.0059892 -0.79083543 -1.9712398 -0.25589241 -410.55737 0 71800 -410.55737 -410.55737 0.14286358 0.1266717 0.19777907 0.10413999 -410.55737 0 71900 -410.55737 -410.55737 0.0026686382 -0.010110241 0.0081043033 0.010011852 -410.55737 0 72000 -410.55737 -410.55737 5.0658437e-05 1.6350917e-05 1.8294416e-05 0.00011732998 -410.55737 0 72100 -410.55737 -410.55737 1.7806602e-05 8.2166218e-05 -8.505339e-05 5.6306978e-05 -410.55737 0 72200 -410.55737 -410.55737 7.3766436e-08 1.7320762e-07 -1.5813525e-08 6.3905216e-08 -410.55737 0 72294 -410.55737 -410.55737 6.2276386e-09 6.8764693e-09 5.644183e-09 6.1622633e-09 -410.55737 0 Loop time of 0.658761 on 1 procs for 885 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 = -410.555118074 -410.557365705 -410.557365705 Force two-norm initial, final = 0.618278 1.26347e-11 Force max component initial, final = 0.506895 5.88025e-12 Final line search alpha, max atom move = 1 5.88025e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5434 | 0.5434 | 0.5434 | 0.0 | 82.49 Neigh | 0.030634 | 0.030634 | 0.030634 | 0.0 | 4.65 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.35 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.13 Other | | 0.06168 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 76 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 : 72294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72294 -410.59301 -410.59301 -93.750653 -279.17291 329.94967 -332.02872 -410.59301 0 72300 -410.59361 -410.59361 -97.546942 -36.169348 -126.47771 -129.99377 -410.59361 0 72400 -410.5938 -410.5938 -5.0802978 -14.723941 -8.1155217 7.5985695 -410.5938 0 72500 -410.59381 -410.59381 -0.4702161 1.2086172 -0.010008242 -2.6092573 -410.59381 0 72600 -410.59381 -410.59381 1.4717939 0.28136408 1.9934513 2.1405664 -410.59381 0 72700 -410.59381 -410.59381 -0.0028948872 0.11550242 -0.06195409 -0.06223299 -410.59381 0 72800 -410.59381 -410.59381 -0.0070233905 -0.0091678336 -0.0036239199 -0.0082784179 -410.59381 0 72900 -410.59381 -410.59381 1.2974048e-05 -1.2123812e-06 -2.4596688e-05 6.4731213e-05 -410.59381 0 72966 -410.59381 -410.59381 7.5715003e-05 8.4931905e-05 5.2172497e-05 9.0040606e-05 -410.59381 0 Loop time of 0.489529 on 1 procs for 672 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 = -410.593006072 -410.593812427 -410.593812427 Force two-norm initial, final = 0.479306 1.1502e-07 Force max component initial, final = 0.283904 7.69984e-08 Final line search alpha, max atom move = 1 7.69984e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40066 | 0.40066 | 0.40066 | 0.0 | 81.85 Neigh | 0.026189 | 0.026189 | 0.026189 | 0.0 | 5.35 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.40 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04535 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 72966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72966 -410.60379 -410.60379 -24.668853 -344.25958 358.76369 -88.510668 -410.60379 0 73000 -410.60395 -410.60395 4.4073408 3.5939227 5.8206837 3.8074161 -410.60395 0 73100 -410.60395 -410.60395 2.1344248 2.3967942 1.5209334 2.4855468 -410.60395 0 73200 -410.60395 -410.60395 0.028308484 0.22545745 -0.024231902 -0.1163001 -410.60395 0 73300 -410.60395 -410.60395 0.0077706646 0.00032148774 0.002526224 0.020464282 -410.60395 0 73400 -410.60395 -410.60395 1.4311779e-05 0.0014841663 -0.0014503918 9.1608346e-06 -410.60395 0 73500 -410.60395 -410.60395 2.0849781e-06 2.0301404e-06 2.0268876e-06 2.1979064e-06 -410.60395 0 73548 -410.60395 -410.60395 -4.7993207e-08 -4.1267648e-08 -4.3195696e-08 -5.9516276e-08 -410.60395 0 Loop time of 0.422276 on 1 procs for 582 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 = -410.603790077 -410.603954332 -410.603954332 Force two-norm initial, final = 0.433339 9.75909e-11 Force max component initial, final = 0.306743 5.08879e-11 Final line search alpha, max atom move = 1 5.08879e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36051 | 0.36051 | 0.36051 | 0.0 | 85.37 Neigh | 0.006413 | 0.006413 | 0.006413 | 0.0 | 1.52 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 3.26 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04093 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 73548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73548 -410.59238 -410.59238 28.319423 3.2465315 -20.102301 101.81404 -410.59238 0 73600 -410.59245 -410.59245 -1.1081617 -1.9754281 -0.60857566 -0.74048151 -410.59245 0 73700 -410.59245 -410.59245 -0.82423218 -0.63035616 -1.4726613 -0.36967905 -410.59245 0 73800 -410.59245 -410.59245 -0.40461001 -0.21207794 -0.69272671 -0.30902539 -410.59245 0 73900 -410.59245 -410.59245 -0.15593091 0.48220611 0.35221311 -1.3022119 -410.59245 0 74000 -410.59245 -410.59245 0.0054433207 -0.045610612 0.033782233 0.028158342 -410.59245 0 74100 -410.59245 -410.59245 0.00088792811 0.0012185737 0.00068632433 0.00075888634 -410.59245 0 74200 -410.59245 -410.59245 9.4897843e-06 2.7974534e-05 7.4247806e-06 -6.929962e-06 -410.59245 0 74300 -410.59245 -410.59245 -2.296781e-07 -1.5254969e-07 -3.1258703e-07 -2.2389757e-07 -410.59245 0 74394 -410.59245 -410.59245 3.7241202e-09 1.7769511e-08 -7.3007521e-10 -5.8670749e-09 -410.59245 0 Loop time of 0.619291 on 1 procs for 846 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 = -410.592378204 -410.592448114 -410.592448114 Force two-norm initial, final = 0.0954603 1.83684e-11 Force max component initial, final = 0.0870495 1.51931e-11 Final line search alpha, max atom move = 1 1.51931e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52985 | 0.52985 | 0.52985 | 0.0 | 85.56 Neigh | 0.0058446 | 0.0058446 | 0.0058446 | 0.0 | 0.94 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.30 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.06222 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 74394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74394 -410.57772 -410.57772 39.458653 -381.16686 361.12636 138.41646 -410.57772 0 74400 -410.57792 -410.57792 -0.8057116 -1.3737788 -11.431727 10.388371 -410.57792 0 74500 -410.57795 -410.57795 -1.8455418 -2.1970073 -3.8747857 0.53516753 -410.57795 0 74600 -410.57795 -410.57795 0.51462872 1.114301 0.71650255 -0.28691737 -410.57795 0 74700 -410.57795 -410.57795 0.61672725 0.84208797 0.62955951 0.37853427 -410.57795 0 74800 -410.57795 -410.57795 -0.001560345 -0.0028097777 0.0015437191 -0.0034149764 -410.57795 0 74900 -410.57795 -410.57795 -7.2408622e-06 -6.7256958e-05 -2.2718106e-05 6.8252477e-05 -410.57795 0 75000 -410.57795 -410.57795 -4.857256e-07 4.846455e-06 -7.9000163e-07 -5.5136302e-06 -410.57795 0 75100 -410.57795 -410.57795 1.9472676e-10 3.6929862e-09 -6.861343e-10 -2.4226716e-09 -410.57795 0 75102 -410.57795 -410.57795 -1.3119751e-08 -3.4791579e-08 -6.7239652e-09 2.1562911e-09 -410.57795 0 Loop time of 0.529894 on 1 procs for 708 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 = -410.577722326 -410.577949189 -410.577949189 Force two-norm initial, final = 0.466745 3.11122e-11 Force max component initial, final = 0.325899 2.97576e-11 Final line search alpha, max atom move = 1 2.97576e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44742 | 0.44742 | 0.44742 | 0.0 | 84.44 Neigh | 0.010999 | 0.010999 | 0.010999 | 0.0 | 2.08 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 3.34 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.12 Other | | 0.05295 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 75102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75102 -410.54718 -410.54718 75.443168 -392.7096 349.90061 269.13849 -410.54718 0 75200 -410.54774 -410.54774 1.2540312 0.67768031 1.3840849 1.7003284 -410.54774 0 75300 -410.54774 -410.54774 -0.041732643 -0.4476514 0.32009531 0.0023581552 -410.54774 0 75400 -410.54774 -410.54774 -0.041976188 -0.028249927 -0.055083783 -0.042594855 -410.54774 0 75500 -410.54774 -410.54774 0.00065300325 -0.019629477 -0.011293716 0.032882203 -410.54774 0 75600 -410.54774 -410.54774 -0.0012288942 -0.0013173335 -0.0012191359 -0.0011502132 -410.54774 0 75700 -410.54774 -410.54774 3.5016189e-07 6.9787192e-07 4.7174105e-07 -1.1912731e-07 -410.54774 0 75782 -410.54774 -410.54774 -3.635667e-08 -3.8277703e-08 -3.6073103e-08 -3.4719203e-08 -410.54774 0 Loop time of 0.523187 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 = -410.547183929 -410.547743512 -410.547743512 Force two-norm initial, final = 0.513544 7.84642e-11 Force max component initial, final = 0.335777 3.27413e-11 Final line search alpha, max atom move = 1 3.27413e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44108 | 0.44108 | 0.44108 | 0.0 | 84.31 Neigh | 0.011186 | 0.011186 | 0.011186 | 0.0 | 2.14 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.32 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.14 Other | | 0.05276 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 75782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75782 -410.50777 -410.50777 99.969783 -365.34168 320.34342 344.90761 -410.50777 0 75800 -410.50853 -410.50853 -14.18126 -15.240904 37.243215 -64.546089 -410.50853 0 75900 -410.50859 -410.50859 1.1160918 0.41201095 2.4535072 0.48275716 -410.50859 0 76000 -410.50859 -410.50859 1.3362124 3.4867951 1.5355788 -1.0137368 -410.50859 0 76100 -410.50859 -410.50859 0.86186697 1.2907408 0.23021028 1.0646499 -410.50859 0 76200 -410.50859 -410.50859 0.048317557 0.20950132 0.1195854 -0.18413405 -410.50859 0 76248 -410.50859 -410.50859 -0.030416252 -0.027742913 -0.023028431 -0.040477411 -410.50859 0 Loop time of 0.353734 on 1 procs for 466 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 = -410.507768842 -410.508589257 -410.508589257 Force two-norm initial, final = 0.522838 4.8869e-05 Force max component initial, final = 0.312393 3.46076e-05 Final line search alpha, max atom move = 1 3.46076e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29422 | 0.29422 | 0.29422 | 0.0 | 83.17 Neigh | 0.013239 | 0.013239 | 0.013239 | 0.0 | 3.74 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 3.30 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03404 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 32 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 : 76248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76248 -410.46589 -410.46589 124.85711 -282.86204 277.68416 379.74921 -410.46589 0 76300 -410.46678 -410.46678 -19.760459 17.21558 -37.168478 -39.328478 -410.46678 0 76400 -410.46679 -410.46679 -0.85368488 -1.6589489 -0.80769176 -0.094413937 -410.46679 0 76500 -410.46679 -410.46679 -0.46619324 -0.77642013 -0.88095893 0.25879933 -410.46679 0 76600 -410.46679 -410.46679 -0.038842662 -0.070714908 0.15134039 -0.19715347 -410.46679 0 76700 -410.46679 -410.46679 -0.011041006 -0.0081394691 -0.01049519 -0.014488358 -410.46679 0 76800 -410.46679 -410.46679 -1.1035028e-05 -5.5826562e-06 -1.1335995e-05 -1.6186434e-05 -410.46679 0 76900 -410.46679 -410.46679 -1.8943909e-07 -2.0272323e-08 1.5329701e-07 -7.0134196e-07 -410.46679 0 76953 -410.46679 -410.46679 1.249578e-08 1.7363099e-08 1.0175225e-08 9.9490154e-09 -410.46679 0 Loop time of 0.545358 on 1 procs for 705 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 = -410.465890944 -410.466792124 -410.466792124 Force two-norm initial, final = 0.485755 2.06508e-11 Force max component initial, final = 0.324736 1.48526e-11 Final line search alpha, max atom move = 1 1.48526e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 82.93 Neigh | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.75 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.36 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.13 Other | | 0.05351 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 76953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76953 -410.42665 -410.42665 153.22193 -148.65565 227.39952 380.92191 -410.42665 0 77000 -410.42745 -410.42745 2.2932585 -12.890715 16.080345 3.6901455 -410.42745 0 77100 -410.42747 -410.42747 -0.89298243 1.0315561 -1.8594717 -1.8510317 -410.42747 0 77200 -410.42747 -410.42747 -0.64424967 0.55367994 -1.0533549 -1.4330741 -410.42747 0 77300 -410.42747 -410.42747 -0.077524821 0.63216814 -0.80294195 -0.061800653 -410.42747 0 77400 -410.42747 -410.42747 -0.028557603 -0.060103089 -0.023186515 -0.0023832056 -410.42747 0 77500 -410.42747 -410.42747 -1.2429969e-05 -4.1191145e-06 -3.6688139e-05 3.5173482e-06 -410.42747 0 77505 -410.42747 -410.42747 -1.6910169e-05 -4.1351809e-05 0.00018244181 -0.00019182051 -410.42747 0 Loop time of 0.420602 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 = -410.426654644 -410.427470892 -410.427470892 Force two-norm initial, final = 0.417436 2.32635e-07 Force max component initial, final = 0.325768 1.64038e-07 Final line search alpha, max atom move = 1 1.64038e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34983 | 0.34983 | 0.34983 | 0.0 | 83.17 Neigh | 0.015898 | 0.015898 | 0.015898 | 0.0 | 3.78 Comm | 0.013848 | 0.013848 | 0.013848 | 0.0 | 3.29 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04043 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 77505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77505 -410.39382 -410.39382 170.0187 -8.2876392 171.73836 346.60537 -410.39382 0 77600 -410.39443 -410.39443 7.3532481 16.896005 2.7348171 2.4289222 -410.39443 0 77700 -410.39443 -410.39443 1.047819 0.18742541 1.5805789 1.3754528 -410.39443 0 77800 -410.39443 -410.39443 0.22087853 -0.11259825 0.47690134 0.29833249 -410.39443 0 77900 -410.39443 -410.39443 0.018804218 0.059529871 -0.037032129 0.03391491 -410.39443 0 78000 -410.39443 -410.39443 0.00032703558 6.8578034e-05 8.2502966e-05 0.00083002575 -410.39443 0 78100 -410.39443 -410.39443 2.1392912e-05 1.7630655e-05 2.003991e-05 2.650817e-05 -410.39443 0 78200 -410.39443 -410.39443 7.6947842e-06 1.678215e-05 1.0263356e-05 -3.9611537e-06 -410.39443 0 78269 -410.39443 -410.39443 3.3753089e-08 1.1445185e-07 2.9218847e-07 -3.0538105e-07 -410.39443 0 Loop time of 0.594479 on 1 procs for 764 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 = -410.393820451 -410.394430722 -410.394430722 Force two-norm initial, final = 0.346069 4.43636e-10 Force max component initial, final = 0.296454 2.61191e-10 Final line search alpha, max atom move = 1 2.61191e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50037 | 0.50037 | 0.50037 | 0.0 | 84.17 Neigh | 0.015548 | 0.015548 | 0.015548 | 0.0 | 2.62 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 3.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.058 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 78269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78269 -410.37021 -410.37021 152.24404 75.215293 109.94991 271.5669 -410.37021 0 78300 -410.37053 -410.37053 -1.9681622 -6.9164913 1.6375189 -0.62551423 -410.37053 0 78400 -410.37055 -410.37055 -0.057849904 -0.099452425 -0.079223723 0.0051264375 -410.37055 0 78500 -410.37055 -410.37055 -0.0060431028 -0.0049991401 0.0049684781 -0.018098646 -410.37055 0 78600 -410.37055 -410.37055 -0.0033148484 -0.0023773676 -0.0053923034 -0.002174874 -410.37055 0 78700 -410.37055 -410.37055 -1.1440556e-07 -7.3797508e-08 -8.3113457e-08 -1.8630572e-07 -410.37055 0 78800 -410.37055 -410.37055 -1.0049747e-08 -8.0645676e-09 8.0555565e-09 -3.0140231e-08 -410.37055 0 78804 -410.37055 -410.37055 -1.7466817e-08 -4.69334e-08 -4.3978655e-09 -1.0691847e-09 -410.37055 0 Loop time of 0.40193 on 1 procs for 535 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 = -410.370213867 -410.370549645 -410.370549645 Force two-norm initial, final = 0.268697 4.11629e-11 Force max component initial, final = 0.232303 4.0151e-11 Final line search alpha, max atom move = 1 4.0151e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32936 | 0.32936 | 0.32936 | 0.0 | 81.95 Neigh | 0.021356 | 0.021356 | 0.021356 | 0.0 | 5.31 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 3.36 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.11 Other | | 0.03716 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 78804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78804 -410.35789 -410.35789 89.344802 68.620465 41.094114 158.31983 -410.35789 0 78900 -410.35799 -410.35799 -0.087815174 -0.8619024 -2.2666923 2.8651492 -410.35799 0 79000 -410.35799 -410.35799 -0.050710388 -0.080625967 -0.03927452 -0.032230677 -410.35799 0 79100 -410.35799 -410.35799 -0.0018551323 -0.0013310188 -0.0012020374 -0.0030323407 -410.35799 0 79170 -410.35799 -410.35799 -0.002171654 -0.00286864 -0.0029946944 -0.00065162756 -410.35799 0 Loop time of 0.27002 on 1 procs for 366 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 = -410.357894471 -410.357986958 -410.357986958 Force two-norm initial, final = 0.155671 3.61947e-06 Force max component initial, final = 0.135445 2.56225e-06 Final line search alpha, max atom move = 1 2.56225e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2277 | 0.2277 | 0.2277 | 0.0 | 84.33 Neigh | 0.0069528 | 0.0069528 | 0.0069528 | 0.0 | 2.57 Comm | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 3.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.12 Other | | 0.02604 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 79170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79170 -410.35757 -410.35757 -1.7486277 4.4176082 -31.379464 21.715973 -410.35757 0 79200 -410.35759 -410.35759 -3.0703586 -4.9284265 -2.4114734 -1.871176 -410.35759 0 79300 -410.35759 -410.35759 0.38535297 0.10496387 -0.20072373 1.2518188 -410.35759 0 79400 -410.35759 -410.35759 -0.10897292 -0.59627012 0.15993624 0.10941512 -410.35759 0 79500 -410.35759 -410.35759 -0.0064820425 -0.19825449 0.26426799 -0.085459628 -410.35759 0 79600 -410.35759 -410.35759 0.0022355519 0.0013207939 0.0071287178 -0.0017428559 -410.35759 0 79649 -410.35759 -410.35759 0.00046178918 0.00031788614 0.00039460154 0.00067287985 -410.35759 0 Loop time of 0.35869 on 1 procs for 479 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 = -410.357574887 -410.357589911 -410.357589911 Force two-norm initial, final = 0.0374427 9.76755e-07 Force max component initial, final = 0.0268474 5.75687e-07 Final line search alpha, max atom move = 1 5.75687e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30744 | 0.30744 | 0.30744 | 0.0 | 85.71 Neigh | 0.0042095 | 0.0042095 | 0.0042095 | 0.0 | 1.17 Comm | 0.011473 | 0.011473 | 0.011473 | 0.0 | 3.20 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.12 Other | | 0.03504 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 79649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79649 -410.36824 -410.36824 -86.564811 -39.92681 -100.36299 -119.40463 -410.36824 0 79700 -410.36839 -410.36839 -6.3420303 -6.6165862 -4.2674379 -8.1420668 -410.36839 0 79800 -410.36839 -410.36839 -0.76894357 0.41897666 -1.3002871 -1.4255203 -410.36839 0 79900 -410.36839 -410.36839 0.36764796 -0.48161259 0.14140393 1.4431525 -410.36839 0 80000 -410.36839 -410.36839 0.21115386 0.25041717 0.3609986 0.022045816 -410.36839 0 80100 -410.36839 -410.36839 -0.012929146 0.025933071 0.0045831588 -0.069303667 -410.36839 0 80200 -410.36839 -410.36839 0.0338189 0.033605799 0.028928679 0.038922223 -410.36839 0 80300 -410.36839 -410.36839 -0.0028218832 -0.0020232112 -0.0082546018 0.0018121635 -410.36839 0 80310 -410.36839 -410.36839 -0.0023418263 0.0029186086 -0.0031406283 -0.0068034592 -410.36839 0 Loop time of 0.487228 on 1 procs for 661 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 = -410.36824087 -410.368394666 -410.368394666 Force two-norm initial, final = 0.14828 1.12136e-05 Force max component initial, final = 0.102159 5.82066e-06 Final line search alpha, max atom move = 1 5.82066e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41644 | 0.41644 | 0.41644 | 0.0 | 85.47 Neigh | 0.0071561 | 0.0071561 | 0.0071561 | 0.0 | 1.47 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 3.19 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.13 Other | | 0.04732 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 80310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80310 -410.38799 -410.38799 -141.55658 -10.051271 -161.9534 -252.66508 -410.38799 0 80400 -410.38843 -410.38843 -3.0491094 -4.8153003 -0.89910167 -3.4329262 -410.38843 0 80500 -410.38843 -410.38843 -3.2713807 -5.4434939 0.12515212 -4.4958003 -410.38843 0 80600 -410.38843 -410.38843 -1.4794156 -3.1060607 -0.29684939 -1.0353367 -410.38843 0 80700 -410.38844 -410.38844 2.115019 3.3918424 -1.8541929 4.8074073 -410.38844 0 80800 -410.38844 -410.38844 0.073746063 0.097029428 -0.0212767 0.14548546 -410.38844 0 80852 -410.38844 -410.38844 0.08015114 0.0053368818 0.070559444 0.16455709 -410.38844 0 Loop time of 0.391805 on 1 procs for 542 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 = -410.387990685 -410.388435504 -410.388435504 Force two-norm initial, final = 0.271336 0.000155659 Force max component initial, final = 0.216158 0.000140779 Final line search alpha, max atom move = 1 0.000140779 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 83.96 Neigh | 0.013085 | 0.013085 | 0.013085 | 0.0 | 3.34 Comm | 0.012778 | 0.012778 | 0.012778 | 0.0 | 3.26 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.03639 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 80852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80852 -410.41496 -410.41496 -169.37383 80.182739 -217.71192 -370.5923 -410.41496 0 80900 -410.41573 -410.41573 27.630053 28.61415 62.311448 -8.0354387 -410.41573 0 81000 -410.41576 -410.41576 1.1671012 -1.086193 2.0599115 2.5275851 -410.41576 0 81100 -410.41576 -410.41576 1.3047506 0.63047049 -0.34670354 3.6304849 -410.41576 0 81200 -410.41576 -410.41576 0.012915652 0.020983649 -0.0087855676 0.026548876 -410.41576 0 81300 -410.41576 -410.41576 -3.4718354e-08 -2.4904474e-05 1.5673034e-05 9.1272846e-06 -410.41576 0 81400 -410.41576 -410.41576 -1.7490192e-06 -1.645253e-06 -1.831948e-06 -1.7698567e-06 -410.41576 0 81500 -410.41576 -410.41576 -1.8543402e-08 2.6032554e-08 -5.5916431e-08 -2.5746329e-08 -410.41576 0 81524 -410.41576 -410.41576 -7.4518804e-09 -1.4376802e-08 -4.6187172e-09 -3.3601224e-09 -410.41576 0 Loop time of 0.521747 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 = -410.414958942 -410.41576048 -410.41576048 Force two-norm initial, final = 0.390086 1.35644e-11 Force max component initial, final = 0.317011 1.22952e-11 Final line search alpha, max atom move = 1 1.22952e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 82.81 Neigh | 0.023356 | 0.023356 | 0.023356 | 0.0 | 4.48 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 3.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.04855 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 81524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81524 -410.44705 -410.44705 -180.46991 183.69598 -269.76866 -455.33704 -410.44705 0 81600 -410.44812 -410.44812 0.77855546 -0.45711843 -10.781084 13.573869 -410.44812 0 81700 -410.44815 -410.44815 0.4235571 0.42391718 0.21415519 0.63259895 -410.44815 0 81800 -410.44815 -410.44815 0.02417233 0.028721709 0.04635113 -0.0025558496 -410.44815 0 81900 -410.44815 -410.44815 -0.067992768 -0.065944535 -0.068548369 -0.0694854 -410.44815 0 82000 -410.44815 -410.44815 -0.00025815586 -0.00019152315 -9.9201329e-05 -0.0004837431 -410.44815 0 82100 -410.44815 -410.44815 -4.7118373e-06 9.6130499e-07 -1.8859443e-06 -1.3210873e-05 -410.44815 0 82200 -410.44815 -410.44815 6.3930329e-08 1.7798585e-07 5.6033136e-08 -4.2227999e-08 -410.44815 0 82297 -410.44815 -410.44815 1.8589625e-09 -3.1141173e-09 6.6149118e-09 2.0760931e-09 -410.44815 0 Loop time of 0.628164 on 1 procs for 773 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 = -410.447047672 -410.448154703 -410.448154703 Force two-norm initial, final = 0.495003 8.87222e-12 Force max component initial, final = 0.389448 5.65743e-12 Final line search alpha, max atom move = 1 5.65743e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51972 | 0.51972 | 0.51972 | 0.0 | 82.74 Neigh | 0.026025 | 0.026025 | 0.026025 | 0.0 | 4.14 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 3.32 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.13 Other | | 0.06062 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 82297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82297 -410.4808 -410.4808 -175.06676 266.78892 -316.19267 -475.79653 -410.4808 0 82300 -410.48097 -410.48097 101.43316 -93.105409 299.91137 97.49352 -410.48097 0 82400 -410.48198 -410.48198 -0.95740557 -2.3538332 -2.3979669 1.8795835 -410.48198 0 82500 -410.48198 -410.48198 -0.52375506 -1.8528907 -0.56485254 0.84647811 -410.48198 0 82600 -410.48198 -410.48198 -0.0076600825 -0.067144202 0.043711218 0.0004527369 -410.48198 0 82700 -410.48198 -410.48198 -0.0092310078 -0.0090567103 -0.0087720683 -0.0098642449 -410.48198 0 82800 -410.48198 -410.48198 0.00019391647 0.00020053601 0.00018063796 0.00020057542 -410.48198 0 82900 -410.48198 -410.48198 -4.8498099e-07 -1.0277401e-06 2.8443122e-07 -7.1163408e-07 -410.48198 0 82998 -410.48198 -410.48198 1.5146648e-09 -4.9422582e-09 1.2134831e-08 -2.6485788e-09 -410.48198 0 Loop time of 0.544436 on 1 procs for 701 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 = -410.48080253 -410.481981718 -410.481981718 Force two-norm initial, final = 0.553282 1.56028e-11 Force max component initial, final = 0.406885 1.03773e-11 Final line search alpha, max atom move = 1 1.03773e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4556 | 0.4556 | 0.4556 | 0.0 | 83.68 Neigh | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.07 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.05341 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 82998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82998 -410.51053 -410.51053 -144.08315 324.54551 -351.75775 -405.03721 -410.51053 0 83000 -410.51067 -410.51067 -38.755955 -55.764194 -64.245872 3.7422019 -410.51067 0 83100 -410.51142 -410.51142 -1.7449083 1.6259381 -13.429335 6.568672 -410.51142 0 83200 -410.51143 -410.51143 -1.7158781 -1.8690848 -1.4973005 -1.7812491 -410.51143 0 83300 -410.51143 -410.51143 -0.52549634 -0.15064826 -1.9421412 0.5163004 -410.51143 0 83400 -410.51143 -410.51143 0.082489088 0.10206563 0.036665959 0.10873568 -410.51143 0 83500 -410.51143 -410.51143 -0.0012798059 -0.039364703 0.011121662 0.024403624 -410.51143 0 83588 -410.51143 -410.51143 -0.0045119842 -0.0060185265 -0.0048013308 -0.0027160952 -410.51143 0 Loop time of 0.450632 on 1 procs for 590 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 = -410.510534808 -410.511427786 -410.511427786 Force two-norm initial, final = 0.546285 6.98732e-06 Force max component initial, final = 0.346321 5.14376e-06 Final line search alpha, max atom move = 1 5.14376e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37116 | 0.37116 | 0.37116 | 0.0 | 82.36 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 5.31 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.04036 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 47 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 : 83588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83588 -410.52866 -410.52866 -80.103054 362.82256 -370.21706 -232.91467 -410.52866 0 83600 -410.52899 -410.52899 0.22162504 7.2540726 -1.2909842 -5.2982133 -410.52899 0 83700 -410.52905 -410.52905 -1.3977032 0.9019842 -4.2378285 -0.85726546 -410.52905 0 83800 -410.52905 -410.52905 2.4184358 1.5428924 1.3970448 4.3153702 -410.52905 0 83900 -410.52905 -410.52905 -0.51021987 -0.69754837 -0.79113953 -0.041971726 -410.52905 0 84000 -410.52905 -410.52905 0.016466846 -0.044423665 0.048892153 0.044932049 -410.52905 0 84100 -410.52905 -410.52905 0.0017724992 -0.0055984012 0.0054855723 0.0054303266 -410.52905 0 84200 -410.52905 -410.52905 0.00015380739 -0.0019504628 0.0013072956 0.0011045894 -410.52905 0 84300 -410.52905 -410.52905 3.4278917e-08 -1.5940078e-07 -2.6514374e-07 5.2738127e-07 -410.52905 0 84400 -410.52905 -410.52905 -4.7950846e-09 -1.7125337e-09 -3.9119833e-09 -8.7607368e-09 -410.52905 0 84404 -410.52905 -410.52905 -5.5069425e-09 -6.8034059e-09 -8.9418327e-09 -7.7558903e-10 -410.52905 0 Loop time of 0.600287 on 1 procs for 816 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 = -410.528659314 -410.529049765 -410.529049765 Force two-norm initial, final = 0.489947 1.07179e-11 Force max component initial, final = 0.31651 7.64624e-12 Final line search alpha, max atom move = 1 7.64624e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50995 | 0.50995 | 0.50995 | 0.0 | 84.95 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 2.04 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 3.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.05742 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 84404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84404 -410.52731 -410.52731 12.96666 374.65659 -366.92122 31.16461 -410.52731 0 84500 -410.52745 -410.52745 -0.32860002 -1.0927914 2.587663 -2.4806717 -410.52745 0 84600 -410.52745 -410.52745 -0.63080194 -0.36217121 0.107329 -1.6375636 -410.52745 0 84700 -410.52745 -410.52745 0.77239427 1.2558115 1.8249787 -0.76360745 -410.52745 0 84800 -410.52746 -410.52746 0.8748624 1.2754809 1.0865119 0.26259435 -410.52746 0 84900 -410.52746 -410.52746 0.046364706 0.11007245 0.093874028 -0.064852361 -410.52746 0 85000 -410.52746 -410.52746 0.040885086 0.078005295 -0.032197053 0.076847017 -410.52746 0 85071 -410.52746 -410.52746 -0.011730886 -0.0065054702 -0.017666435 -0.011020753 -410.52746 0 Loop time of 0.520032 on 1 procs for 667 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 = -410.527311604 -410.527455957 -410.527455957 Force two-norm initial, final = 0.44975 2.32734e-05 Force max component initial, final = 0.320283 1.51075e-05 Final line search alpha, max atom move = 1 1.51075e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44176 | 0.44176 | 0.44176 | 0.0 | 84.95 Neigh | 0.010023 | 0.010023 | 0.010023 | 0.0 | 1.93 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 3.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.05052 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 85071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85071 -410.50082 -410.50082 124.5977 353.68145 -340.04222 360.15387 -410.50082 0 85100 -410.50149 -410.50149 -14.899704 -13.423511 -21.033814 -10.241787 -410.50149 0 85200 -410.50156 -410.50156 -0.17433158 -0.6206962 -1.0288058 1.1265073 -410.50156 0 85300 -410.50156 -410.50156 0.31801523 0.76581818 0.12299762 0.065229884 -410.50156 0 85400 -410.50156 -410.50156 0.58038166 1.1024315 0.27014987 0.36856363 -410.50156 0 85500 -410.50156 -410.50156 0.043295541 0.25994193 -0.0048174681 -0.12523784 -410.50156 0 85553 -410.50156 -410.50156 -0.0076602538 -0.0059800081 -0.009139721 -0.0078610324 -410.50156 0 Loop time of 0.398496 on 1 procs for 482 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 = -410.500816645 -410.501563235 -410.501563235 Force two-norm initial, final = 0.529493 1.19566e-05 Force max component initial, final = 0.307888 7.81666e-06 Final line search alpha, max atom move = 1 7.81666e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33112 | 0.33112 | 0.33112 | 0.0 | 83.09 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.72 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.32 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.13 Other | | 0.03874 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 85553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85553 -410.448 -410.448 237.18522 299.3829 -292.56446 704.73724 -410.448 0 85600 -410.45036 -410.45036 33.251766 -4.4306308 39.438021 64.747907 -410.45036 0 85700 -410.45044 -410.45044 -3.1449115 -4.2948623 -2.3874574 -2.7524148 -410.45044 0 85800 -410.45045 -410.45045 -1.2105222 -1.1666454 -1.3823816 -1.0825396 -410.45045 0 85900 -410.45045 -410.45045 -1.1814854 -0.82197537 -0.96299745 -1.7594834 -410.45045 0 86000 -410.45045 -410.45045 -0.72904012 -1.2366438 -0.20359711 -0.74687945 -410.45045 0 86100 -410.45045 -410.45045 0.0077676708 -0.026866153 0.05375557 -0.003586404 -410.45045 0 86200 -410.45045 -410.45045 0.0032136982 0.016922927 0.00261099 -0.0098928221 -410.45045 0 86300 -410.45045 -410.45045 0.010139856 0.0096250204 0.0094574282 0.01133712 -410.45045 0 86400 -410.45045 -410.45045 9.2529789e-07 -2.3698959e-06 -4.7256425e-06 9.8714321e-06 -410.45045 0 86500 -410.45045 -410.45045 7.7767896e-10 -4.1999988e-09 -7.1923488e-10 7.2522705e-09 -410.45045 0 86550 -410.45045 -410.45045 -7.0753364e-09 -1.099639e-08 -1.323963e-08 3.0100105e-09 -410.45045 0 Loop time of 0.802078 on 1 procs for 997 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 = -410.44800352 -410.450447804 -410.450447804 Force two-norm initial, final = 0.726209 1.57601e-11 Force max component initial, final = 0.602527 1.13248e-11 Final line search alpha, max atom move = 1 1.13248e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67506 | 0.67506 | 0.67506 | 0.0 | 84.16 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 2.57 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 3.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.12 Other | | 0.07894 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 86550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86550 -410.37269 -410.37269 327.68505 216.56446 -231.94161 998.4323 -410.37269 0 86600 -410.3773 -410.3773 -112.71159 -60.614992 -141.13341 -136.38638 -410.3773 0 86700 -410.37742 -410.37742 0.75308339 8.4471896 11.585242 -17.773181 -410.37742 0 86800 -410.37742 -410.37742 -0.47084757 -0.26359304 -0.59996083 -0.54898884 -410.37742 0 86900 -410.37742 -410.37742 -0.020402472 0.031864909 -0.069809736 -0.023262588 -410.37742 0 86963 -410.37742 -410.37742 -0.0014429784 0.023541178 -0.03573615 0.0078660371 -410.37742 0 Loop time of 0.343753 on 1 procs for 413 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 = -410.37268675 -410.377419013 -410.377419013 Force two-norm initial, final = 0.936958 4.22031e-05 Force max component initial, final = 0.853794 3.05738e-05 Final line search alpha, max atom move = 1 3.05738e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27182 | 0.27182 | 0.27182 | 0.0 | 79.07 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 8.22 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 3.46 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.11 Other | | 0.03132 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 86963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86963 -410.28146 -410.28146 380.19863 116.24604 -167.11094 1191.4608 -410.28146 0 87000 -410.28787 -410.28787 34.258885 60.545302 17.325466 24.905885 -410.28787 0 87100 -410.28814 -410.28814 -1.4212255 -13.737639 -3.3672812 12.841243 -410.28814 0 87200 -410.28815 -410.28815 -0.61384338 -0.44334965 -0.54117329 -0.8570072 -410.28815 0 87300 -410.28815 -410.28815 -1.3383135 0.21966238 -2.0068094 -2.2277934 -410.28815 0 87400 -410.28815 -410.28815 -0.084014461 -0.17132888 0.059094435 -0.13980893 -410.28815 0 87500 -410.28815 -410.28815 6.3194393e-05 -0.00024949618 -0.00013819261 0.00057727197 -410.28815 0 87600 -410.28815 -410.28815 -3.1212878e-08 5.6556275e-07 -5.6984249e-07 -8.9358893e-08 -410.28815 0 87623 -410.28815 -410.28815 -2.3644176e-07 -3.2146703e-07 -1.5961305e-07 -2.282452e-07 -410.28815 0 Loop time of 0.627978 on 1 procs for 660 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 = -410.281463312 -410.288147596 -410.288147596 Force two-norm initial, final = 1.08744 4.22804e-10 Force max component initial, final = 1.01913 2.7509e-10 Final line search alpha, max atom move = 1 2.7509e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51742 | 0.51742 | 0.51742 | 0.0 | 82.39 Neigh | 0.038312 | 0.038312 | 0.038312 | 0.0 | 6.10 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 3.05 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05234 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 94 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 : 87623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87623 -410.18095 -410.18095 403.08811 20.881196 -104.26761 1292.6507 -410.18095 0 87700 -410.18865 -410.18865 14.630864 34.445338 23.315138 -13.867884 -410.18865 0 87800 -410.1888 -410.1888 -3.7801517 -2.7423815 -4.0033363 -4.5947373 -410.1888 0 87900 -410.1888 -410.1888 -0.52551085 -0.61043161 -0.35116508 -0.61493585 -410.1888 0 88000 -410.1888 -410.1888 -0.042001625 0.24127272 -0.22547225 -0.14180535 -410.1888 0 88100 -410.1888 -410.1888 -9.3075701e-06 0.0017704159 -0.0042461512 0.0024478126 -410.1888 0 88200 -410.1888 -410.1888 -1.4981311e-08 1.7357074e-07 -2.9176671e-06 2.6991524e-06 -410.1888 0 88300 -410.1888 -410.1888 -8.143202e-08 2.4287227e-07 -2.1025086e-07 -2.7691747e-07 -410.1888 0 88400 -410.1888 -410.1888 6.5819284e-09 1.0344365e-08 1.1990178e-08 -2.5887569e-09 -410.1888 0 88419 -410.1888 -410.1888 -1.4754774e-08 -1.6731897e-08 -2.8036918e-08 5.0449232e-10 -410.1888 0 Loop time of 1.14205 on 1 procs for 796 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180947497 -410.188800263 -410.188800263 Force two-norm initial, final = 1.1714 2.90039e-11 Force max component initial, final = 1.10602 2.39978e-11 Final line search alpha, max atom move = 1 2.39978e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92279 | 0.92279 | 0.92279 | 0.0 | 80.80 Neigh | 0.057064 | 0.057064 | 0.057064 | 0.0 | 5.00 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 3.06 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.07 Other | | 0.1262 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 102 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 : 88419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88419 -410.07724 -410.07724 420.32839 -41.555059 -45.650269 1348.1905 -410.07724 0 88500 -410.08555 -410.08555 7.4684766 5.6034053 12.496251 4.3057733 -410.08555 0 88600 -410.08561 -410.08561 -0.14347368 -0.10271041 -0.19748177 -0.13022885 -410.08561 0 88700 -410.08561 -410.08561 -0.36088139 0.25821192 0.0044127158 -1.3452688 -410.08561 0 88800 -410.08561 -410.08561 0.11694796 0.25737609 -5.1285616e-05 0.093519093 -410.08561 0 88900 -410.08561 -410.08561 6.0666462e-05 0.00031993705 -0.00012453191 -1.3405752e-05 -410.08561 0 88989 -410.08561 -410.08561 -6.706058e-06 -4.2459836e-05 -3.3810068e-05 5.615173e-05 -410.08561 0 Loop time of 0.51277 on 1 procs for 570 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 = -410.077237789 -410.085610694 -410.085610694 Force two-norm initial, final = 1.21969 8.25794e-08 Force max component initial, final = 1.15391 4.80497e-08 Final line search alpha, max atom move = 1 4.80497e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40918 | 0.40918 | 0.40918 | 0.0 | 79.80 Neigh | 0.036249 | 0.036249 | 0.036249 | 0.0 | 7.07 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 3.42 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04909 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 88989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88989 -409.9764 -409.9764 437.01104 -65.248506 3.5350936 1372.7465 -409.9764 0 89000 -409.98336 -409.98336 90.659933 63.001107 121.93345 87.045245 -409.98336 0 89100 -409.98467 -409.98467 2.5925821 -27.742176 48.077478 -12.557555 -409.98467 0 89200 -409.98472 -409.98472 -0.43376411 -2.0168806 2.6614182 -1.94583 -409.98472 0 89300 -409.98472 -409.98472 0.015273696 0.010098412 0.14732293 -0.11160026 -409.98472 0 89400 -409.98472 -409.98472 0.00029493154 3.913508e-05 -4.7718427e-05 0.00089337798 -409.98472 0 89500 -409.98472 -409.98472 2.2286319e-08 2.1870308e-08 3.0675219e-08 1.431343e-08 -409.98472 0 89503 -409.98472 -409.98472 -8.4769538e-08 -1.457837e-07 -8.1413869e-08 -2.7111047e-08 -409.98472 0 Loop time of 0.482623 on 1 procs for 514 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 = -409.976395273 -409.984717464 -409.984717464 Force two-norm initial, final = 1.23941 1.46398e-10 Force max component initial, final = 1.17533 1.24891e-10 Final line search alpha, max atom move = 1 1.24891e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37823 | 0.37823 | 0.37823 | 0.0 | 78.37 Neigh | 0.039387 | 0.039387 | 0.039387 | 0.0 | 8.16 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 3.55 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.13 Other | | 0.04716 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 84 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 : 89503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89503 -409.88352 -409.88352 431.93097 -76.690884 32.117688 1340.3661 -409.88352 0 89600 -409.89104 -409.89104 -22.053035 -11.954025 -35.892204 -18.312875 -409.89104 0 89700 -409.8911 -409.8911 14.631495 6.0220017 13.000676 24.871806 -409.8911 0 89800 -409.8911 -409.8911 -0.082817924 -0.24716522 -0.29808823 0.29679968 -409.8911 0 89900 -409.8911 -409.8911 -0.064459325 -0.028473217 0.06447915 -0.22938391 -409.8911 0 89935 -409.8911 -409.8911 -0.020791852 -0.043514389 -0.013555093 -0.0053060743 -409.8911 0 Loop time of 0.438439 on 1 procs for 432 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 = -409.883515706 -409.891097953 -409.891097953 Force two-norm initial, final = 1.20786 3.98339e-05 Force max component initial, final = 1.14803 3.72911e-05 Final line search alpha, max atom move = 1 3.72911e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3454 | 0.3454 | 0.3454 | 0.0 | 78.78 Neigh | 0.043347 | 0.043347 | 0.043347 | 0.0 | 9.89 Comm | 0.014029 | 0.014029 | 0.014029 | 0.0 | 3.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.10 Other | | 0.03515 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 100 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 : 89935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89935 -409.80121 -409.80121 387.07695 -105.33287 34.936395 1231.6273 -409.80121 0 90000 -409.80735 -409.80735 -10.488963 7.0833421 -14.525619 -24.02461 -409.80735 0 90100 -409.80743 -409.80743 -6.166441 -7.9397904 -6.681817 -3.8777156 -409.80743 0 90200 -409.80743 -409.80743 0.070225811 -0.063266133 -0.26769441 0.54163798 -409.80743 0 90300 -409.80743 -409.80743 -0.0070429214 -0.034175251 -0.026951841 0.039998328 -409.80743 0 90400 -409.80743 -409.80743 3.0124957e-06 -9.9837185e-06 1.2943921e-05 6.0772843e-06 -409.80743 0 90408 -409.80743 -409.80743 0.00020008631 0.00016395617 0.00021681548 0.0002194873 -409.80743 0 Loop time of 0.437306 on 1 procs for 473 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 = -409.80121287 -409.807428098 -409.807428098 Force two-norm initial, final = 1.11029 3.01572e-07 Force max component initial, final = 1.05528 1.88037e-07 Final line search alpha, max atom move = 1 1.88037e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34041 | 0.34041 | 0.34041 | 0.0 | 77.84 Neigh | 0.039858 | 0.039858 | 0.039858 | 0.0 | 9.11 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 3.32 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.04191 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 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 : 90408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90408 -409.72967 -409.72967 316.18141 -142.20149 23.436509 1067.3092 -409.72967 0 90500 -409.73426 -409.73426 5.0341332 -8.7474792 22.91283 0.93704927 -409.73426 0 90600 -409.7343 -409.7343 -1.018009 -3.7316208 -0.71872135 1.3963151 -409.7343 0 90700 -409.7343 -409.7343 -0.10520651 -0.016458485 -0.71501824 0.4158572 -409.7343 0 90800 -409.7343 -409.7343 -0.020915324 -0.039329137 -0.041124359 0.017707523 -409.7343 0 90900 -409.7343 -409.7343 -0.00058971806 -0.00060571505 -0.00043799918 -0.00072543996 -409.7343 0 91000 -409.7343 -409.7343 -1.3565012e-05 -1.6205438e-05 -1.6970042e-05 -7.5195574e-06 -409.7343 0 91100 -409.7343 -409.7343 -7.823494e-07 -9.2963857e-07 -7.2959138e-07 -6.8781826e-07 -409.7343 0 91129 -409.7343 -409.7343 4.6382487e-08 4.1858785e-08 4.8981151e-08 4.8307525e-08 -409.7343 0 Loop time of 0.647693 on 1 procs for 721 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 = -409.729667872 -409.734296911 -409.734296911 Force two-norm initial, final = 0.966309 9.57299e-11 Force max component initial, final = 0.914801 4.19923e-11 Final line search alpha, max atom move = 1 4.19923e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5156 | 0.5156 | 0.5156 | 0.0 | 79.61 Neigh | 0.050197 | 0.050197 | 0.050197 | 0.0 | 7.75 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 3.14 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.04 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.06057 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 91129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91129 -409.66836 -409.66836 253.31983 -144.19769 14.894304 889.26287 -409.66836 0 91200 -409.67157 -409.67157 -4.3038163 -4.897229 0.13998998 -8.1542099 -409.67157 0 91300 -409.67159 -409.67159 0.14309548 -0.99420446 -0.48000572 1.9034966 -409.67159 0 91400 -409.67159 -409.67159 0.038326151 0.10360922 0.0010565593 0.010312675 -409.67159 0 91500 -409.67159 -409.67159 0.15987205 -0.47178791 -0.42628741 1.3776915 -409.67159 0 91591 -409.67159 -409.67159 0.014656836 -0.00083803957 0.023317952 0.021490597 -409.67159 0 Loop time of 0.42451 on 1 procs for 462 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 = -409.668359842 -409.67159401 -409.67159401 Force two-norm initial, final = 0.80849 2.78752e-05 Force max component initial, final = 0.762409 1.99955e-05 Final line search alpha, max atom move = 1 1.99955e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34952 | 0.34952 | 0.34952 | 0.0 | 82.33 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 5.33 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.03826 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 53 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 : 91591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91591 -409.61737 -409.61737 211.4804 -97.269057 14.831961 716.8783 -409.61737 0 91600 -409.61904 -409.61904 -194.33758 -416.38882 60.228991 -226.85292 -409.61904 0 91700 -409.61951 -409.61951 -9.368542 -2.6543256 -10.91277 -14.538531 -409.61951 0 91800 -409.61951 -409.61951 0.14325873 1.4623311 0.61104733 -1.6436022 -409.61951 0 91900 -409.61951 -409.61951 0.30570312 0.86822918 0.42074227 -0.37186209 -409.61951 0 92000 -409.61951 -409.61951 0.016456296 0.011747128 0.030234518 0.00738724 -409.61951 0 92100 -409.61951 -409.61951 2.00049e-06 2.6433227e-05 -5.5970574e-05 3.5538816e-05 -409.61951 0 92200 -409.61951 -409.61951 1.4775156e-05 1.5375868e-05 1.2572551e-05 1.6377049e-05 -409.61951 0 92300 -409.61951 -409.61951 4.9736085e-08 8.1547755e-08 2.4516294e-08 4.3144206e-08 -409.61951 0 92373 -409.61951 -409.61951 2.1132778e-08 4.6596953e-08 3.2152509e-08 -1.5351129e-08 -409.61951 0 Loop time of 1.08666 on 1 procs for 782 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 = -409.617372667 -409.619509203 -409.619509203 Force two-norm initial, final = 0.65005 5.0791e-11 Force max component initial, final = 0.614756 3.99704e-11 Final line search alpha, max atom move = 1 3.99704e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9239 | 0.9239 | 0.9239 | 0.0 | 85.02 Neigh | 0.035317 | 0.035317 | 0.035317 | 0.0 | 3.25 Comm | 0.030655 | 0.030655 | 0.030655 | 0.0 | 2.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.0958 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 92373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92373 -409.57739 -409.57739 176.39998 -33.731189 16.478889 546.45223 -409.57739 0 92400 -409.57858 -409.57858 -3.6416952 15.201449 -9.1845196 -16.942015 -409.57858 0 92500 -409.57866 -409.57866 0.12475232 3.0426871 6.2494347 -8.9178649 -409.57866 0 92600 -409.57866 -409.57866 0.38141902 0.7500115 -0.95551996 1.3497655 -409.57866 0 92700 -409.57866 -409.57866 0.04907846 0.082090963 0.048422855 0.016721563 -409.57866 0 92800 -409.57866 -409.57866 0.00031979365 0.00037614622 0.00035393777 0.00022929697 -409.57866 0 92900 -409.57866 -409.57866 -4.323296e-07 -5.6330189e-07 -2.7228686e-07 -4.6140006e-07 -409.57866 0 93000 -409.57866 -409.57866 -7.5496834e-10 -5.5090616e-09 2.4505272e-09 7.9362936e-10 -409.57866 0 93003 -409.57866 -409.57866 4.2288478e-09 -4.0612349e-09 -1.8708546e-09 1.8618633e-08 -409.57866 0 Loop time of 0.535143 on 1 procs for 630 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 = -409.577387794 -409.578663878 -409.578663878 Force two-norm initial, final = 0.492962 1.66353e-11 Force max component initial, final = 0.4687 1.59691e-11 Final line search alpha, max atom move = 1 1.59691e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43992 | 0.43992 | 0.43992 | 0.0 | 82.21 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 4.22 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 3.40 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.13 Other | | 0.05359 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 93003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93003 -409.54934 -409.54934 129.95468 5.9234959 12.571839 371.3687 -409.54934 0 93100 -409.54996 -409.54996 1.3058752 1.5424925 -0.80310558 3.1782386 -409.54996 0 93200 -409.54996 -409.54996 0.15948404 -0.26164346 0.11400799 0.6260876 -409.54996 0 93300 -409.54996 -409.54996 0.52754389 0.21511823 0.35545106 1.0120624 -409.54996 0 93400 -409.54996 -409.54996 0.093611213 0.12652916 -0.03479676 0.18910124 -409.54996 0 93415 -409.54996 -409.54996 0.0015502712 0.024902472 -0.030610941 0.010359283 -409.54996 0 Loop time of 0.339598 on 1 procs for 412 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 = -409.549344713 -409.549958325 -409.549958325 Force two-norm initial, final = 0.335067 3.54151e-05 Force max component initial, final = 0.318581 2.6263e-05 Final line search alpha, max atom move = 1 2.6263e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2774 | 0.2774 | 0.2774 | 0.0 | 81.68 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 5.09 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 3.42 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.12 Other | | 0.03283 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 40 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 : 93415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93415 -409.53431 -409.53431 70.006568 14.868413 2.2422691 192.90902 -409.53431 0 93500 -409.53449 -409.53449 -1.4756645 -1.6936483 -1.2301609 -1.5031843 -409.53449 0 93600 -409.53449 -409.53449 -0.71084255 -0.70385795 -0.5271547 -0.90151501 -409.53449 0 93700 -409.53449 -409.53449 -0.24128281 -0.31523468 -0.13376571 -0.27484803 -409.53449 0 93800 -409.53449 -409.53449 -0.23519036 -0.14016718 -0.33019886 -0.23520504 -409.53449 0 93900 -409.53449 -409.53449 0.00024209986 -0.0045895023 0.011431105 -0.0061153031 -409.53449 0 94000 -409.53449 -409.53449 0.00017277249 -0.00015938619 0.00020075198 0.00047695169 -409.53449 0 94100 -409.53449 -409.53449 -6.5877718e-06 -9.9113569e-06 -5.7680589e-06 -4.0838997e-06 -409.53449 0 94200 -409.53449 -409.53449 -1.249393e-07 -1.0890667e-07 -1.5363943e-07 -1.1227182e-07 -409.53449 0 94231 -409.53449 -409.53449 -9.9092875e-09 -8.3183746e-09 -1.3970411e-08 -7.4390772e-09 -409.53449 0 Loop time of 0.801696 on 1 procs for 816 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 = -409.534313173 -409.53449107 -409.53449107 Force two-norm initial, final = 0.174989 1.9549e-11 Force max component initial, final = 0.165509 1.1987e-11 Final line search alpha, max atom move = 1 1.1987e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65002 | 0.65002 | 0.65002 | 0.0 | 81.08 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 1.27 Comm | 0.047168 | 0.047168 | 0.047168 | 0.0 | 5.88 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.11 Other | | 0.09322 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 94231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94231 -409.53313 -409.53313 6.3705926 13.472247 -11.54731 17.18684 -409.53313 0 94300 -409.53314 -409.53314 -0.033218316 -0.16761597 -0.18719673 0.25515775 -409.53314 0 94400 -409.53314 -409.53314 0.037118162 0.089985019 0.58591998 -0.56455052 -409.53314 0 94500 -409.53314 -409.53314 -0.7283796 -1.2796525 -0.82709463 -0.078391698 -409.53314 0 94600 -409.53314 -409.53314 0.24779381 0.024969532 0.51897706 0.19943484 -409.53314 0 94700 -409.53314 -409.53314 -0.00045622289 -0.0036434163 -0.00097719635 0.003251944 -409.53314 0 94800 -409.53314 -409.53314 -4.414801e-07 -1.0778845e-05 1.6279954e-05 -6.8255491e-06 -409.53314 0 94900 -409.53314 -409.53314 -5.9031346e-09 2.09587e-08 1.1412676e-08 -5.0080779e-08 -409.53314 0 94986 -409.53314 -409.53314 -1.5162131e-08 2.0522655e-08 -3.2902047e-09 -6.2718844e-08 -409.53314 0 Loop time of 0.725652 on 1 procs for 755 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 = -409.533125567 -409.533136316 -409.533136316 Force two-norm initial, final = 0.0253676 5.71552e-11 Force max component initial, final = 0.0147467 5.38141e-11 Final line search alpha, max atom move = 1 5.38141e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62715 | 0.62715 | 0.62715 | 0.0 | 86.43 Neigh | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.27 Comm | 0.030918 | 0.030918 | 0.030918 | 0.0 | 4.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.11 Other | | 0.06471 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 94986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94986 -409.54575 -409.54575 -57.126989 9.1147165 -25.647969 -154.84772 -409.54575 0 95000 -409.54585 -409.54585 23.871972 19.838435 30.523011 21.25447 -409.54585 0 95100 -409.54587 -409.54587 0.91990431 1.6300473 0.44523992 0.68442565 -409.54587 0 95200 -409.54587 -409.54587 -0.15841425 -0.19313747 -0.037607232 -0.24449804 -409.54587 0 95300 -409.54587 -409.54587 0.0014425821 -0.060437056 0.038543721 0.026221082 -409.54587 0 95400 -409.54587 -409.54587 0.10386652 0.11753593 0.11377903 0.080284597 -409.54587 0 95500 -409.54587 -409.54587 3.6891669e-05 -3.6508037e-06 5.6257885e-05 5.8067926e-05 -409.54587 0 95600 -409.54587 -409.54587 6.1137929e-07 1.8696936e-06 1.4665156e-06 -1.5020713e-06 -409.54587 0 95700 -409.54587 -409.54587 3.7078945e-09 4.012456e-09 -4.7325906e-09 1.1843818e-08 -409.54587 0 95764 -409.54587 -409.54587 -1.4282998e-08 -2.0310825e-08 -1.1036161e-08 -1.1502008e-08 -409.54587 0 Loop time of 0.690356 on 1 procs for 778 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 = -409.545748076 -409.545869475 -409.545869475 Force two-norm initial, final = 0.142247 2.40655e-11 Force max component initial, final = 0.132863 1.7426e-11 Final line search alpha, max atom move = 1 1.7426e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59544 | 0.59544 | 0.59544 | 0.0 | 86.25 Neigh | 0.0083697 | 0.0083697 | 0.0083697 | 0.0 | 1.21 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 3.00 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.11 Other | | 0.06488 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 95764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95764 -409.57125 -409.57125 -118.58706 6.9075679 -36.922428 -325.74631 -409.57125 0 95800 -409.57172 -409.57172 -0.059547186 13.120186 -18.387225 5.0883982 -409.57172 0 95900 -409.57175 -409.57175 0.68855524 0.322719 0.95334811 0.78959862 -409.57175 0 96000 -409.57175 -409.57175 -0.0079141434 -0.24254526 -0.44029173 0.65909456 -409.57175 0 96100 -409.57175 -409.57175 -0.0067915786 -0.0061452059 -0.011645951 -0.0025835789 -409.57175 0 Loop time of 0.367764 on 1 procs for 336 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 = -409.571246704 -409.571747588 -409.571747588 Force two-norm initial, final = 0.295569 1.36562e-05 Force max component initial, final = 0.279483 9.99105e-06 Final line search alpha, max atom move = 1 9.99105e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28564 | 0.28564 | 0.28564 | 0.0 | 77.67 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 6.00 Comm | 0.010645 | 0.010645 | 0.010645 | 0.0 | 2.89 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.10 Other | | 0.04901 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 96100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96100 -409.60857 -409.60857 -169.39736 29.849946 -41.743535 -496.29849 -409.60857 0 96200 -409.60969 -409.60969 2.4972251 -0.55058039 4.2853615 3.7568943 -409.60969 0 96300 -409.6097 -409.6097 -0.040835059 0.11962569 0.664195 -0.90632587 -409.6097 0 96400 -409.6097 -409.6097 0.57065866 0.50272245 0.44142634 0.76782719 -409.6097 0 96500 -409.6097 -409.6097 -0.19198828 -0.056292555 -0.2809927 -0.2386796 -409.6097 0 96503 -409.6097 -409.6097 0.04275539 0.052841245 0.12776908 -0.052344157 -409.6097 0 Loop time of 0.470906 on 1 procs for 403 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608568685 -409.609696052 -409.609696052 Force two-norm initial, final = 0.44846 0.000133509 Force max component initial, final = 0.425764 0.000109595 Final line search alpha, max atom move = 1 0.000109595 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34707 | 0.34707 | 0.34707 | 0.0 | 73.70 Neigh | 0.046842 | 0.046842 | 0.046842 | 0.0 | 9.95 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 2.69 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.10 Other | | 0.06381 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 96503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96503 -409.65716 -409.65716 -209.81373 78.691797 -38.805283 -669.32772 -409.65716 0 96600 -409.65915 -409.65915 1.3049791 3.9099338 -0.37163268 0.37663624 -409.65915 0 96700 -409.65915 -409.65915 1.9601444 0.48378581 3.4054345 1.9912128 -409.65915 0 96800 -409.65915 -409.65915 2.1483156 2.7823475 1.1499812 2.5126181 -409.65915 0 96900 -409.65916 -409.65916 0.11630831 0.91635764 1.2115472 -1.7789799 -409.65916 0 97000 -409.65916 -409.65916 0.0051422579 0.00044449215 0.038157974 -0.023175692 -409.65916 0 97100 -409.65916 -409.65916 -0.00073006012 6.7967873e-05 0.00077554968 -0.0030336979 -409.65916 0 97200 -409.65916 -409.65916 -0.0003655955 -0.00030438039 -0.00036357144 -0.00042883468 -409.65916 0 97300 -409.65916 -409.65916 -1.3348724e-08 2.7057246e-09 -1.4760396e-08 -2.79915e-08 -409.65916 0 97371 -409.65916 -409.65916 -4.571252e-09 -2.8191023e-09 -5.1698944e-09 -5.7247592e-09 -409.65916 0 Loop time of 0.716647 on 1 procs for 868 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 = -409.657160397 -409.659155756 -409.659155756 Force two-norm initial, final = 0.604725 7.64169e-12 Force max component initial, final = 0.574107 4.91061e-12 Final line search alpha, max atom move = 1 4.91061e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60161 | 0.60161 | 0.60161 | 0.0 | 83.95 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 2.40 Comm | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.12 Other | | 0.07296 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 97371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97371 -409.71701 -409.71701 -252.38453 120.61184 -33.576082 -844.18933 -409.71701 0 97400 -409.71992 -409.71992 -4.8238546 -15.427687 33.863497 -32.907374 -409.71992 0 97500 -409.72014 -409.72014 12.138279 15.389962 16.146838 4.878036 -409.72014 0 97600 -409.72014 -409.72014 0.57402438 -1.0067316 0.57937917 2.1494256 -409.72014 0 97700 -409.72014 -409.72014 -0.33437271 1.4342145 -1.7752564 -0.66207622 -409.72014 0 97800 -409.72014 -409.72014 -0.30006723 -0.53251709 0.098434665 -0.46611926 -409.72014 0 97900 -409.72014 -409.72014 -0.0096042993 -0.076308205 0.14249367 -0.094998366 -409.72014 0 97975 -409.72014 -409.72014 0.043329597 0.058703843 0.031788215 0.039496734 -409.72014 0 Loop time of 0.666227 on 1 procs for 604 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717013517 -409.72014135 -409.72014135 Force two-norm initial, final = 0.76263 6.69997e-05 Force max component initial, final = 0.72394 5.03222e-05 Final line search alpha, max atom move = 1 5.03222e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54934 | 0.54934 | 0.54934 | 0.0 | 82.46 Neigh | 0.044023 | 0.044023 | 0.044023 | 0.0 | 6.61 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 2.84 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.05312 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 97975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97975 -409.78858 -409.78858 -307.10309 123.60142 -33.628829 -1011.2819 -409.78858 0 98000 -409.79271 -409.79271 12.629987 -96.311257 -8.582496 142.78371 -409.79271 0 98100 -409.79306 -409.79306 -9.6661229 -17.45269 -27.160973 15.615294 -409.79306 0 98200 -409.79309 -409.79309 0.78019642 2.8850201 -3.0839469 2.5395161 -409.79309 0 98300 -409.79309 -409.79309 0.014325258 0.16353433 -0.24371474 0.12315619 -409.79309 0 98336 -409.79309 -409.79309 0.04074098 0.033320359 0.03428743 0.054615152 -409.79309 0 Loop time of 0.48282 on 1 procs for 361 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 = -409.788582404 -409.793090358 -409.793090358 Force two-norm initial, final = 0.910386 7.52432e-05 Force max component initial, final = 0.867008 4.68295e-05 Final line search alpha, max atom move = 1 4.68295e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29806 | 0.29806 | 0.29806 | 0.0 | 61.73 Neigh | 0.12809 | 0.12809 | 0.12809 | 0.0 | 26.53 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 2.79 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.08 Other | | 0.04275 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16431 ave 16431 max 16431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16431 Ave neighs/atom = 141.647 Neighbor list builds = 172 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 : 98336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98336 -409.87249 -409.87249 -367.97931 89.730892 -39.415921 -1154.2529 -409.87249 0 98400 -409.87829 -409.87829 -21.36264 -28.985973 -13.733531 -21.368415 -409.87829 0 98500 -409.87848 -409.87848 -43.728204 -54.934713 -21.643956 -54.605943 -409.87848 0 98600 -409.87849 -409.87849 2.0135127 3.1416553 1.0547685 1.8441143 -409.87849 0 98700 -409.87849 -409.87849 -1.1917489 -1.1250569 -1.314667 -1.1355228 -409.87849 0 98800 -409.87849 -409.87849 -5.4151947e-05 -0.0096619719 0.0099025747 -0.00040305861 -409.87849 0 98900 -409.87849 -409.87849 1.1675307e-05 8.0362665e-06 2.1750957e-05 5.2386959e-06 -409.87849 0 99000 -409.87849 -409.87849 3.8599663e-09 -9.9756701e-09 2.0799516e-08 7.5605335e-10 -409.87849 0 99012 -409.87849 -409.87849 6.6776944e-09 1.4334549e-08 -4.5699795e-09 1.0268514e-08 -409.87849 0 Loop time of 0.562235 on 1 procs for 676 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 = -409.87248687 -409.878486568 -409.878486568 Force two-norm initial, final = 1.03558 1.59484e-11 Force max component initial, final = 0.989276 1.22792e-11 Final line search alpha, max atom move = 1 1.22792e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45504 | 0.45504 | 0.45504 | 0.0 | 80.93 Neigh | 0.031085 | 0.031085 | 0.031085 | 0.0 | 5.53 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 3.48 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.13 Other | | 0.05568 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 99012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99012 -409.96872 -409.96872 -413.45566 53.256602 -38.580276 -1255.0433 -409.96872 0 99100 -409.97594 -409.97594 7.3877965 3.3316091 11.009306 7.8224743 -409.97594 0 99200 -409.97603 -409.97603 -0.76246468 0.41776797 -0.91850618 -1.7866558 -409.97603 0 99300 -409.97603 -409.97603 0.71043589 1.672394 1.1575285 -0.69861483 -409.97603 0 99400 -409.97603 -409.97603 -0.0062102094 0.016892875 -0.023060589 -0.012462915 -409.97603 0 99500 -409.97603 -409.97603 -0.0014458926 0.0028597159 -0.0065743046 -0.0006230893 -409.97603 0 99600 -409.97603 -409.97603 -6.0185869e-06 1.0852359e-05 -1.3145705e-05 -1.5762415e-05 -409.97603 0 99700 -409.97603 -409.97603 -6.0767323e-08 -6.6059232e-08 -4.8079469e-08 -6.8163267e-08 -409.97603 0 99800 -409.97603 -409.97603 1.9400381e-08 2.5549661e-08 1.1505928e-08 2.1145555e-08 -409.97603 0 99812 -409.97603 -409.97603 -1.2393538e-09 1.8426906e-08 2.0501104e-09 -2.4195078e-08 -409.97603 0 Loop time of 0.641899 on 1 procs for 800 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 = -409.968715722 -409.976028966 -409.976028966 Force two-norm initial, final = 1.1255 2.71992e-11 Force max component initial, final = 1.07527 2.07325e-11 Final line search alpha, max atom move = 1 2.07325e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53148 | 0.53148 | 0.53148 | 0.0 | 82.80 Neigh | 0.033043 | 0.033043 | 0.033043 | 0.0 | 5.15 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 3.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.05592 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 87 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 : 99812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99812 -410.0754 -410.0754 -426.87989 34.27011 -16.531736 -1298.3781 -410.0754 0 99900 -410.08348 -410.08348 14.578592 29.923654 13.494647 0.31747648 -410.08348 0 100000 -410.08352 -410.08352 -0.30360321 -0.88789239 -0.011104418 -0.011812817 -410.08352 0 100100 -410.08352 -410.08352 -0.91962835 -0.52440856 -1.2164425 -1.018034 -410.08352 0 100200 -410.08352 -410.08352 -0.078924126 -0.11751085 -0.077375356 -0.04188617 -410.08352 0 100300 -410.08352 -410.08352 -4.3670148e-05 -0.00010344915 -9.6386904e-05 6.8825612e-05 -410.08352 0 100400 -410.08352 -410.08352 -2.2658163e-07 -5.8890861e-07 1.0855314e-07 -1.9938941e-07 -410.08352 0 100500 -410.08352 -410.08352 -8.5442293e-08 -9.3396617e-08 -1.27223e-07 -3.5707262e-08 -410.08352 0 100569 -410.08352 -410.08352 1.3654736e-08 1.5936138e-08 1.2194092e-08 1.2833976e-08 -410.08352 0 Loop time of 0.663276 on 1 procs for 757 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 = -410.075404144 -410.083520286 -410.083520286 Force two-norm initial, final = 1.16594 2.08146e-11 Force max component initial, final = 1.11196 1.36401e-11 Final line search alpha, max atom move = 1 1.36401e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52675 | 0.52675 | 0.52675 | 0.0 | 79.42 Neigh | 0.035601 | 0.035601 | 0.035601 | 0.0 | 5.37 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 3.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.11 Other | | 0.07901 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 100569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100569 -410.18809 -410.18809 -407.61773 23.316319 29.061714 -1275.2312 -410.18809 0 100600 -410.1958 -410.1958 133.89994 131.40414 90.217428 180.07825 -410.1958 0 100700 -410.19625 -410.19625 -10.006254 -3.8826779 -9.0883451 -17.047739 -410.19625 0 100800 -410.19627 -410.19627 -4.3035704 -2.3636947 -3.7827753 -6.7642412 -410.19627 0 100900 -410.19627 -410.19627 -0.001938138 0.051808688 -0.23429848 0.17667538 -410.19627 0 101000 -410.19627 -410.19627 -0.0094250748 -0.01097986 -0.007371955 -0.0099234099 -410.19627 0 101100 -410.19627 -410.19627 -0.00089706035 -0.0078585483 0.012598085 -0.0074307179 -410.19627 0 101200 -410.19627 -410.19627 -8.1500289e-05 -7.0086863e-05 0.00061768128 -0.00079209528 -410.19627 0 101300 -410.19627 -410.19627 -4.3615914e-05 -5.4461449e-05 -5.8791894e-05 -1.7594399e-05 -410.19627 0 101400 -410.19627 -410.19627 1.3579299e-07 7.9586196e-08 1.586945e-07 1.6909827e-07 -410.19627 0 101459 -410.19627 -410.19627 -9.8155107e-10 -1.2199607e-09 5.1563327e-10 -2.2403258e-09 -410.19627 0 Loop time of 0.842062 on 1 procs for 890 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 = -410.18809398 -410.196266572 -410.196266572 Force two-norm initial, final = 1.14833 4.05172e-12 Force max component initial, final = 1.09171 1.91835e-12 Final line search alpha, max atom move = 1 1.91835e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65827 | 0.65827 | 0.65827 | 0.0 | 78.17 Neigh | 0.083837 | 0.083837 | 0.083837 | 0.0 | 9.96 Comm | 0.025067 | 0.025067 | 0.025067 | 0.0 | 2.98 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.07386 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 101459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101459 -410.3 -410.3 -364.50564 -0.5920572 90.04897 -1182.9738 -410.3 0 101500 -410.30714 -410.30714 0.58867103 12.070057 -30.418582 20.114538 -410.30714 0 101600 -410.3074 -410.3074 -1.3305028 -4.063567 -0.56906577 0.64112442 -410.3074 0 101700 -410.3074 -410.3074 1.3623668 0.38328355 1.3974691 2.3063477 -410.3074 0 101800 -410.3074 -410.3074 -0.092478289 -0.36685213 1.106731 -1.0173137 -410.3074 0 101900 -410.3074 -410.3074 0.031886362 -0.13263379 0.31630539 -0.088012505 -410.3074 0 102000 -410.3074 -410.3074 0.00076744185 0.0016443917 0.0020204661 -0.0013625323 -410.3074 0 102100 -410.3074 -410.3074 -4.7915354e-08 -1.6537842e-07 1.6687337e-07 -1.4524101e-07 -410.3074 0 102199 -410.3074 -410.3074 1.1101969e-08 4.219037e-08 1.8715723e-08 -2.7600186e-08 -410.3074 0 Loop time of 0.552222 on 1 procs for 740 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 = -410.299999736 -410.30740128 -410.30740128 Force two-norm initial, final = 1.07119 5.52608e-11 Force max component initial, final = 1.01237 3.60884e-11 Final line search alpha, max atom move = 1 3.60884e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44979 | 0.44979 | 0.44979 | 0.0 | 81.45 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 5.30 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 3.47 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.13 Other | | 0.05316 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 68 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 : 102199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102199 -410.40295 -410.40295 -305.87306 -48.511483 156.89291 -1026.0006 -410.40295 0 102200 -410.40321 -410.40321 320.25215 369.08346 445.46402 146.20899 -410.40321 0 102300 -410.40883 -410.40883 5.5425014 11.76048 -4.8045283 9.6715522 -410.40883 0 102400 -410.40885 -410.40885 0.0065438753 0.54417946 0.15575676 -0.68030459 -410.40885 0 102500 -410.40885 -410.40885 -0.17446401 0.05167795 -0.41822657 -0.1568434 -410.40885 0 102600 -410.40885 -410.40885 0.14691229 -0.073347465 0.093589066 0.42049528 -410.40885 0 102700 -410.40885 -410.40885 0.013160803 -0.012833966 0.032160539 0.020155835 -410.40885 0 102800 -410.40885 -410.40885 0.013951459 -0.068429615 0.078512352 0.03177164 -410.40885 0 102801 -410.40885 -410.40885 -0.042058605 -0.041693469 -0.018576877 -0.065905468 -410.40885 0 Loop time of 0.62152 on 1 procs for 602 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 = -410.402952048 -410.408846621 -410.408846621 Force two-norm initial, final = 0.940646 7.23673e-05 Force max component initial, final = 0.877773 5.63984e-05 Final line search alpha, max atom move = 1 5.63984e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 81.90 Neigh | 0.030583 | 0.030583 | 0.030583 | 0.0 | 4.92 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.06389 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 102801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102801 -410.48871 -410.48871 -236.9726 -118.35511 221.64648 -814.20917 -410.48871 0 102900 -410.49262 -410.49262 6.6281864 5.6942782 14.313811 -0.12353013 -410.49262 0 103000 -410.49263 -410.49263 2.3566047 2.5981973 4.7748815 -0.30326474 -410.49263 0 103100 -410.49264 -410.49264 2.6878238 6.0205915 1.3108617 0.73201818 -410.49264 0 103200 -410.49265 -410.49265 -0.20976145 -1.5557882 0.80588024 0.12062364 -410.49265 0 103300 -410.49265 -410.49265 -0.026868187 0.048930477 -0.078026825 -0.051508214 -410.49265 0 103400 -410.49265 -410.49265 -0.010808794 -0.0078874139 -0.011472737 -0.013066232 -410.49265 0 103500 -410.49265 -410.49265 -0.0050771385 -0.015547478 -0.0018615998 0.0021776618 -410.49265 0 103573 -410.49265 -410.49265 -1.050635e-06 -1.0232142e-08 -2.0102624e-06 -1.1314105e-06 -410.49265 0 Loop time of 0.597416 on 1 procs for 772 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 = -410.488708786 -410.492648928 -410.492648928 Force two-norm initial, final = 0.771486 2.03166e-09 Force max component initial, final = 0.696411 1.71877e-09 Final line search alpha, max atom move = 1 1.71877e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49355 | 0.49355 | 0.49355 | 0.0 | 82.61 Neigh | 0.023689 | 0.023689 | 0.023689 | 0.0 | 3.97 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.40 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.05902 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 58 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 : 103573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103573 -410.55053 -410.55053 -161.34596 -199.55259 278.31144 -562.79674 -410.55053 0 103600 -410.55241 -410.55241 -64.318001 -10.421431 -99.802765 -82.729805 -410.55241 0 103700 -410.55255 -410.55255 2.6280805 3.0847557 2.3903362 2.4091495 -410.55255 0 103800 -410.55255 -410.55255 -2.4797179 -1.6815831 -3.646838 -2.1107324 -410.55255 0 103900 -410.55255 -410.55255 -0.74095359 -1.0222947 -0.62782222 -0.57274388 -410.55255 0 104000 -410.55255 -410.55255 0.035736439 0.26120697 0.23342865 -0.3874263 -410.55255 0 104100 -410.55255 -410.55255 -0.00073247249 -0.03348804 -0.018011654 0.049302277 -410.55255 0 104200 -410.55255 -410.55255 -0.00016249815 0.002378965 -0.0046454223 0.0017789629 -410.55255 0 104248 -410.55255 -410.55255 -3.8219269e-05 2.8338829e-05 0.00025416697 -0.0003971636 -410.55255 0 Loop time of 0.655439 on 1 procs for 675 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 = -410.550527484 -410.552548388 -410.552548388 Force two-norm initial, final = 0.591889 9.27144e-07 Force max component initial, final = 0.481285 3.397e-07 Final line search alpha, max atom move = 1 3.397e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 76.36 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 4.70 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 5.11 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.08982 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 77 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 : 104248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104248 -410.58482 -410.58482 -83.842731 -277.85827 323.09265 -296.76257 -410.58482 0 104300 -410.58546 -410.58546 -16.63765 -21.820407 -12.105584 -15.986959 -410.58546 0 104400 -410.58548 -410.58548 -1.9026193 -3.3365699 -2.2080411 -0.16324684 -410.58548 0 104500 -410.58548 -410.58548 -0.3311067 0.063622708 -0.087374626 -0.96956818 -410.58548 0 104600 -410.58548 -410.58548 -0.052422993 -0.10566468 -0.15301572 0.10141141 -410.58548 0 104700 -410.58548 -410.58548 -0.013310703 -0.015625578 -0.012174635 -0.012131895 -410.58548 0 104800 -410.58548 -410.58548 -1.0018761e-06 1.6649177e-06 -3.7282753e-05 3.2612207e-05 -410.58548 0 104900 -410.58548 -410.58548 3.4303586e-07 6.8088263e-07 8.7301916e-07 -5.2479422e-07 -410.58548 0 105000 -410.58548 -410.58548 9.317984e-08 -9.9095595e-08 2.7751288e-07 1.0112223e-07 -410.58548 0 105100 -410.58548 -410.58548 3.0698423e-08 2.8569077e-08 6.383363e-08 -3.074378e-10 -410.58548 0 105138 -410.58548 -410.58548 2.6451756e-09 7.6242788e-09 1.0848559e-09 -7.7360788e-10 -410.58548 0 Loop time of 0.679281 on 1 procs for 890 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 = -410.584818725 -410.585482254 -410.585482254 Force two-norm initial, final = 0.455405 7.73621e-12 Force max component initial, final = 0.276265 6.52013e-12 Final line search alpha, max atom move = 1 6.52013e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56563 | 0.56563 | 0.56563 | 0.0 | 83.27 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 3.15 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 3.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06824 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 105138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105138 -410.59221 -410.59221 -13.406811 -341.15155 352.01784 -51.086721 -410.59221 0 105200 -410.59234 -410.59234 1.3842918 2.2001668 0.64877782 1.3039307 -410.59234 0 105300 -410.59234 -410.59234 -0.31643102 -0.21782836 -0.39092684 -0.34053786 -410.59234 0 105400 -410.59234 -410.59234 -0.1636423 0.60321053 -0.58423432 -0.5099031 -410.59234 0 105500 -410.59234 -410.59234 -0.11444596 -0.010721351 -0.18433611 -0.14828041 -410.59234 0 105600 -410.59234 -410.59234 -0.0056109172 0.0054845256 -0.010303167 -0.01201411 -410.59234 0 105700 -410.59234 -410.59234 -0.00030333476 -0.00011588307 -0.00041044467 -0.00038367655 -410.59234 0 105800 -410.59234 -410.59234 -2.9120223e-07 -2.6648903e-06 6.9472237e-07 1.0965613e-06 -410.59234 0 105826 -410.59234 -410.59234 -8.4457643e-06 -8.133061e-06 -2.3507609e-05 6.3033769e-06 -410.59234 0 Loop time of 0.764792 on 1 procs for 688 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 = -410.592213969 -410.592342609 -410.592342609 Force two-norm initial, final = 0.422317 2.2054e-08 Force max component initial, final = 0.300979 2.0093e-08 Final line search alpha, max atom move = 1 2.0093e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64356 | 0.64356 | 0.64356 | 0.0 | 84.15 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.38 Comm | 0.034224 | 0.034224 | 0.034224 | 0.0 | 4.47 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.012929 | 0.012929 | 0.012929 | 0.0 | 1.69 Other | | 0.07108 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 105826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105826 -410.5733 -410.5733 47.551051 5.7178119 -32.915792 169.85113 -410.5733 0 105900 -410.57348 -410.57348 1.0498934 2.8218012 1.023205 -0.69532618 -410.57348 0 106000 -410.57349 -410.57349 -0.68261841 -0.82919276 -0.27677428 -0.94188819 -410.57349 0 106100 -410.57349 -410.57349 0.020791962 0.041583338 0.039459807 -0.01866726 -410.57349 0 106200 -410.57349 -410.57349 -1.1180422e-05 -1.0476071e-05 -1.1385014e-05 -1.1680181e-05 -410.57349 0 106219 -410.57349 -410.57349 -1.8981929e-05 -0.0001039842 -0.00010636755 0.00015340596 -410.57349 0 Loop time of 0.308065 on 1 procs for 393 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 = -410.57329659 -410.5734855 -410.5734855 Force two-norm initial, final = 0.158917 1.83283e-07 Force max component initial, final = 0.145223 1.31155e-07 Final line search alpha, max atom move = 1 1.31155e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25726 | 0.25726 | 0.25726 | 0.0 | 83.51 Neigh | 0.0093369 | 0.0093369 | 0.0093369 | 0.0 | 3.03 Comm | 0.010222 | 0.010222 | 0.010222 | 0.0 | 3.32 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.12 Other | | 0.03079 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 106219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106219 -410.55452 -410.55452 55.591861 -373.57352 348.95504 191.39407 -410.55452 0 106300 -410.55483 -410.55483 1.0018161 -2.0367255 8.5147445 -3.4725709 -410.55483 0 106400 -410.55483 -410.55483 0.52784542 1.4570433 0.13264963 -0.0061566973 -410.55483 0 106500 -410.55483 -410.55483 0.079495074 0.13069559 0.043284095 0.06450554 -410.55483 0 106600 -410.55483 -410.55483 0.034645697 0.112037 0.26574435 -0.27384426 -410.55483 0 106700 -410.55483 -410.55483 0.0011673511 0.0012437356 0.00076574383 0.0014925738 -410.55483 0 106800 -410.55483 -410.55483 2.4815445e-07 -1.1588853e-06 1.0239817e-06 8.7936692e-07 -410.55483 0 106900 -410.55483 -410.55483 7.0755158e-10 -2.7517492e-08 1.1883823e-08 1.7756323e-08 -410.55483 0 107000 -410.55483 -410.55483 -4.6689089e-08 -1.7517115e-08 -8.4451754e-08 -3.8098398e-08 -410.55483 0 107051 -410.55483 -410.55483 9.1055507e-10 2.9375685e-10 1.6135081e-09 8.2440024e-10 -410.55483 0 Loop time of 0.744957 on 1 procs for 832 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 = -410.554515663 -410.554828183 -410.554828183 Force two-norm initial, final = 0.47083 3.33042e-12 Force max component initial, final = 0.319417 1.37928e-12 Final line search alpha, max atom move = 1 1.37928e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64974 | 0.64974 | 0.64974 | 0.0 | 87.22 Neigh | 0.0086241 | 0.0086241 | 0.0086241 | 0.0 | 1.16 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.11 Other | | 0.06475 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 107051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107051 -410.52071 -410.52071 90.253365 -383.02919 337.51534 316.27394 -410.52071 0 107100 -410.52139 -410.52139 18.54402 61.764311 -0.86113644 -5.2711141 -410.52139 0 107200 -410.5214 -410.5214 0.62344847 0.60523636 0.95715468 0.30795437 -410.5214 0 107300 -410.5214 -410.5214 -0.18282835 -0.2055423 -0.088495137 -0.25444762 -410.5214 0 107400 -410.5214 -410.5214 0.0029511115 0.021980498 0.0090219107 -0.022149074 -410.5214 0 107500 -410.5214 -410.5214 -0.00045387469 -0.00096139484 0.00017158346 -0.00057181268 -410.5214 0 107600 -410.5214 -410.5214 -7.1960354e-06 -5.4201849e-06 1.1139724e-06 -1.7281894e-05 -410.5214 0 107700 -410.5214 -410.5214 -1.7451046e-09 1.5797234e-08 -1.7390306e-08 -3.642242e-09 -410.5214 0 107744 -410.5214 -410.5214 -1.0786699e-08 -8.8803553e-09 -1.0028726e-08 -1.3451015e-08 -410.5214 0 Loop time of 0.627895 on 1 procs for 693 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 = -410.520714944 -410.52140322 -410.52140322 Force two-norm initial, final = 0.523994 1.98348e-11 Force max component initial, final = 0.327515 1.15004e-11 Final line search alpha, max atom move = 1 1.15004e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51917 | 0.51917 | 0.51917 | 0.0 | 82.68 Neigh | 0.015484 | 0.015484 | 0.015484 | 0.0 | 2.47 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 3.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.10 Other | | 0.06847 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 32 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 : 107744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107744 -410.47903 -410.47903 114.01998 -352.53865 308.41855 386.18005 -410.47903 0 107800 -410.47996 -410.47996 44.58167 31.157737 22.982988 79.604285 -410.47996 0 107900 -410.47998 -410.47998 0.22507777 -0.18922889 0.48684929 0.3776129 -410.47998 0 108000 -410.47998 -410.47998 -0.04812429 -0.006134994 -0.086018716 -0.052219161 -410.47998 0 108100 -410.47998 -410.47998 0.00044551655 -0.0010296532 -0.00150138 0.0038675828 -410.47998 0 108178 -410.47998 -410.47998 3.8334875e-06 -0.00012992847 -0.00011576559 0.00025719452 -410.47998 0 Loop time of 0.389606 on 1 procs for 434 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 = -410.479029886 -410.47997545 -410.47997545 Force two-norm initial, final = 0.534349 2.6718e-07 Force max component initial, final = 0.33023 2.19909e-07 Final line search alpha, max atom move = 1 2.19909e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28591 | 0.28591 | 0.28591 | 0.0 | 73.38 Neigh | 0.027864 | 0.027864 | 0.027864 | 0.0 | 7.15 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.83 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.06434 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 108178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108178 -410.43575 -410.43575 137.83901 -268.41019 266.95484 414.9724 -410.43575 0 108200 -410.43667 -410.43667 5.065805 4.5565195 11.44174 -0.80084458 -410.43667 0 108300 -410.43675 -410.43675 -13.672631 -14.241715 -18.734315 -8.0418623 -410.43675 0 108400 -410.43675 -410.43675 -0.13922329 0.05768933 -0.92279287 0.44743367 -410.43675 0 108500 -410.43675 -410.43675 -0.019126197 0.014527187 0.088768914 -0.16067469 -410.43675 0 108600 -410.43675 -410.43675 0.058343089 0.061930922 0.052759702 0.060338644 -410.43675 0 108700 -410.43675 -410.43675 -3.5931255e-08 -7.1006708e-07 -3.3829171e-07 9.4056503e-07 -410.43675 0 108800 -410.43675 -410.43675 5.1241349e-09 -1.0388361e-08 5.995249e-08 -3.4191724e-08 -410.43675 0 108843 -410.43675 -410.43675 1.1653169e-09 3.202184e-09 2.9851348e-09 -2.6913683e-09 -410.43675 0 Loop time of 0.651835 on 1 procs for 665 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 = -410.435752799 -410.436754887 -410.436754887 Force two-norm initial, final = 0.498117 6.72015e-12 Force max component initial, final = 0.354879 2.73936e-12 Final line search alpha, max atom move = 1 2.73936e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52648 | 0.52648 | 0.52648 | 0.0 | 80.77 Neigh | 0.042401 | 0.042401 | 0.042401 | 0.0 | 6.50 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 4.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.05233 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 108843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108843 -410.39586 -410.39586 163.21647 -137.05096 218.39032 408.31007 -410.39586 0 108900 -410.39672 -410.39672 -28.809485 -15.532763 -40.931791 -29.9639 -410.39672 0 109000 -410.39674 -410.39674 1.9018366 2.5366711 1.034238 2.1346008 -410.39674 0 109100 -410.39674 -410.39674 0.7397906 0.75845007 0.53876644 0.92215528 -410.39674 0 109200 -410.39674 -410.39674 0.44832597 0.43904026 0.4765063 0.42943136 -410.39674 0 109300 -410.39674 -410.39674 0.043445276 0.012756992 0.037129018 0.080449818 -410.39674 0 109400 -410.39674 -410.39674 -0.00019945262 0.00014553888 -0.00012149808 -0.00062239867 -410.39674 0 109500 -410.39674 -410.39674 6.0703166e-07 2.1747847e-07 7.3517348e-07 8.6844305e-07 -410.39674 0 109600 -410.39674 -410.39674 -7.5878342e-08 -9.8215873e-08 -5.6794111e-08 -7.2625044e-08 -410.39674 0 109700 -410.39674 -410.39674 -6.6836282e-09 -6.6318284e-09 -5.441475e-09 -7.9775812e-09 -410.39674 0 109751 -410.39674 -410.39674 6.5213064e-09 1.244238e-08 6.2805826e-09 8.4095708e-10 -410.39674 0 Loop time of 0.740011 on 1 procs for 908 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 = -410.395856002 -410.396740401 -410.396740401 Force two-norm initial, final = 0.431077 1.35753e-11 Force max component initial, final = 0.349216 1.06443e-11 Final line search alpha, max atom move = 1 1.06443e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60358 | 0.60358 | 0.60358 | 0.0 | 81.56 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.42 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 3.16 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.09407 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 109751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109751 -410.36296 -410.36296 175.66741 -2.4658844 165.01319 364.45492 -410.36296 0 109800 -410.36359 -410.36359 -0.27654005 -2.6140207 -0.63590958 2.4203101 -410.36359 0 109900 -410.3636 -410.3636 0.085353532 0.037663139 0.036952297 0.18144516 -410.3636 0 110000 -410.3636 -410.3636 0.21824735 0.23872549 0.18814334 0.22787322 -410.3636 0 110100 -410.3636 -410.3636 -0.00071165168 -0.0010066161 -0.0025881343 0.0014597954 -410.3636 0 110200 -410.3636 -410.3636 4.3022612e-06 7.0659472e-05 -6.9616447e-05 1.1863758e-05 -410.3636 0 110300 -410.3636 -410.3636 3.2613178e-09 8.2666834e-10 1.0844086e-08 -1.8868006e-09 -410.3636 0 110320 -410.3636 -410.3636 1.6162695e-08 2.6836674e-08 1.2712827e-09 2.0380129e-08 -410.3636 0 Loop time of 0.458897 on 1 procs for 569 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 = -410.362959755 -410.363604554 -410.363604554 Force two-norm initial, final = 0.357596 3.14235e-11 Force max component initial, final = 0.311746 2.29591e-11 Final line search alpha, max atom move = 1 2.29591e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38195 | 0.38195 | 0.38195 | 0.0 | 83.23 Neigh | 0.015612 | 0.015612 | 0.015612 | 0.0 | 3.40 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 3.36 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04526 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 110320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110320 -410.3397 -410.3397 153.74644 75.279 105.87482 280.08551 -410.3397 0 110400 -410.34004 -410.34004 3.2052187 3.3061119 3.4674457 2.8420985 -410.34004 0 110500 -410.34004 -410.34004 1.338395 0.81392021 1.2624715 1.9387932 -410.34004 0 110600 -410.34004 -410.34004 0.14673599 0.04537603 0.15194906 0.24288288 -410.34004 0 110700 -410.34004 -410.34004 8.2667962e-05 0.00017994007 0.0032840333 -0.0032159695 -410.34004 0 110800 -410.34004 -410.34004 -2.7890392e-05 0.00025248177 0.00016274852 -0.00049890147 -410.34004 0 110900 -410.34004 -410.34004 -4.6085658e-07 -1.2344607e-06 -1.3644222e-06 1.2163131e-06 -410.34004 0 110996 -410.34004 -410.34004 -6.9658623e-08 3.9959329e-08 2.0088688e-08 -2.6902389e-07 -410.34004 0 Loop time of 0.829035 on 1 procs for 676 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 = -410.339697464 -410.340042501 -410.340042501 Force two-norm initial, final = 0.2741 2.37959e-10 Force max component initial, final = 0.23961 2.30149e-10 Final line search alpha, max atom move = 1 2.30149e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70279 | 0.70279 | 0.70279 | 0.0 | 84.77 Neigh | 0.012181 | 0.012181 | 0.012181 | 0.0 | 1.47 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 2.11 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.09575 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 110996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110996 -410.32786 -410.32786 88.49742 65.564606 39.792257 160.1354 -410.32786 0 111000 -410.3279 -410.3279 -55.862294 -201.42852 -42.388702 76.230344 -410.3279 0 111100 -410.32795 -410.32795 -0.32074273 -0.42423171 0.42601819 -0.96401467 -410.32795 0 111200 -410.32795 -410.32795 -0.26188004 -0.67519266 0.10521881 -0.21566627 -410.32795 0 111300 -410.32795 -410.32795 0.066713157 0.14642274 0.059759695 -0.0060429692 -410.32795 0 111400 -410.32795 -410.32795 0.0058882865 0.069152992 0.11368787 -0.165176 -410.32795 0 111500 -410.32795 -410.32795 -0.00045778827 0.0014354222 0.0025124063 -0.0053211933 -410.32795 0 111600 -410.32795 -410.32795 -0.0012188891 0.0033340533 -0.0011755892 -0.0058151314 -410.32795 0 111700 -410.32795 -410.32795 -2.2110157e-06 -0.00059061551 0.00051358452 7.039794e-05 -410.32795 0 111800 -410.32795 -410.32795 1.5512545e-07 9.6917535e-08 1.8008533e-07 1.8837347e-07 -410.32795 0 111839 -410.32795 -410.32795 3.7050153e-08 2.3887337e-08 3.0050774e-08 5.721235e-08 -410.32795 0 Loop time of 1.01267 on 1 procs for 843 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 = -410.327860607 -410.327952411 -410.327952411 Force two-norm initial, final = 0.155777 5.92826e-11 Force max component initial, final = 0.13701 4.89504e-11 Final line search alpha, max atom move = 1 4.89504e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87252 | 0.87252 | 0.87252 | 0.0 | 86.16 Neigh | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.08 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 2.25 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.09 Other | | 0.09531 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 111839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111839 -410.32798 -410.32798 -2.9530005 1.2495624 -29.746264 19.6377 -410.32798 0 111900 -410.32799 -410.32799 1.6160518 0.75683511 1.9685623 2.1227581 -410.32799 0 112000 -410.32799 -410.32799 0.0058221454 -0.2920431 0.61002784 -0.3005183 -410.32799 0 112100 -410.32799 -410.32799 0.003302963 -0.15520827 0.24316579 -0.078048633 -410.32799 0 112200 -410.32799 -410.32799 -0.031361507 -0.037546278 -0.038271688 -0.018266554 -410.32799 0 112264 -410.32799 -410.32799 0.043312571 0.068230131 0.014861039 0.046846543 -410.32799 0 Loop time of 0.617916 on 1 procs for 425 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 = -410.327975857 -410.327991985 -410.327991985 Force two-norm initial, final = 0.0358409 7.24393e-05 Force max component initial, final = 0.0254522 5.83805e-05 Final line search alpha, max atom move = 1 5.83805e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54437 | 0.54437 | 0.54437 | 0.0 | 88.10 Neigh | 0.0031412 | 0.0031412 | 0.0031412 | 0.0 | 0.51 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 1.70 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.05944 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 112264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112264 -410.3391 -410.3391 -86.013187 -40.253532 -95.18539 -122.60064 -410.3391 0 112300 -410.33926 -410.33926 5.3988969 0.67864339 3.6583661 11.859681 -410.33926 0 112400 -410.33927 -410.33927 -0.56245399 0.14765356 -0.5498585 -1.285157 -410.33927 0 112500 -410.33927 -410.33927 -0.12902482 -0.11733962 -0.064826041 -0.20490879 -410.33927 0 112563 -410.33927 -410.33927 0.044707663 0.076629573 0.060269502 -0.0027760839 -410.33927 0 Loop time of 0.24644 on 1 procs for 299 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 = -410.339104781 -410.339265494 -410.339265494 Force two-norm initial, final = 0.148299 0.00012605 Force max component initial, final = 0.104902 6.5564e-05 Final line search alpha, max atom move = 1 6.5564e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20415 | 0.20415 | 0.20415 | 0.0 | 82.84 Neigh | 0.009589 | 0.009589 | 0.009589 | 0.0 | 3.89 Comm | 0.008332 | 0.008332 | 0.008332 | 0.0 | 3.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.12 Other | | 0.02401 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 112563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112563 -410.35954 -410.35954 -138.69366 -8.3039974 -152.81421 -254.96278 -410.35954 0 112600 -410.35997 -410.35997 -2.0408467 -4.7469663 -3.1661926 1.7906187 -410.35997 0 112700 -410.35999 -410.35999 -0.0086354679 0.96493184 -1.5786137 0.58777546 -410.35999 0 112800 -410.35999 -410.35999 -1.8895642 -2.0807917 -2.0020951 -1.5858059 -410.35999 0 112900 -410.35999 -410.35999 0.28735958 0.80892266 -0.62590727 0.67906336 -410.35999 0 113000 -410.35999 -410.35999 -0.030354077 -0.026934888 -0.058762162 -0.0053651804 -410.35999 0 113100 -410.35999 -410.35999 -0.00020509679 -0.0075860389 0.0013885236 0.005582225 -410.35999 0 113200 -410.35999 -410.35999 -0.00033916838 0.00054306166 -0.0016140294 5.3462636e-05 -410.35999 0 113300 -410.35999 -410.35999 -8.249473e-05 0.00027770182 0.0002702451 -0.00079543112 -410.35999 0 113393 -410.35999 -410.35999 -2.9723899e-09 -2.4424421e-08 -8.548179e-09 2.405543e-08 -410.35999 0 Loop time of 0.840187 on 1 procs for 830 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 = -410.359537594 -410.35999396 -410.35999396 Force two-norm initial, final = 0.269598 3.68545e-11 Force max component initial, final = 0.218142 2.08944e-11 Final line search alpha, max atom move = 1 2.08944e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72165 | 0.72165 | 0.72165 | 0.0 | 85.89 Neigh | 0.013707 | 0.013707 | 0.013707 | 0.0 | 1.63 Comm | 0.037308 | 0.037308 | 0.037308 | 0.0 | 4.44 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.06652 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 113393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113393 -410.3875 -410.3875 -165.34548 80.806887 -205.01457 -371.82875 -410.3875 0 113400 -410.38808 -410.38808 -12.429872 -35.425883 -3.5396961 1.6759634 -410.38808 0 113500 -410.38832 -410.38832 -1.8741869 -1.3414911 -1.6098863 -2.6711832 -410.38832 0 113600 -410.38832 -410.38832 1.4026412 1.999813 -0.0038645027 2.2119751 -410.38832 0 113700 -410.38832 -410.38832 -0.022861804 -0.076628979 0.22282682 -0.21478326 -410.38832 0 113800 -410.38832 -410.38832 -0.00065305291 0.024158985 -0.023793696 -0.002324448 -410.38832 0 113900 -410.38832 -410.38832 0.00012868948 0.00013990271 0.00012461489 0.00012155083 -410.38832 0 114000 -410.38832 -410.38832 1.6241683e-07 5.8758117e-07 7.2041173e-06 -7.304448e-06 -410.38832 0 114100 -410.38832 -410.38832 4.2127906e-08 1.0359962e-07 1.0565595e-08 1.2218498e-08 -410.38832 0 114125 -410.38832 -410.38832 -2.117222e-08 -6.5632381e-08 2.302908e-08 -2.0913359e-08 -410.38832 0 Loop time of 0.58127 on 1 procs for 732 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 = -410.387497497 -410.388318205 -410.388318205 Force two-norm initial, final = 0.386735 6.44903e-11 Force max component initial, final = 0.318096 5.61348e-11 Final line search alpha, max atom move = 1 5.61348e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48707 | 0.48707 | 0.48707 | 0.0 | 83.79 Neigh | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.94 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 3.28 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.05719 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 114125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114125 -410.42092 -410.42092 -177.32694 180.49255 -254.01351 -458.45986 -410.42092 0 114200 -410.42203 -410.42203 -7.1348535 30.1844 -30.259313 -21.329648 -410.42203 0 114300 -410.42206 -410.42206 -0.42978908 -0.54627605 -0.17731986 -0.56577132 -410.42206 0 114400 -410.42206 -410.42206 -0.007974441 -0.016233709 -0.0086021341 0.00091251991 -410.42206 0 114500 -410.42206 -410.42206 1.0593201e-05 -1.3875182e-05 2.4460511e-05 2.1194274e-05 -410.42206 0 114600 -410.42206 -410.42206 5.1893599e-08 1.1713298e-07 1.4377407e-08 2.4170412e-08 -410.42206 0 114637 -410.42206 -410.42206 1.8382736e-08 1.2737435e-08 -6.6161592e-09 4.902693e-08 -410.42206 0 Loop time of 0.499545 on 1 procs for 512 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 = -410.420916653 -410.422061276 -410.422061276 Force two-norm initial, final = 0.491094 4.39502e-11 Force max component initial, final = 0.392154 4.19399e-11 Final line search alpha, max atom move = 1 4.19399e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42092 | 0.42092 | 0.42092 | 0.0 | 84.26 Neigh | 0.022422 | 0.022422 | 0.022422 | 0.0 | 4.49 Comm | 0.014349 | 0.014349 | 0.014349 | 0.0 | 2.87 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.11 Other | | 0.04124 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 114637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114637 -410.45645 -410.45645 -175.15858 259.35159 -298.26714 -486.56019 -410.45645 0 114700 -410.45768 -410.45768 -2.482282 1.5120251 -6.1383099 -2.8205612 -410.45768 0 114800 -410.4577 -410.4577 -0.15254989 -0.039064976 0.12863441 -0.5472191 -410.4577 0 114900 -410.4577 -410.4577 -0.13597305 0.17491284 -0.63856342 0.055731431 -410.4577 0 115000 -410.4577 -410.4577 -0.047727646 0.78335264 -0.67209141 -0.25444417 -410.4577 0 115100 -410.4577 -410.4577 0.07154952 0.10532674 0.075830877 0.033490943 -410.4577 0 115200 -410.4577 -410.4577 0.0011018343 0.0010785801 0.0024170123 -0.00019008964 -410.4577 0 115298 -410.4577 -410.4577 -2.2242867e-07 -5.0813811e-08 1.105265e-07 -7.2699869e-07 -410.4577 0 Loop time of 1.06856 on 1 procs for 661 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 = -410.456450998 -410.457703482 -410.457703482 Force two-norm initial, final = 0.551538 3.33427e-09 Force max component initial, final = 0.416127 7.42485e-10 Final line search alpha, max atom move = 1 7.42485e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90441 | 0.90441 | 0.90441 | 0.0 | 84.64 Neigh | 0.019049 | 0.019049 | 0.019049 | 0.0 | 1.78 Comm | 0.053571 | 0.053571 | 0.053571 | 0.0 | 5.01 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.09079 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 48 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 : 115298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115298 -410.48866 -410.48866 -148.51777 314.48992 -332.40548 -427.63777 -410.48866 0 115300 -410.48879 -410.48879 -40.546714 -62.035927 -66.339582 6.7353674 -410.48879 0 115400 -410.48965 -410.48965 -3.6761423 -18.158903 -1.0766776 8.2071543 -410.48965 0 115500 -410.48966 -410.48966 2.2126794 2.095707 5.0058691 -0.46353783 -410.48966 0 115600 -410.48966 -410.48966 1.1647564 1.8408734 2.035469 -0.38207334 -410.48966 0 115700 -410.48966 -410.48966 -0.1405835 -0.15213118 -0.14289785 -0.12672148 -410.48966 0 115800 -410.48966 -410.48966 -0.012353888 0.028128239 -0.037434066 -0.027755836 -410.48966 0 115900 -410.48966 -410.48966 -0.00055310617 -0.001599787 -0.00033733029 0.00027779884 -410.48966 0 116000 -410.48966 -410.48966 -8.6329067e-06 -5.7487039e-06 -8.4661364e-06 -1.168388e-05 -410.48966 0 116100 -410.48966 -410.48966 -9.7243081e-09 -1.7915653e-08 -2.3348695e-09 -8.9224017e-09 -410.48966 0 116184 -410.48966 -410.48966 -7.7222067e-09 -5.82386e-09 -6.6499376e-09 -1.0692822e-08 -410.48966 0 Loop time of 1.08984 on 1 procs for 886 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 = -410.488659971 -410.489657698 -410.489657698 Force two-norm initial, final = 0.547304 1.28056e-11 Force max component initial, final = 0.365678 9.14456e-12 Final line search alpha, max atom move = 1 9.14456e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86264 | 0.86264 | 0.86264 | 0.0 | 79.15 Neigh | 0.080191 | 0.080191 | 0.080191 | 0.0 | 7.36 Comm | 0.059825 | 0.059825 | 0.059825 | 0.0 | 5.49 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.08 Other | | 0.08612 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 64 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 : 116184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116184 -410.51017 -410.51017 -89.356666 350.76855 -350.39027 -268.44828 -410.51017 0 116200 -410.51059 -410.51059 22.298041 36.192843 1.1478777 29.553403 -410.51059 0 116300 -410.51065 -410.51065 9.7010264 17.103034 7.6210146 4.379031 -410.51065 0 116400 -410.51065 -410.51065 -0.16065645 0.067645132 -0.53414543 -0.015469049 -410.51065 0 116500 -410.51065 -410.51065 -0.46629862 -0.090181825 -0.91133828 -0.39737576 -410.51065 0 116600 -410.51065 -410.51065 0.0017391599 0.023821979 -0.011892739 -0.00671176 -410.51065 0 116700 -410.51065 -410.51065 0.0017533876 0.0020373977 0.0017529106 0.0014698546 -410.51065 0 116800 -410.51065 -410.51065 -5.2510275e-07 -3.6896947e-06 -4.4901693e-05 4.7016079e-05 -410.51065 0 116837 -410.51065 -410.51065 -6.4448116e-07 -2.8290457e-06 -1.8045469e-06 2.7001492e-06 -410.51065 0 Loop time of 0.812633 on 1 procs for 653 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 = -410.510174564 -410.510653025 -410.510653025 Force two-norm initial, final = 0.487618 6.26429e-09 Force max component initial, final = 0.299907 2.41784e-09 Final line search alpha, max atom move = 1 2.41784e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68198 | 0.68198 | 0.68198 | 0.0 | 83.92 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 2.44 Comm | 0.039288 | 0.039288 | 0.039288 | 0.0 | 4.83 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.07071 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 116837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116837 -410.51312 -410.51312 -0.49602613 362.11895 -347.70016 -15.906872 -410.51312 0 116900 -410.51325 -410.51325 2.7609298 2.6171201 3.4638937 2.2017756 -410.51325 0 117000 -410.51325 -410.51325 1.7089951 1.6860408 0.62673249 2.8142122 -410.51325 0 117100 -410.51325 -410.51325 0.06634697 0.86863227 -1.1117654 0.44217404 -410.51325 0 117200 -410.51325 -410.51325 0.18382104 0.18029391 0.51665541 -0.14548621 -410.51325 0 117300 -410.51325 -410.51325 0.25348384 0.15801752 0.33523686 0.26719715 -410.51325 0 117400 -410.51325 -410.51325 0.019839357 0.017722016 0.031970489 0.0098255666 -410.51325 0 117500 -410.51325 -410.51325 0.0027785532 0.016150523 -0.014424902 0.006610039 -410.51325 0 117599 -410.51325 -410.51325 -1.3162046e-05 -0.00067524511 0.00054606845 8.9690521e-05 -410.51325 0 Loop time of 0.690965 on 1 procs for 762 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 = -410.513118024 -410.513250563 -410.513250563 Force two-norm initial, final = 0.430048 9.4387e-07 Force max component initial, final = 0.309588 5.77111e-07 Final line search alpha, max atom move = 1 5.77111e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57954 | 0.57954 | 0.57954 | 0.0 | 83.87 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.29 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 5.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.06707 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 117599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117599 -410.49148 -410.49148 107.7571 341.75479 -322.51919 304.03568 -410.49148 0 117600 -410.49158 -410.49158 -182.94856 -107.80042 -258.66201 -182.38326 -410.49158 0 117700 -410.49204 -410.49204 -1.6868306 -1.1934414 0.60283826 -4.4698885 -410.49204 0 117800 -410.49204 -410.49204 1.17963 -1.3923065 1.5716333 3.3595633 -410.49204 0 117900 -410.49204 -410.49204 -0.059488135 -0.79700213 0.45824233 0.16029539 -410.49204 0 118000 -410.49204 -410.49204 -0.10493144 -0.18244706 -0.054407492 -0.077939773 -410.49204 0 118100 -410.49204 -410.49204 -0.084857426 0.10933407 -0.2852773 -0.078629044 -410.49204 0 118200 -410.49204 -410.49204 -0.12116755 -0.047088421 -0.19897229 -0.11744195 -410.49204 0 118300 -410.49204 -410.49204 -0.012889412 -0.044504569 0.019474471 -0.013638138 -410.49204 0 118337 -410.49204 -410.49204 0.00030800378 0.001683085 0.0016162773 -0.002375351 -410.49204 0 Loop time of 0.726778 on 1 procs for 738 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 = -410.4914848 -410.492040846 -410.492040846 Force two-norm initial, final = 0.485673 7.66829e-06 Force max component initial, final = 0.292177 2.03061e-06 Final line search alpha, max atom move = 1 2.03061e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59828 | 0.59828 | 0.59828 | 0.0 | 82.32 Neigh | 0.014045 | 0.014045 | 0.014045 | 0.0 | 1.93 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.77 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.09338 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 118337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118337 -410.44351 -410.44351 218.58163 289.08813 -276.99384 643.6506 -410.44351 0 118400 -410.44548 -410.44548 78.570456 62.244015 103.66805 69.799304 -410.44548 0 118500 -410.44556 -410.44556 -4.3514222 -3.7707139 -6.6845692 -2.5989834 -410.44556 0 118600 -410.44556 -410.44556 -0.35700972 0.0084304187 -0.66339846 -0.4160611 -410.44556 0 118700 -410.44556 -410.44556 -0.26883687 -0.39816139 -0.2240044 -0.18434483 -410.44556 0 118800 -410.44556 -410.44556 -0.0061631441 -0.0058093273 -0.018594409 0.0059143043 -410.44556 0 118900 -410.44556 -410.44556 0.00059783409 -0.00016038397 0.0028415 -0.00088761379 -410.44556 0 119000 -410.44556 -410.44556 -0.0001192311 6.3793486e-05 -0.00052565164 0.00010416484 -410.44556 0 119100 -410.44556 -410.44556 1.1052494e-06 1.302831e-06 8.2059288e-07 1.1923243e-06 -410.44556 0 119149 -410.44556 -410.44556 -5.9313664e-10 9.8452068e-10 -6.6462895e-10 -2.0993017e-09 -410.44556 0 Loop time of 0.819427 on 1 procs for 812 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 = -410.443509606 -410.445563072 -410.445563072 Force two-norm initial, final = 0.671146 1.01189e-11 Force max component initial, final = 0.550326 2.23492e-12 Final line search alpha, max atom move = 1 2.23492e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67995 | 0.67995 | 0.67995 | 0.0 | 82.98 Neigh | 0.027301 | 0.027301 | 0.027301 | 0.0 | 3.33 Comm | 0.037898 | 0.037898 | 0.037898 | 0.0 | 4.62 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.11 Other | | 0.07322 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 119149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119149 -410.37236 -410.37236 310.70587 209.6293 -217.15241 939.64072 -410.37236 0 119200 -410.37645 -410.37645 3.7675098 13.770274 -15.860899 13.393154 -410.37645 0 119300 -410.37658 -410.37658 -3.088391 -0.13155747 -3.130453 -6.0031624 -410.37658 0 119400 -410.37658 -410.37658 -0.8462414 -2.8171891 -0.52114002 0.79960492 -410.37658 0 119500 -410.37658 -410.37658 -0.21680348 -0.29014962 -0.14310465 -0.21715618 -410.37658 0 119600 -410.37658 -410.37658 -0.0080762688 -0.081181537 0.020130943 0.036821788 -410.37658 0 119700 -410.37658 -410.37658 0.0006365389 0.0010015944 0.00069069097 0.00021733129 -410.37658 0 119800 -410.37658 -410.37658 -1.1965801e-05 -1.3015028e-05 -5.9114128e-06 -1.6970963e-05 -410.37658 0 119900 -410.37658 -410.37658 6.0677669e-08 9.767489e-08 1.834332e-07 -9.9075087e-08 -410.37658 0 119949 -410.37658 -410.37658 -1.2828557e-08 -2.0182611e-08 -4.2252816e-09 -1.4077779e-08 -410.37658 0 Loop time of 0.940437 on 1 procs for 800 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 = -410.372364132 -410.376584493 -410.376584493 Force two-norm initial, final = 0.882966 2.21353e-11 Force max component initial, final = 0.803544 1.72641e-11 Final line search alpha, max atom move = 1 1.72641e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7882 | 0.7882 | 0.7882 | 0.0 | 83.81 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 3.97 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 2.71 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.10 Other | | 0.08833 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 119949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119949 -410.28431 -410.28431 368.17606 113.63415 -152.74784 1143.6419 -410.28431 0 120000 -410.29038 -410.29038 -1.9772499 2.4338535 -2.3330325 -6.0325708 -410.29038 0 120100 -410.2905 -410.2905 -0.061226125 0.84691259 -1.0871031 0.056512088 -410.2905 0 120200 -410.2905 -410.2905 -0.57007882 -0.59233201 -1.1125651 -0.0053393028 -410.2905 0 120300 -410.2905 -410.2905 -0.38217566 -0.43779906 -0.42327451 -0.2854534 -410.2905 0 120400 -410.2905 -410.2905 -0.012323703 -0.016137801 -0.025183258 0.0043499503 -410.2905 0 120500 -410.2905 -410.2905 -0.00086673176 -0.0016450803 0.013807068 -0.014762183 -410.2905 0 120600 -410.2905 -410.2905 0.00089117586 0.00085403794 0.0010448259 0.0007746637 -410.2905 0 120700 -410.2905 -410.2905 -7.0176951e-06 -4.1710081e-06 -1.0105859e-06 -1.5871491e-05 -410.2905 0 120784 -410.2905 -410.2905 -4.5573081e-09 1.2807285e-09 -3.7924299e-09 -1.1160223e-08 -410.2905 0 Loop time of 0.795812 on 1 procs for 835 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 = -410.284310203 -410.29050473 -410.29050473 Force two-norm initial, final = 1.04354 1.95208e-11 Force max component initial, final = 0.978244 9.54389e-12 Final line search alpha, max atom move = 1 9.54389e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65657 | 0.65657 | 0.65657 | 0.0 | 82.50 Neigh | 0.029052 | 0.029052 | 0.029052 | 0.0 | 3.65 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 3.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.12 Other | | 0.08221 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 58 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 : 120784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120784 -410.18608 -410.18608 396.49284 21.728096 -90.947815 1258.6983 -410.18608 0 120800 -410.19262 -410.19262 100.93631 206.93428 5.6388274 90.235811 -410.19262 0 120900 -410.19352 -410.19352 6.0226681 10.823171 12.349036 -5.1042025 -410.19352 0 121000 -410.19353 -410.19353 8.0366073 3.0252107 1.9191075 19.165504 -410.19353 0 121100 -410.19354 -410.19354 1.7803428 4.2388417 1.2575772 -0.15539047 -410.19354 0 121200 -410.19354 -410.19354 0.10608295 0.95603491 -0.69767316 0.059887091 -410.19354 0 121300 -410.19354 -410.19354 0.047127303 0.31491855 -0.24909967 0.075563029 -410.19354 0 121400 -410.19354 -410.19354 0.023201495 0.19537199 -0.32481995 0.19905244 -410.19354 0 121500 -410.19354 -410.19354 0.12037315 0.033737801 0.18926048 0.13812119 -410.19354 0 121600 -410.19354 -410.19354 1.0329054e-05 0.00025530719 1.8552115e-05 -0.00024287214 -410.19354 0 121700 -410.19354 -410.19354 2.4178289e-07 -3.6738476e-06 1.3308199e-07 4.2661143e-06 -410.19354 0 121800 -410.19354 -410.19354 -5.475041e-08 -6.741779e-08 -9.8735037e-08 1.9015976e-09 -410.19354 0 121817 -410.19354 -410.19354 -5.4693294e-09 -1.493692e-08 -4.2388221e-09 2.7677543e-09 -410.19354 0 Loop time of 1.19043 on 1 procs for 1033 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 = -410.186077283 -410.193542801 -410.193542801 Force two-norm initial, final = 1.14022 1.79941e-11 Force max component initial, final = 1.07698 1.27869e-11 Final line search alpha, max atom move = 1 1.27869e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9803 | 0.9803 | 0.9803 | 0.0 | 82.35 Neigh | 0.044377 | 0.044377 | 0.044377 | 0.0 | 3.73 Comm | 0.034157 | 0.034157 | 0.034157 | 0.0 | 2.87 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.10 Other | | 0.1302 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 121817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121817 -410.08399 -410.08399 414.40288 -42.476124 -36.200975 1321.8857 -410.08399 0 121900 -410.09203 -410.09203 -1.396795 7.2324726 3.3538038 -14.776661 -410.09203 0 122000 -410.09205 -410.09205 -0.082853711 -2.5142444 4.6749969 -2.4093136 -410.09205 0 122100 -410.09205 -410.09205 0.01037702 0.47645328 -0.24543701 -0.19988522 -410.09205 0 122200 -410.09205 -410.09205 0.0073775756 0.015961452 0.021060393 -0.014889119 -410.09205 0 122223 -410.09205 -410.09205 4.0122288e-05 -0.0016617555 0.0009311744 0.00085094801 -410.09205 0 Loop time of 0.409888 on 1 procs for 406 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 = -410.083989602 -410.092050868 -410.092050868 Force two-norm initial, final = 1.19592 5.08061e-06 Force max component initial, final = 1.13139 1.42307e-06 Final line search alpha, max atom move = 1 1.42307e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.316 | 0.316 | 0.316 | 0.0 | 77.09 Neigh | 0.038611 | 0.038611 | 0.038611 | 0.0 | 9.42 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 3.59 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.04 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 122223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122223 -409.98413 -409.98413 425.95183 -74.640014 4.8897088 1347.6058 -409.98413 0 122300 -409.99209 -409.99209 -12.864041 -39.394023 16.118483 -15.316582 -409.99209 0 122400 -409.99217 -409.99217 1.600322 3.1100179 0.21446115 1.4764868 -409.99217 0 122500 -409.99217 -409.99217 0.14037477 0.17938523 0.33667657 -0.094937495 -409.99217 0 122600 -409.99217 -409.99217 0.00095368479 -0.00066282322 -0.00043221264 0.0039560902 -409.99217 0 122700 -409.99217 -409.99217 8.9241042e-07 7.7473752e-07 1.0053809e-06 8.9711287e-07 -409.99217 0 122800 -409.99217 -409.99217 -1.3222913e-09 -1.6278314e-09 -3.0113945e-09 6.7235189e-10 -409.99217 0 122801 -409.99217 -409.99217 2.1698594e-09 -6.3393318e-09 3.6062692e-09 9.2426406e-09 -409.99217 0 Loop time of 0.644374 on 1 procs for 578 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 = -409.984130153 -409.992171833 -409.992171833 Force two-norm initial, final = 1.21749 1.05123e-11 Force max component initial, final = 1.15379 7.91193e-12 Final line search alpha, max atom move = 1 7.91193e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52494 | 0.52494 | 0.52494 | 0.0 | 81.46 Neigh | 0.039972 | 0.039972 | 0.039972 | 0.0 | 6.20 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 3.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.05838 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 122801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122801 -409.89154 -409.89154 416.06801 -94.23618 25.278241 1317.162 -409.89154 0 122900 -409.89888 -409.89888 -48.033652 -39.821249 -29.756806 -74.522899 -409.89888 0 123000 -409.89889 -409.89889 -0.28715009 -0.074925076 -0.78579706 -0.00072813736 -409.89889 0 123100 -409.89889 -409.89889 -0.007777402 -0.0090255613 -0.0071388557 -0.007167789 -409.89889 0 123200 -409.89889 -409.89889 -1.1556911e-07 -0.00019771835 0.00021113253 -1.376089e-05 -409.89889 0 123300 -409.89889 -409.89889 -1.3683169e-09 9.4805557e-09 -6.1682725e-08 4.8097219e-08 -409.89889 0 123332 -409.89889 -409.89889 -2.3217263e-08 2.9359321e-08 -2.0585354e-08 -7.8425757e-08 -409.89889 0 Loop time of 0.725142 on 1 procs for 531 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 = -409.891536659 -409.898886996 -409.898886996 Force two-norm initial, final = 1.18817 7.41212e-11 Force max component initial, final = 1.12813 6.716e-11 Final line search alpha, max atom move = 1 6.716e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60039 | 0.60039 | 0.60039 | 0.0 | 82.80 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 4.69 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 4.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.06095 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 123332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123332 -409.80906 -409.80906 374.57325 -119.1899 26.040569 1216.8691 -409.80906 0 123400 -409.81509 -409.81509 -107.7204 -90.540541 -148.45597 -84.164686 -409.81509 0 123500 -409.81514 -409.81514 -1.3352056 -0.25729298 -1.5253914 -2.2229323 -409.81514 0 123600 -409.81514 -409.81514 -0.70713667 -1.2923707 -0.72522274 -0.10381658 -409.81514 0 123700 -409.81514 -409.81514 -4.4911998 -9.9673284 -1.7810597 -1.7252113 -409.81514 0 123800 -409.81514 -409.81514 -0.40997907 -0.023223055 -0.77926854 -0.42744563 -409.81514 0 123900 -409.81514 -409.81514 -0.090545248 -0.11774676 0.0038874002 -0.15777638 -409.81514 0 124000 -409.81514 -409.81514 -0.33722175 -0.28106467 -0.73762833 0.0070277557 -409.81514 0 124100 -409.81514 -409.81514 0.0054252213 0.046569669 -0.082870608 0.052576603 -409.81514 0 124200 -409.81514 -409.81514 2.9412297e-06 4.4605568e-05 -0.00010947354 7.3691663e-05 -409.81514 0 124300 -409.81514 -409.81514 -6.400886e-08 -2.2440071e-07 -3.3395319e-07 3.6632732e-07 -409.81514 0 124358 -409.81514 -409.81514 -3.1788269e-09 -8.3609878e-09 1.1613289e-08 -1.2788782e-08 -409.81514 0 Loop time of 0.934308 on 1 procs for 1026 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 = -409.809056716 -409.8151448 -409.8151448 Force two-norm initial, final = 1.09804 4.16142e-11 Force max component initial, final = 1.0426 1.09558e-11 Final line search alpha, max atom move = 1 1.09558e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77684 | 0.77684 | 0.77684 | 0.0 | 83.15 Neigh | 0.025035 | 0.025035 | 0.025035 | 0.0 | 2.68 Comm | 0.051281 | 0.051281 | 0.051281 | 0.0 | 5.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.11 Other | | 0.07996 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 124358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124358 -409.73746 -409.73746 312.41384 -143.76977 17.711643 1063.2997 -409.73746 0 124400 -409.74183 -409.74183 -13.449478 -64.461648 8.751691 15.361524 -409.74183 0 124500 -409.74206 -409.74206 -0.60935574 -3.1083476 0.40663522 0.87364514 -409.74206 0 124600 -409.74206 -409.74206 0.015350459 -0.052288709 0.1769224 -0.078582313 -409.74206 0 124700 -409.74206 -409.74206 0.0038172768 -0.025733298 0.012543938 0.024641191 -409.74206 0 124710 -409.74206 -409.74206 -0.0030659117 -0.0065562077 -0.0063971322 0.0037556048 -409.74206 0 Loop time of 0.382867 on 1 procs for 352 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 = -409.737462292 -409.742060724 -409.742060724 Force two-norm initial, final = 0.962602 1.46596e-05 Force max component initial, final = 0.911322 5.62159e-06 Final line search alpha, max atom move = 1 5.62159e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27444 | 0.27444 | 0.27444 | 0.0 | 71.68 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 8.87 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 9.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.03916 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 124710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124710 -409.67661 -409.67661 253.24776 -140.91913 10.895351 889.76705 -409.67661 0 124800 -409.67982 -409.67982 -2.4468368 22.529645 6.5155477 -36.385703 -409.67982 0 124900 -409.67984 -409.67984 0.46189405 -0.2852136 -0.12157077 1.7924665 -409.67984 0 125000 -409.67984 -409.67984 -0.43550619 -1.0619198 -0.35156636 0.10696756 -409.67984 0 125100 -409.67984 -409.67984 0.15703641 0.091936796 0.17754017 0.20163226 -409.67984 0 125200 -409.67984 -409.67984 7.3879774e-05 -0.0006996605 0.00086499292 5.6306895e-05 -409.67984 0 125220 -409.67984 -409.67984 0.00041841833 -0.0031316747 0.00070735951 0.0036795702 -409.67984 0 Loop time of 0.560521 on 1 procs for 510 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 = -409.67661056 -409.679840166 -409.679840166 Force two-norm initial, final = 0.80806 4.2969e-06 Force max component initial, final = 0.762807 3.15421e-06 Final line search alpha, max atom move = 1 3.15421e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46687 | 0.46687 | 0.46687 | 0.0 | 83.29 Neigh | 0.026 | 0.026 | 0.026 | 0.0 | 4.64 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 2.54 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.0528 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 63 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 : 125220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125220 -409.62646 -409.62646 209.77107 -97.783611 10.425517 716.67129 -409.62646 0 125300 -409.62857 -409.62857 7.0996911 4.8610684 14.029543 2.4084619 -409.62857 0 125400 -409.62858 -409.62858 -0.72934708 -0.78921218 0.56210954 -1.9609386 -409.62858 0 125500 -409.62858 -409.62858 -0.85914949 0.71827366 0.01413988 -3.309862 -409.62858 0 125600 -409.62858 -409.62858 0.35696699 0.047781487 0.49247041 0.53064906 -409.62858 0 125700 -409.62858 -409.62858 -0.0021921428 -0.0061432199 -0.010578932 0.010145723 -409.62858 0 125800 -409.62858 -409.62858 -5.4957089e-05 0.0010823731 -0.00044398192 -0.00080326241 -409.62858 0 125836 -409.62858 -409.62858 -5.5745176e-05 -0.00064451635 0.00057789287 -0.00010061205 -409.62858 0 Loop time of 0.515397 on 1 procs for 616 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 = -409.626461064 -409.628583368 -409.628583368 Force two-norm initial, final = 0.649403 8.08824e-07 Force max component initial, final = 0.614553 5.52836e-07 Final line search alpha, max atom move = 1 5.52836e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40476 | 0.40476 | 0.40476 | 0.0 | 78.53 Neigh | 0.033381 | 0.033381 | 0.033381 | 0.0 | 6.48 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.05979 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 64 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 : 125836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125836 -409.58741 -409.58741 172.99179 -38.033749 12.301059 544.70805 -409.58741 0 125900 -409.58864 -409.58864 15.230258 19.156447 16.995045 9.5392819 -409.58864 0 126000 -409.58867 -409.58867 -4.3427726 -3.2406381 -4.6171505 -5.1705293 -409.58867 0 126100 -409.58867 -409.58867 -0.086974653 0.30478401 -0.34690912 -0.21879884 -409.58867 0 126200 -409.58867 -409.58867 -5.8687839e-06 0.0048521628 -0.0057879813 0.00091821211 -409.58867 0 126300 -409.58867 -409.58867 1.4174353e-08 -1.3332272e-07 -1.331711e-07 3.0901688e-07 -409.58867 0 126323 -409.58867 -409.58867 -8.1018567e-09 -1.7441834e-08 -1.0168696e-09 -5.8468668e-09 -409.58867 0 Loop time of 0.803329 on 1 procs for 487 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 = -409.587410849 -409.588666701 -409.588666701 Force two-norm initial, final = 0.491127 2.43997e-11 Force max component initial, final = 0.467184 1.49625e-11 Final line search alpha, max atom move = 1 1.49625e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63026 | 0.63026 | 0.63026 | 0.0 | 78.46 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 3.21 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 3.78 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.013725 | 0.013725 | 0.013725 | 0.0 | 1.71 Other | | 0.1031 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 126323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126323 -409.56021 -409.56021 127.13661 2.3200183 10.086719 369.0031 -409.56021 0 126400 -409.5608 -409.5608 2.6610805 2.3486774 1.7400698 3.8944941 -409.5608 0 126500 -409.5608 -409.5608 -1.1774148 -1.7205196 -1.7219971 -0.089727629 -409.5608 0 126600 -409.5608 -409.5608 -1.6272519 -3.2229415 -1.0349361 -0.62387804 -409.5608 0 126700 -409.5608 -409.5608 -1.5782019 -1.1836754 -0.84537064 -2.7055598 -409.5608 0 126800 -409.5608 -409.5608 -0.0083789149 -0.053634282 0.056106511 -0.027608974 -409.5608 0 126900 -409.5608 -409.5608 4.8731887e-05 0.0001305791 -5.6899581e-05 7.2516141e-05 -409.5608 0 126953 -409.5608 -409.5608 8.7943215e-07 2.7583569e-07 1.5450701e-06 8.1739061e-07 -409.5608 0 Loop time of 0.600344 on 1 procs for 630 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 = -409.560205021 -409.560803307 -409.560803307 Force two-norm initial, final = 0.332538 5.13557e-09 Force max component initial, final = 0.316537 1.32555e-09 Final line search alpha, max atom move = 1 1.32555e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51654 | 0.51654 | 0.51654 | 0.0 | 86.04 Neigh | 0.01611 | 0.01611 | 0.01611 | 0.0 | 2.68 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.83 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.11 Other | | 0.04992 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 126953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126953 -409.54584 -409.54584 68.812974 14.419584 1.665101 190.35424 -409.54584 0 127000 -409.54601 -409.54601 -4.3066341 -10.213264 -11.95463 9.2479918 -409.54601 0 127100 -409.54601 -409.54601 -0.026002767 0.16201066 0.080928152 -0.32094712 -409.54601 0 127200 -409.54601 -409.54601 -0.051223201 -0.016471794 -0.011809009 -0.1253888 -409.54601 0 127300 -409.54601 -409.54601 -0.00043496677 -0.00031564771 0.00013225506 -0.0011215077 -409.54601 0 127400 -409.54601 -409.54601 9.8244303e-09 1.8653644e-07 -2.101165e-07 5.3053354e-08 -409.54601 0 127430 -409.54601 -409.54601 1.647064e-09 3.0454293e-09 7.4941208e-10 1.1463507e-09 -409.54601 0 Loop time of 0.434548 on 1 procs for 477 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 = -409.545838603 -409.546009577 -409.546009577 Force two-norm initial, final = 0.172493 1.00422e-11 Force max component initial, final = 0.163309 2.61289e-12 Final line search alpha, max atom move = 1 2.61289e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36098 | 0.36098 | 0.36098 | 0.0 | 83.07 Neigh | 0.010351 | 0.010351 | 0.010351 | 0.0 | 2.38 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 5.99 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.03663 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 127430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127430 -409.54509 -409.54509 5.3600009 13.822815 -11.475799 13.732986 -409.54509 0 127500 -409.5451 -409.5451 -0.51911722 -1.5217816 0.11340637 -0.14897647 -409.5451 0 127600 -409.5451 -409.5451 0.58949718 0.4386261 -0.038618918 1.3684844 -409.5451 0 127700 -409.5451 -409.5451 -0.52779655 -0.18993895 -0.7564088 -0.63704191 -409.5451 0 127800 -409.5451 -409.5451 0.0012603368 0.0065962008 0.0075527252 -0.010367916 -409.5451 0 127900 -409.5451 -409.5451 -0.0022379083 -0.0020641736 -0.0024232744 -0.0022262769 -409.5451 0 128000 -409.5451 -409.5451 -0.00011490381 -0.00012841147 -0.00010772843 -0.00010857152 -409.5451 0 128100 -409.5451 -409.5451 -7.2774785e-07 -5.6440992e-07 -1.084365e-06 -5.3446866e-07 -409.5451 0 128200 -409.5451 -409.5451 -5.0649481e-09 -9.9617525e-09 6.8208016e-09 -1.2053893e-08 -409.5451 0 128205 -409.5451 -409.5451 2.0771561e-09 -1.1158785e-08 -1.0150247e-09 1.8405279e-08 -409.5451 0 Loop time of 0.56682 on 1 procs for 775 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 = -409.545086702 -409.545097009 -409.545097009 Force two-norm initial, final = 0.0236966 2.44584e-11 Force max component initial, final = 0.0118597 1.57913e-11 Final line search alpha, max atom move = 1 1.57913e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49082 | 0.49082 | 0.49082 | 0.0 | 86.59 Neigh | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.25 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.13 Other | | 0.05576 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 128205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128205 -409.55787 -409.55787 -57.926369 9.8186792 -24.596329 -159.00146 -409.55787 0 128300 -409.558 -409.558 -0.40393705 -2.6683531 -1.425916 2.8824579 -409.558 0 128400 -409.558 -409.558 2.3460819 2.5271546 1.2373025 3.2737885 -409.558 0 128500 -409.558 -409.558 -0.079955385 -0.024416884 -0.12383125 -0.091618017 -409.558 0 128600 -409.558 -409.558 5.2526908e-05 -0.0010042564 -0.0007922326 0.0019540698 -409.558 0 128603 -409.558 -409.558 -0.0021251553 0.00087466073 -0.0052904068 -0.00195972 -409.558 0 Loop time of 0.315719 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 = -409.557873308 -409.557999291 -409.557999291 Force two-norm initial, final = 0.14573 4.91561e-06 Force max component initial, final = 0.13642 4.53889e-06 Final line search alpha, max atom move = 1 4.53889e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26205 | 0.26205 | 0.26205 | 0.0 | 83.00 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 3.48 Comm | 0.01049 | 0.01049 | 0.01049 | 0.0 | 3.32 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.12 Other | | 0.03174 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 128603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128603 -409.58328 -409.58328 -117.12373 11.057031 -33.092698 -329.33553 -409.58328 0 128700 -409.58378 -409.58378 -6.3974783 -11.402392 -2.0445902 -5.7454526 -409.58378 0 128800 -409.58378 -409.58378 -0.83519205 -0.34026694 -0.32863978 -1.8366694 -409.58378 0 128900 -409.58378 -409.58378 -0.45294751 -0.14547688 -0.82935082 -0.38401482 -409.58378 0 129000 -409.58378 -409.58378 -5.0961443e-05 -0.013184823 -0.0050732493 0.018105188 -409.58378 0 129046 -409.58378 -409.58378 -9.9239866e-05 -0.0012015161 -0.0012603487 0.0021641452 -409.58378 0 Loop time of 0.36043 on 1 procs for 443 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 = -409.583275081 -409.583780625 -409.583780625 Force two-norm initial, final = 0.29833 2.40896e-06 Force max component initial, final = 0.282548 1.8567e-06 Final line search alpha, max atom move = 1 1.8567e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29141 | 0.29141 | 0.29141 | 0.0 | 80.85 Neigh | 0.022626 | 0.022626 | 0.022626 | 0.0 | 6.28 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 3.34 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03384 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 129046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129046 -409.62029 -409.62029 -165.64183 36.918235 -34.786329 -499.05739 -409.62029 0 129100 -409.6214 -409.6214 -4.223757 -19.661609 -1.209362 8.1997001 -409.6214 0 129200 -409.62142 -409.62142 2.8337095 8.6421333 4.1711518 -4.3121568 -409.62142 0 129300 -409.62142 -409.62142 0.41407464 0.78267258 0.35114071 0.10841065 -409.62142 0 129400 -409.62142 -409.62142 -2.30898 -2.2604728 -2.6829487 -1.9835184 -409.62142 0 129500 -409.62142 -409.62142 -0.0013716164 -0.0015534302 -0.001808342 -0.00075307691 -409.62142 0 129600 -409.62142 -409.62142 -4.0976127e-05 5.3960518e-05 -9.5121146e-05 -8.1767753e-05 -409.62142 0 129700 -409.62142 -409.62142 5.6490204e-08 2.1610714e-07 9.0289937e-08 -1.3692647e-07 -409.62142 0 129757 -409.62142 -409.62142 9.0586422e-09 -6.9322667e-08 -1.3097533e-08 1.0959613e-07 -409.62142 0 Loop time of 0.68617 on 1 procs for 711 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 = -409.620289127 -409.621417555 -409.621417555 Force two-norm initial, final = 0.450586 1.29363e-10 Force max component initial, final = 0.42811 9.40179e-11 Final line search alpha, max atom move = 1 9.40179e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 86.10 Neigh | 0.015341 | 0.015341 | 0.015341 | 0.0 | 2.24 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.05993 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 129757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129757 -409.66851 -409.66851 -206.84269 82.936658 -31.124697 -672.34004 -409.66851 0 129800 -409.67045 -409.67045 55.439407 31.276435 73.329946 61.711839 -409.67045 0 129900 -409.67051 -409.67051 -0.93547952 0.14006226 1.3408853 -4.2873861 -409.67051 0 130000 -409.67051 -409.67051 -0.68234908 2.2378806 -3.038726 -1.2462018 -409.67051 0 130100 -409.67051 -409.67051 1.0524666 1.226787 1.4288403 0.50177242 -409.67051 0 130200 -409.67051 -409.67051 0.00019043594 0.00023149837 0.00021329127 0.00012651818 -409.67051 0 130300 -409.67051 -409.67051 8.7957534e-08 -3.0833873e-07 4.1576292e-07 1.5644841e-07 -409.67051 0 130400 -409.67051 -409.67051 -4.5501515e-08 -7.0910356e-08 -3.2720123e-09 -6.2322177e-08 -409.67051 0 130441 -409.67051 -409.67051 3.3799263e-09 4.1039415e-09 1.7909323e-09 4.2449052e-09 -409.67051 0 Loop time of 0.52889 on 1 procs for 684 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 = -409.668510582 -409.670510347 -409.670510347 Force two-norm initial, final = 0.607182 5.91839e-12 Force max component initial, final = 0.576664 3.64107e-12 Final line search alpha, max atom move = 1 3.64107e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43352 | 0.43352 | 0.43352 | 0.0 | 81.97 Neigh | 0.025724 | 0.025724 | 0.025724 | 0.0 | 4.86 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 3.48 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.13 Other | | 0.05044 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 130441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130441 -409.72817 -409.72817 -252.24325 118.62038 -27.342178 -848.00797 -409.72817 0 130500 -409.73125 -409.73125 1.7689846 36.378286 -22.2798 -8.7915327 -409.73125 0 130600 -409.73131 -409.73131 0.80499543 -2.3726384 4.1263002 0.6613245 -409.73131 0 130700 -409.73131 -409.73131 1.9573883 0.64453836 3.2434593 1.9841672 -409.73131 0 130800 -409.73131 -409.73131 0.13514632 0.067613951 0.10884008 0.22898491 -409.73131 0 130900 -409.73131 -409.73131 0.043199903 0.050850828 0.012729773 0.066019107 -409.73131 0 130927 -409.73131 -409.73131 0.0079517231 -0.0015138169 0.026800167 -0.0014311805 -409.73131 0 Loop time of 0.420925 on 1 procs for 486 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 = -409.728169675 -409.731313137 -409.731313137 Force two-norm initial, final = 0.765322 2.35883e-05 Force max component initial, final = 0.727183 2.29764e-05 Final line search alpha, max atom move = 1 2.29764e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33528 | 0.33528 | 0.33528 | 0.0 | 79.65 Neigh | 0.030219 | 0.030219 | 0.030219 | 0.0 | 7.18 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 3.50 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.04009 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 130927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130927 -409.79988 -409.79988 -307.39008 120.2547 -28.829214 -1013.5957 -409.79988 0 131000 -409.80431 -409.80431 -3.1090832 17.128236 0.57542024 -27.030905 -409.80431 0 131100 -409.8044 -409.8044 -0.20669767 2.9859039 -2.5679387 -1.0380583 -409.8044 0 131200 -409.8044 -409.8044 0.4912497 3.0998908 1.3331534 -2.959295 -409.8044 0 131300 -409.8044 -409.8044 0.19362516 0.14657454 0.18648372 0.24781721 -409.8044 0 131400 -409.8044 -409.8044 -0.0040263203 0.027005445 -0.0029794441 -0.036104962 -409.8044 0 131500 -409.8044 -409.8044 -0.00036818594 -0.0086829073 0.0030218603 0.0045564891 -409.8044 0 131600 -409.8044 -409.8044 -0.00062474885 -0.00021446613 -0.00064790133 -0.0010118791 -409.8044 0 131700 -409.8044 -409.8044 1.4226525e-09 6.3247716e-08 -5.1067512e-08 -7.9122474e-09 -409.8044 0 131787 -409.8044 -409.8044 -6.5747693e-10 7.8177459e-09 -3.4156307e-09 -6.374546e-09 -409.8044 0 Loop time of 0.685965 on 1 procs for 860 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 = -409.799883036 -409.804400998 -409.804400998 Force two-norm initial, final = 0.911787 1.30622e-11 Force max component initial, final = 0.868954 6.69901e-12 Final line search alpha, max atom move = 1 6.69901e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55987 | 0.55987 | 0.55987 | 0.0 | 81.62 Neigh | 0.035158 | 0.035158 | 0.035158 | 0.0 | 5.13 Comm | 0.02333 | 0.02333 | 0.02333 | 0.0 | 3.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06662 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 87 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 : 131787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131787 -409.88408 -409.88408 -362.77816 95.539278 -33.596846 -1150.2769 -409.88408 0 131800 -409.88897 -409.88897 22.556712 -121.65212 152.31334 37.008913 -409.88897 0 131900 -409.89001 -409.89001 -9.893218 3.8746431 -17.917724 -15.636573 -409.89001 0 132000 -409.89003 -409.89003 -2.633471 -0.97211341 1.3201376 -8.2484371 -409.89003 0 132100 -409.89003 -409.89003 -0.89129209 -1.2869904 -0.64959335 -0.73729253 -409.89003 0 132200 -409.89003 -409.89003 -0.0055734329 -0.011658466 -0.0062599258 0.0011980935 -409.89003 0 132300 -409.89003 -409.89003 -0.0013531657 -0.0085557699 -0.0084533207 0.012949594 -409.89003 0 132400 -409.89003 -409.89003 -3.8218463e-06 -3.3942127e-06 -9.8216774e-06 1.7503512e-06 -409.89003 0 132500 -409.89003 -409.89003 5.1107184e-08 3.5617943e-07 3.4894032e-07 -5.517982e-07 -409.89003 0 132501 -409.89003 -409.89003 -3.6464544e-06 -2.980886e-07 -7.9732876e-06 -2.667987e-06 -409.89003 0 Loop time of 0.848878 on 1 procs for 714 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 = -409.884081282 -409.890029413 -409.890029413 Force two-norm initial, final = 1.03214 7.27579e-09 Force max component initial, final = 0.985824 6.83111e-09 Final line search alpha, max atom move = 1 6.83111e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66009 | 0.66009 | 0.66009 | 0.0 | 77.76 Neigh | 0.053137 | 0.053137 | 0.053137 | 0.0 | 6.26 Comm | 0.043145 | 0.043145 | 0.043145 | 0.0 | 5.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.10 Other | | 0.09149 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 74 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 : 132501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132501 -409.98021 -409.98021 -402.62369 66.881217 -33.019182 -1241.7331 -409.98021 0 132600 -409.98726 -409.98726 -56.323697 -61.220561 -57.355332 -50.395197 -409.98726 0 132700 -409.98737 -409.98737 2.2986061 2.3469048 2.2380324 2.3108811 -409.98737 0 132800 -409.98737 -409.98737 0.18254123 -1.0589791 0.26880808 1.3377947 -409.98737 0 132900 -409.98737 -409.98737 -0.08282763 -0.12182779 -0.032706074 -0.093949025 -409.98737 0 133000 -409.98737 -409.98737 0.00031662512 0.000118966 0.00075847751 7.2431832e-05 -409.98737 0 133100 -409.98737 -409.98737 -2.4298692e-06 -2.7524704e-05 6.2634313e-06 1.3971665e-05 -409.98737 0 133200 -409.98737 -409.98737 -1.9222532e-07 -3.1957392e-07 -1.5792477e-06 1.3221456e-06 -409.98737 0 133300 -409.98737 -409.98737 -1.7870836e-08 -3.3266069e-08 4.1194694e-08 -6.1541133e-08 -409.98737 0 133340 -409.98737 -409.98737 -1.5621665e-09 -2.7660449e-09 -1.4444629e-09 -4.7599152e-10 -409.98737 0 Loop time of 0.928333 on 1 procs for 839 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 = -409.980209726 -409.987371048 -409.987371048 Force two-norm initial, final = 1.11406 3.63315e-12 Force max component initial, final = 1.06383 2.3684e-12 Final line search alpha, max atom move = 1 2.3684e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74395 | 0.74395 | 0.74395 | 0.0 | 80.14 Neigh | 0.070657 | 0.070657 | 0.070657 | 0.0 | 7.61 Comm | 0.029682 | 0.029682 | 0.029682 | 0.0 | 3.20 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.11 Other | | 0.08284 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 151 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 : 133340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133340 -410.08593 -410.08593 -416.1522 44.571858 -16.188762 -1276.8397 -410.08593 0 133400 -410.09371 -410.09371 -4.7682009 -6.7156672 5.9305016 -13.519437 -410.09371 0 133500 -410.09381 -410.09381 -2.883337 -0.94764665 -1.3698933 -6.3324709 -410.09381 0 133600 -410.09381 -410.09381 -0.16936454 -0.19589287 0.072708878 -0.38490964 -410.09381 0 133700 -410.09381 -410.09381 -0.098702234 -0.91019879 0.85855293 -0.24446084 -410.09381 0 133800 -410.09381 -410.09381 -0.3639204 -0.22854834 -0.64181129 -0.22140157 -410.09381 0 133900 -410.09381 -410.09381 -0.033992938 -0.05632181 -0.032834262 -0.012822742 -410.09381 0 134000 -410.09381 -410.09381 -0.009996793 0.012098674 -0.03572206 -0.0063669923 -410.09381 0 134100 -410.09381 -410.09381 9.564799e-07 -2.8247528e-05 -2.8177197e-05 5.9294164e-05 -410.09381 0 134128 -410.09381 -410.09381 -8.6536744e-08 -1.3934711e-06 2.9509077e-06 -1.8170468e-06 -410.09381 0 Loop time of 0.954532 on 1 procs for 788 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 = -410.085932284 -410.093809685 -410.093809685 Force two-norm initial, final = 1.14718 3.21443e-09 Force max component initial, final = 1.09349 2.52624e-09 Final line search alpha, max atom move = 1 2.52624e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78866 | 0.78866 | 0.78866 | 0.0 | 82.62 Neigh | 0.043243 | 0.043243 | 0.043243 | 0.0 | 4.53 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.09484 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 134128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134128 -410.19663 -410.19663 -400.34396 25.459943 22.117864 -1248.6097 -410.19663 0 134200 -410.2044 -410.2044 -19.934915 -20.552171 -45.723374 6.4708003 -410.2044 0 134300 -410.2045 -410.2045 -5.4885978 -9.7981657 -0.31833495 -6.3492928 -410.2045 0 134400 -410.2045 -410.2045 -0.10178364 -0.072824009 -0.16495631 -0.067570587 -410.2045 0 134500 -410.2045 -410.2045 0.0066589914 0.0077417339 0.0053060914 0.0069291489 -410.2045 0 134600 -410.2045 -410.2045 -1.1462383e-07 -6.824007e-06 7.5095582e-06 -1.0294227e-06 -410.2045 0 134604 -410.2045 -410.2045 -7.7253663e-08 -3.09578e-07 7.7948064e-08 -1.3104977e-10 -410.2045 0 Loop time of 0.480405 on 1 procs for 476 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 = -410.196626236 -410.204501991 -410.204501991 Force two-norm initial, final = 1.12465 1.74466e-09 Force max component initial, final = 1.06891 4.19074e-10 Final line search alpha, max atom move = 1 4.19074e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36625 | 0.36625 | 0.36625 | 0.0 | 76.24 Neigh | 0.048795 | 0.048795 | 0.048795 | 0.0 | 10.16 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 3.62 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.12 Other | | 0.04728 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 92 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 : 134604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134604 -410.30552 -410.30552 -359.59787 -3.7381798 78.040988 -1153.0964 -410.30552 0 134700 -410.31256 -410.31256 -1.7187936 35.261036 -17.549779 -22.867638 -410.31256 0 134800 -410.31258 -410.31258 1.7676578 3.5158672 -2.6836737 4.4707798 -410.31258 0 134900 -410.31258 -410.31258 1.3014869 1.8238825 2.2557118 -0.17513346 -410.31258 0 134983 -410.31258 -410.31258 -0.0093856777 -0.15253753 0.068127996 0.056252505 -410.31258 0 Loop time of 0.394929 on 1 procs for 379 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 = -410.305523882 -410.312581438 -410.312581438 Force two-norm initial, final = 1.0437 0.000172468 Force max component initial, final = 0.986798 0.000130476 Final line search alpha, max atom move = 1 0.000130476 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 76.07 Neigh | 0.040789 | 0.040789 | 0.040789 | 0.0 | 10.33 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 3.63 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.13 Other | | 0.03882 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 134983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134983 -410.40453 -410.40453 -301.22758 -53.314531 142.48445 -992.85265 -410.40453 0 135000 -410.4095 -410.4095 100.37198 87.883426 84.729688 128.50282 -410.4095 0 135100 -410.41003 -410.41003 -5.9789719 7.1057221 -7.1795032 -17.863135 -410.41003 0 135200 -410.41004 -410.41004 3.0920669 0.87023966 4.1105235 4.2954374 -410.41004 0 135300 -410.41004 -410.41004 0.16329467 0.38568912 0.11165971 -0.0074648133 -410.41004 0 135400 -410.41004 -410.41004 -0.14204292 -0.16928445 0.10844104 -0.36528534 -410.41004 0 135500 -410.41004 -410.41004 -0.000571817 -0.0014165733 0.00020003798 -0.00049891571 -410.41004 0 135600 -410.41004 -410.41004 -6.1645127e-06 -1.0000457e-05 -4.2730009e-06 -4.2200803e-06 -410.41004 0 135700 -410.41004 -410.41004 1.3186942e-08 -7.1883058e-08 -5.7438046e-08 1.6888193e-07 -410.41004 0 135767 -410.41004 -410.41004 3.5653871e-09 1.3011903e-09 3.7539661e-09 5.6410048e-09 -410.41004 0 Loop time of 0.809978 on 1 procs for 784 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 = -410.404527079 -410.4100418 -410.4100418 Force two-norm initial, final = 0.909177 1.43101e-11 Force max component initial, final = 0.849412 4.8272e-12 Final line search alpha, max atom move = 1 4.8272e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65826 | 0.65826 | 0.65826 | 0.0 | 81.27 Neigh | 0.034835 | 0.034835 | 0.034835 | 0.0 | 4.30 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 3.15 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.12 Other | | 0.09019 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 70 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 : 135767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135767 -410.48553 -410.48553 -230.17272 -121.6362 206.91641 -775.79836 -410.48553 0 135800 -410.48886 -410.48886 6.1071266 67.893516 -69.479754 19.907618 -410.48886 0 135900 -410.48908 -410.48908 -13.723486 -4.3123332 -23.912198 -12.945926 -410.48908 0 136000 -410.48908 -410.48908 1.2660203 2.13475 -0.05107222 1.7143831 -410.48908 0 136100 -410.48908 -410.48908 1.3102198 2.9568457 -1.3006255 2.2744392 -410.48908 0 136200 -410.48908 -410.48908 0.059014609 0.17668074 -0.12303276 0.12339585 -410.48908 0 136300 -410.48908 -410.48908 0.020905913 0.021824448 0.017803925 0.023089366 -410.48908 0 136400 -410.48908 -410.48908 0.0078387738 0.0080925023 0.0095538586 0.0058699604 -410.48908 0 136500 -410.48908 -410.48908 -4.3417293e-05 1.2389037e-05 3.0313579e-05 -0.0001729545 -410.48908 0 136600 -410.48908 -410.48908 2.8778804e-08 6.4166702e-07 -6.8064964e-07 1.2531903e-07 -410.48908 0 136644 -410.48908 -410.48908 -1.2436221e-08 -4.2339909e-08 -4.9131324e-08 5.4162569e-08 -410.48908 0 Loop time of 0.913266 on 1 procs for 877 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 = -410.48552763 -410.48908212 -410.48908212 Force two-norm initial, final = 0.734817 7.2487e-11 Force max component initial, final = 0.663557 4.63363e-11 Final line search alpha, max atom move = 1 4.63363e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70942 | 0.70942 | 0.70942 | 0.0 | 77.68 Neigh | 0.085425 | 0.085425 | 0.085425 | 0.0 | 9.35 Comm | 0.028518 | 0.028518 | 0.028518 | 0.0 | 3.12 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.11 Other | | 0.08868 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 136644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136644 -410.54203 -410.54203 -150.20102 -199.53555 265.16275 -516.23026 -410.54203 0 136700 -410.54367 -410.54367 -0.084130797 -33.315865 9.373288 23.690185 -410.54367 0 136800 -410.54372 -410.54372 -0.96365671 -7.155011 1.4935982 2.7704427 -410.54372 0 136900 -410.54372 -410.54372 -1.6016414 -2.4447691 0.87325264 -3.2334077 -410.54372 0 137000 -410.54372 -410.54372 -0.17180514 -1.9546273 4.6647779 -3.225566 -410.54372 0 137100 -410.54372 -410.54372 -0.012687861 0.060803028 -0.026695391 -0.072171218 -410.54372 0 137200 -410.54372 -410.54372 -9.5645748e-05 0.00037334718 -1.5394346e-05 -0.00064489008 -410.54372 0 137300 -410.54372 -410.54372 -0.00013051466 -0.00015752272 -6.8360696e-05 -0.00016566056 -410.54372 0 137400 -410.54372 -410.54372 9.3171421e-08 -5.6600948e-06 2.7127102e-06 3.2268989e-06 -410.54372 0 137451 -410.54372 -410.54372 -3.7920816e-08 -7.1788114e-08 -3.0435983e-08 -1.1538351e-08 -410.54372 0 Loop time of 0.748823 on 1 procs for 807 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 = -410.542028618 -410.543723031 -410.543723031 Force two-norm initial, final = 0.550421 7.07831e-11 Force max component initial, final = 0.441464 6.13895e-11 Final line search alpha, max atom move = 1 6.13895e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59686 | 0.59686 | 0.59686 | 0.0 | 79.71 Neigh | 0.047 | 0.047 | 0.047 | 0.0 | 6.28 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.53 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.12 Other | | 0.0775 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 137451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137451 -410.57086 -410.57086 -68.759635 -274.64792 311.09523 -242.72621 -410.57086 0 137500 -410.57132 -410.57132 -5.2118277 -13.583657 14.312337 -16.364163 -410.57132 0 137600 -410.57133 -410.57133 3.4964398 5.6780038 1.7728256 3.03849 -410.57133 0 137700 -410.57133 -410.57133 1.6683478 2.1529344 1.173453 1.6786558 -410.57133 0 137800 -410.57133 -410.57133 0.68047638 0.30137051 0.83347053 0.90658811 -410.57133 0 137900 -410.57133 -410.57133 0.0027513157 -0.00027380045 -0.042583363 0.05111111 -410.57133 0 138000 -410.57133 -410.57133 -0.043400291 -0.041162245 -0.074651632 -0.014386996 -410.57133 0 138100 -410.57133 -410.57133 -0.0098494621 -0.012434402 -0.0050544105 -0.012059574 -410.57133 0 138200 -410.57133 -410.57133 -0.0011935201 0.0012338248 0.006344656 -0.011159041 -410.57133 0 138300 -410.57133 -410.57133 -1.7688345e-07 -3.5579443e-07 -2.1388085e-07 3.9024942e-08 -410.57133 0 138365 -410.57133 -410.57133 -3.3413981e-09 -9.3869826e-10 -2.8990583e-09 -6.1864378e-09 -410.57133 0 Loop time of 0.860341 on 1 procs for 914 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 = -410.570855606 -410.571331297 -410.571331297 Force two-norm initial, final = 0.419714 7.71109e-12 Force max component initial, final = 0.266009 5.29026e-12 Final line search alpha, max atom move = 1 5.29026e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71387 | 0.71387 | 0.71387 | 0.0 | 82.97 Neigh | 0.023856 | 0.023856 | 0.023856 | 0.0 | 2.77 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 3.37 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.13 Other | | 0.09227 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 138365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138365 -410.57317 -410.57317 3.2793859 -335.50774 340.1679 5.1780033 -410.57317 0 138400 -410.57328 -410.57328 -2.5653284 -1.0563447 -5.1050648 -1.5345758 -410.57328 0 138500 -410.57328 -410.57328 0.36067023 0.52306168 0.41074605 0.14820297 -410.57328 0 138600 -410.57328 -410.57328 -0.0023632481 0.00085296514 -0.0037112628 -0.0042314467 -410.57328 0 138700 -410.57328 -410.57328 -0.00049641868 -0.00048220813 -0.0005753582 -0.0004316897 -410.57328 0 138800 -410.57328 -410.57328 -3.8722194e-07 -2.8073073e-07 -2.5254169e-07 -6.2839341e-07 -410.57328 0 138829 -410.57328 -410.57328 2.8372093e-08 1.8351397e-08 2.7646598e-08 3.9118284e-08 -410.57328 0 Loop time of 0.414469 on 1 procs for 464 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 = -410.573173752 -410.5732774 -410.5732774 Force two-norm initial, final = 0.409036 5.35236e-11 Force max component initial, final = 0.290854 3.34473e-11 Final line search alpha, max atom move = 1 3.34473e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35335 | 0.35335 | 0.35335 | 0.0 | 85.25 Neigh | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.49 Comm | 0.013499 | 0.013499 | 0.013499 | 0.0 | 3.26 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.13 Other | | 0.04495 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 138829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138829 -410.54726 -410.54726 66.879125 8.5465604 -44.517728 236.60854 -410.54726 0 138900 -410.54761 -410.54761 -5.8904673 -7.9304373 -2.601558 -7.1394065 -410.54761 0 139000 -410.54761 -410.54761 0.17844159 0.92301074 -0.098126138 -0.28955983 -410.54761 0 139100 -410.54761 -410.54761 -0.73366685 -0.90806962 -1.1344627 -0.15846827 -410.54761 0 139200 -410.54761 -410.54761 0.0015054572 0.010895645 -0.0055883748 -0.0007908985 -410.54761 0 139300 -410.54761 -410.54761 1.5470712e-07 -4.7559421e-06 -3.5990394e-06 8.8191028e-06 -410.54761 0 139400 -410.54761 -410.54761 1.0270015e-07 4.7947399e-08 4.3171439e-08 2.1698161e-07 -410.54761 0 139462 -410.54761 -410.54761 2.4617993e-08 4.5613132e-08 1.555158e-08 1.2689267e-08 -410.54761 0 Loop time of 0.60247 on 1 procs for 633 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 = -410.547256084 -410.54760912 -410.54760912 Force two-norm initial, final = 0.220725 6.43531e-11 Force max component initial, final = 0.202308 3.90031e-11 Final line search alpha, max atom move = 1 3.90031e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48153 | 0.48153 | 0.48153 | 0.0 | 79.93 Neigh | 0.014331 | 0.014331 | 0.014331 | 0.0 | 2.38 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 3.23 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.08631 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 139462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139462 -410.52325 -410.52325 75.028029 -363.62691 331.48469 257.22631 -410.52325 0 139500 -410.52369 -410.52369 -2.8839665 2.3010249 -2.4234765 -8.5294479 -410.52369 0 139600 -410.5237 -410.5237 -1.0535615 -0.84755463 -1.4850828 -0.82804699 -410.5237 0 139700 -410.5237 -410.5237 -0.044286528 -0.12436327 -0.01942788 0.010931562 -410.5237 0 139800 -410.5237 -410.5237 -0.11702975 -0.066307837 0.1214977 -0.40627911 -410.5237 0 139900 -410.5237 -410.5237 0.005618043 0.015481074 0.00052739523 0.00084565987 -410.5237 0 140000 -410.5237 -410.5237 -6.0317171e-05 -0.00010560152 -9.100259e-06 -6.6249733e-05 -410.5237 0 140100 -410.5237 -410.5237 2.6564805e-08 -2.0326108e-07 1.6926259e-07 1.136929e-07 -410.5237 0 140179 -410.5237 -410.5237 4.1162598e-09 7.5160067e-09 3.8873616e-09 9.4541128e-10 -410.5237 0 Loop time of 0.591591 on 1 procs for 717 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 = -410.523248445 -410.523704043 -410.523704043 Force two-norm initial, final = 0.481493 1.00642e-11 Force max component initial, final = 0.310927 6.42915e-12 Final line search alpha, max atom move = 1 6.42915e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 83.35 Neigh | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.38 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 3.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.12 Other | | 0.05935 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 140179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140179 -410.4854 -410.4854 108.07892 -370.45392 320.25639 374.43428 -410.4854 0 140200 -410.48621 -410.48621 -0.66250081 -2.9074367 -2.0669701 2.9869044 -410.48621 0 140300 -410.48627 -410.48627 2.4354484 9.2345331 1.7535513 -3.681739 -410.48627 0 140400 -410.48627 -410.48627 -1.577517 -2.5111871 -2.5482824 0.32691853 -410.48627 0 140500 -410.48627 -410.48627 -0.9528875 -0.14424138 -2.0704693 -0.64395177 -410.48627 0 140600 -410.48627 -410.48627 -0.0057794618 0.059627329 -0.26934322 0.1923775 -410.48627 0 140700 -410.48627 -410.48627 -0.0016680039 0.0069500839 0.010693974 -0.02264807 -410.48627 0 140800 -410.48627 -410.48627 3.7307506e-05 4.4065612e-05 -0.00024373501 0.00031159191 -410.48627 0 140900 -410.48627 -410.48627 1.1309357e-07 -5.5967474e-06 4.6705104e-06 1.2655178e-06 -410.48627 0 141000 -410.48627 -410.48627 1.0374352e-07 2.0317057e-08 1.4349007e-07 1.4742345e-07 -410.48627 0 141078 -410.48627 -410.48627 3.1398838e-10 6.0268827e-10 6.7100858e-09 -6.3708089e-09 -410.48627 0 Loop time of 0.716155 on 1 procs for 899 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 = -410.485403471 -410.486274247 -410.486274247 Force two-norm initial, final = 0.540485 8.8036e-12 Force max component initial, final = 0.320185 5.73708e-12 Final line search alpha, max atom move = 1 5.73708e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6046 | 0.6046 | 0.6046 | 0.0 | 84.42 Neigh | 0.01709 | 0.01709 | 0.01709 | 0.0 | 2.39 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 3.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.13 Other | | 0.07044 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 141078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141078 -410.44095 -410.44095 131.09705 -336.1947 292.34617 437.13969 -410.44095 0 141100 -410.44199 -410.44199 63.050325 50.258227 102.3685 36.524245 -410.44199 0 141200 -410.44206 -410.44206 1.0058946 1.5522914 1.5074322 -0.042039698 -410.44206 0 141300 -410.44206 -410.44206 -0.0083594183 -0.026391036 -0.057104396 0.058417177 -410.44206 0 141400 -410.44206 -410.44206 -0.042036826 -0.018312469 -0.010348337 -0.097449672 -410.44206 0 141500 -410.44206 -410.44206 -1.3694093e-05 -8.4387554e-05 -5.3952646e-05 9.725792e-05 -410.44206 0 141600 -410.44206 -410.44206 -1.5675831e-08 -4.0244842e-08 -1.1584e-07 1.0905735e-07 -410.44206 0 141653 -410.44206 -410.44206 9.5311769e-09 -1.6380153e-09 1.5888266e-08 1.434328e-08 -410.44206 0 Loop time of 0.449134 on 1 procs for 575 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 = -410.440945188 -410.442059599 -410.442059599 Force two-norm initial, final = 0.551415 2.88738e-11 Force max component initial, final = 0.373833 1.35862e-11 Final line search alpha, max atom move = 1 1.35862e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37305 | 0.37305 | 0.37305 | 0.0 | 83.06 Neigh | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.56 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.33 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.04447 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 141653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141653 -410.39599 -410.39599 153.59329 -250.40482 252.93871 458.24598 -410.39599 0 141700 -410.3971 -410.3971 -16.636926 -33.39394 -37.648606 21.131769 -410.3971 0 141800 -410.39713 -410.39713 2.7373372 4.0669895 1.3526691 2.7923528 -410.39713 0 141900 -410.39713 -410.39713 0.2207699 0.22892797 0.053705922 0.37967579 -410.39713 0 142000 -410.39713 -410.39713 0.24463511 0.49823816 -0.26666733 0.50233448 -410.39713 0 142100 -410.39713 -410.39713 -8.4759879e-05 -0.00015436402 -0.00045159186 0.00035167625 -410.39713 0 142200 -410.39713 -410.39713 -1.9383725e-07 -8.3832357e-09 9.494766e-07 -1.5226051e-06 -410.39713 0 142300 -410.39713 -410.39713 -9.5720934e-08 -4.9804174e-08 -1.1945267e-07 -1.1790596e-07 -410.39713 0 142378 -410.39713 -410.39713 1.8459141e-08 -1.4083604e-09 4.2897402e-08 1.3888381e-08 -410.39713 0 Loop time of 0.628868 on 1 procs for 725 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 = -410.395993749 -410.397128505 -410.397128505 Force two-norm initial, final = 0.515725 3.88189e-11 Force max component initial, final = 0.391919 3.66881e-11 Final line search alpha, max atom move = 1 3.66881e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53563 | 0.53563 | 0.53563 | 0.0 | 85.17 Neigh | 0.018636 | 0.018636 | 0.018636 | 0.0 | 2.96 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 2.95 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.05524 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 142378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142378 -410.35534 -410.35534 175.32446 -123.09262 207.0424 442.0236 -410.35534 0 142400 -410.35623 -410.35623 16.194456 24.482974 -0.22673482 24.327129 -410.35623 0 142500 -410.35631 -410.35631 5.5909285 13.654061 -0.82636744 3.9450923 -410.35631 0 142600 -410.35631 -410.35631 1.7185785 -0.67755011 1.9478347 3.885451 -410.35631 0 142700 -410.35631 -410.35631 0.78045578 0.77168953 1.8696438 -0.29996594 -410.35631 0 142800 -410.35631 -410.35631 0.60181614 0.59746576 0.20323841 1.0047442 -410.35631 0 142900 -410.35631 -410.35631 -0.011856786 0.0051402807 -0.032599039 -0.0081116004 -410.35631 0 142959 -410.35631 -410.35631 0.013674077 0.014997457 0.01983341 0.0061913644 -410.35631 0 Loop time of 0.463918 on 1 procs for 581 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 = -410.355339522 -410.356312035 -410.356312035 Force two-norm initial, final = 0.449543 2.49045e-05 Force max component initial, final = 0.378087 1.69658e-05 Final line search alpha, max atom move = 1 1.69658e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38888 | 0.38888 | 0.38888 | 0.0 | 83.83 Neigh | 0.016734 | 0.016734 | 0.016734 | 0.0 | 3.61 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 3.17 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04295 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 142959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142959 -410.32241 -410.32241 182.34896 3.5570028 156.85099 386.63889 -410.32241 0 143000 -410.32307 -410.32307 12.389404 18.308189 56.187668 -37.327644 -410.32307 0 143100 -410.3231 -410.3231 -2.911232 -4.6232637 0.10688395 -4.2173162 -410.3231 0 143200 -410.3231 -410.3231 0.21692361 0.18854847 0.21702796 0.24519441 -410.3231 0 143300 -410.3231 -410.3231 0.013559076 0.088002705 -0.040323636 -0.0070018406 -410.3231 0 143400 -410.3231 -410.3231 0.00022195448 0.00024437713 0.00017684889 0.00024463742 -410.3231 0 143488 -410.3231 -410.3231 -4.2175812e-08 -4.659366e-08 -4.4893953e-08 -3.5039823e-08 -410.3231 0 Loop time of 0.468821 on 1 procs for 529 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 = -410.322410321 -410.323099293 -410.323099293 Force two-norm initial, final = 0.372611 6.90224e-11 Force max component initial, final = 0.330756 3.98657e-11 Final line search alpha, max atom move = 1 3.98657e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3748 | 0.3748 | 0.3748 | 0.0 | 79.95 Neigh | 0.027761 | 0.027761 | 0.027761 | 0.0 | 5.92 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 4.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.12 Other | | 0.04404 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 44 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 : 143488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143488 -410.29958 -410.29958 155.24933 73.425734 101.14705 291.17521 -410.29958 0 143500 -410.29987 -410.29987 -12.409775 -7.4439702 -10.759552 -19.025804 -410.29987 0 143600 -410.29994 -410.29994 -0.086486564 0.56507439 -0.18242558 -0.6421085 -410.29994 0 143700 -410.29994 -410.29994 0.024796546 0.018194307 0.036760406 0.019434925 -410.29994 0 143754 -410.29994 -410.29994 0.0036197059 0.0045512083 0.0026067075 0.0037012019 -410.29994 0 Loop time of 0.206091 on 1 procs for 266 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 = -410.299583705 -410.299940904 -410.299940904 Force two-norm initial, final = 0.281112 7.08524e-06 Force max component initial, final = 0.249124 3.89428e-06 Final line search alpha, max atom move = 1 3.89428e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17087 | 0.17087 | 0.17087 | 0.0 | 82.91 Neigh | 0.0087729 | 0.0087729 | 0.0087729 | 0.0 | 4.26 Comm | 0.0068467 | 0.0068467 | 0.0068467 | 0.0 | 3.32 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.12 Other | | 0.01931 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 143754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143754 -410.28832 -410.28832 87.660068 60.79502 38.766528 163.41866 -410.28832 0 143800 -410.28841 -410.28841 13.003821 3.0975739 18.458383 17.455507 -410.28841 0 143900 -410.28841 -410.28841 0.35027031 0.42498355 0.22141392 0.40441348 -410.28841 0 144000 -410.28841 -410.28841 -0.073624793 -0.11652835 -0.067054936 -0.037291092 -410.28841 0 144100 -410.28841 -410.28841 -0.0018009483 -0.0036147686 -0.0013032383 -0.00048483811 -410.28841 0 144200 -410.28841 -410.28841 -9.2961006e-08 -3.9441515e-08 -1.5763413e-07 -8.1807369e-08 -410.28841 0 144256 -410.28841 -410.28841 1.3096116e-08 2.4036391e-08 4.393367e-09 1.0858589e-08 -410.28841 0 Loop time of 0.402196 on 1 procs for 502 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 = -410.288321728 -410.288413514 -410.288413514 Force two-norm initial, final = 0.156646 2.54015e-11 Force max component initial, final = 0.139835 2.05683e-11 Final line search alpha, max atom move = 1 2.05683e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33786 | 0.33786 | 0.33786 | 0.0 | 84.00 Neigh | 0.011239 | 0.011239 | 0.011239 | 0.0 | 2.79 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.28 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.03926 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 144256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144256 -410.28895 -410.28895 -2.9960024 -0.92645124 -26.680609 18.619053 -410.28895 0 144300 -410.28897 -410.28897 0.52073754 0.93268824 0.11174178 0.51778259 -410.28897 0 144400 -410.28897 -410.28897 0.0092677108 0.46564615 -0.11344611 -0.32439691 -410.28897 0 144500 -410.28897 -410.28897 0.020915273 0.042201601 -0.071695564 0.092239781 -410.28897 0 144600 -410.28897 -410.28897 -0.290769 -0.30293378 -0.43658741 -0.13278582 -410.28897 0 144700 -410.28897 -410.28897 0.110697 0.14147635 0.10163956 0.088975079 -410.28897 0 144752 -410.28897 -410.28897 0.00018131274 0.0010646069 0.00045645813 -0.00097712685 -410.28897 0 Loop time of 0.439956 on 1 procs for 496 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 = -410.288949252 -410.288966565 -410.288966565 Force two-norm initial, final = 0.0340848 2.33062e-06 Force max component initial, final = 0.0228316 9.11024e-07 Final line search alpha, max atom move = 1 9.11024e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37664 | 0.37664 | 0.37664 | 0.0 | 85.61 Neigh | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.43 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 2.69 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.11 Other | | 0.04903 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 144752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144752 -410.30065 -410.30065 -83.978167 -38.812669 -87.596532 -125.5253 -410.30065 0 144800 -410.30081 -410.30081 -1.0429284 0.86871079 -4.7934785 0.7959825 -410.30081 0 144900 -410.30081 -410.30081 0.41724818 -0.036222541 0.49111164 0.79685545 -410.30081 0 145000 -410.30081 -410.30081 0.31319391 0.56792428 0.57241931 -0.20076186 -410.30081 0 145100 -410.30081 -410.30081 0.27157762 0.62790115 0.38655997 -0.19972825 -410.30081 0 145200 -410.30081 -410.30081 0.00050374704 0.0039900272 0.0022516927 -0.0047304788 -410.30081 0 145300 -410.30081 -410.30081 1.5187887e-05 6.1998665e-05 -8.7801932e-05 7.1366928e-05 -410.30081 0 145315 -410.30081 -410.30081 -3.5458205e-07 5.7146218e-06 -4.9563806e-06 -1.8219874e-06 -410.30081 0 Loop time of 0.817079 on 1 procs for 563 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 = -410.300646534 -410.300814069 -410.300814069 Force two-norm initial, final = 0.146962 1.10141e-08 Force max component initial, final = 0.107417 4.88996e-09 Final line search alpha, max atom move = 1 4.88996e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7324 | 0.7324 | 0.7324 | 0.0 | 89.64 Neigh | 0.0060422 | 0.0060422 | 0.0060422 | 0.0 | 0.74 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 1.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.06362 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 145315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145315 -410.32195 -410.32195 -134.95808 -6.52154 -140.55733 -257.79536 -410.32195 0 145400 -410.32241 -410.32241 -4.8181366 13.722528 -24.421713 -3.7552253 -410.32241 0 145500 -410.32242 -410.32242 0.31489928 1.4274466 -0.31289774 -0.16985101 -410.32242 0 145600 -410.32242 -410.32242 0.011077629 0.018492811 0.0041794476 0.010560629 -410.32242 0 145700 -410.32242 -410.32242 0.00013337588 0.0012148406 -0.00099045364 0.00017574069 -410.32242 0 145800 -410.32242 -410.32242 1.2008512e-07 -1.5126044e-06 -1.6289646e-06 3.5018244e-06 -410.32242 0 145900 -410.32242 -410.32242 9.0701193e-09 -2.6978251e-10 -7.3865591e-08 1.0134573e-07 -410.32242 0 145935 -410.32242 -410.32242 -7.301309e-09 -1.4429516e-08 -2.7618706e-09 -4.7125404e-09 -410.32242 0 Loop time of 0.764127 on 1 procs for 620 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 = -410.321947602 -410.322419494 -410.322419494 Force two-norm initial, final = 0.267404 1.45565e-11 Force max component initial, final = 0.22059 1.23455e-11 Final line search alpha, max atom move = 1 1.23455e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62314 | 0.62314 | 0.62314 | 0.0 | 81.55 Neigh | 0.02145 | 0.02145 | 0.02145 | 0.0 | 2.81 Comm | 0.018447 | 0.018447 | 0.018447 | 0.0 | 2.41 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.1003 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 145935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145935 -410.3512 -410.3512 -160.65644 80.03526 -188.18713 -373.81744 -410.3512 0 146000 -410.35201 -410.35201 14.765624 -11.82603 20.316349 35.806554 -410.35201 0 146100 -410.35204 -410.35204 1.8330727 1.1111117 1.7653589 2.6227476 -410.35204 0 146200 -410.35205 -410.35205 -0.50984503 1.0952415 -2.0302143 -0.59456236 -410.35205 0 146300 -410.35205 -410.35205 0.19339625 0.19198575 0.1720686 0.21613439 -410.35205 0 146400 -410.35205 -410.35205 0.021254324 0.020090073 0.011268012 0.032404888 -410.35205 0 146500 -410.35205 -410.35205 0.00022150084 0.00080368552 0.0011574701 -0.0012966531 -410.35205 0 146600 -410.35205 -410.35205 -4.0467363e-06 -3.2780582e-06 -3.6265961e-06 -5.2355546e-06 -410.35205 0 146700 -410.35205 -410.35205 2.1550786e-06 2.3427771e-06 2.0990242e-06 2.0234345e-06 -410.35205 0 146800 -410.35205 -410.35205 2.2204415e-08 1.4793313e-08 2.1644704e-10 5.1603484e-08 -410.35205 0 146803 -410.35205 -410.35205 3.4203715e-09 3.8428373e-09 4.3245607e-09 2.0937165e-09 -410.35205 0 Loop time of 0.911022 on 1 procs for 868 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 = -410.351199974 -410.352045728 -410.352045728 Force two-norm initial, final = 0.38272 6.67137e-12 Force max component initial, final = 0.319833 3.69973e-12 Final line search alpha, max atom move = 1 3.69973e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74941 | 0.74941 | 0.74941 | 0.0 | 82.26 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 3.89 Comm | 0.038098 | 0.038098 | 0.038098 | 0.0 | 4.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.11 Other | | 0.08692 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 146803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146803 -410.38637 -410.38637 -173.5706 175.18701 -233.34105 -462.55777 -410.38637 0 146900 -410.38755 -410.38755 -2.6848346 0.19105288 -2.8060625 -5.4394943 -410.38755 0 147000 -410.38756 -410.38756 0.87421631 1.2067275 0.40294022 1.0129812 -410.38756 0 147100 -410.38756 -410.38756 0.0084651935 0.0049869112 0.0078541545 0.012554515 -410.38756 0 147200 -410.38756 -410.38756 0.00053843469 0.00052492079 0.00055546408 0.0005349192 -410.38756 0 147300 -410.38756 -410.38756 -5.1072288e-09 -8.3205726e-10 2.1919727e-10 -1.4708826e-08 -410.38756 0 147386 -410.38756 -410.38756 -2.9653637e-09 -3.0443272e-09 -1.0790858e-08 4.9390937e-09 -410.38756 0 Loop time of 0.9887 on 1 procs for 583 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 = -410.386369689 -410.387561988 -410.387561988 Force two-norm initial, final = 0.486251 1.08144e-11 Force max component initial, final = 0.395705 9.23071e-12 Final line search alpha, max atom move = 1 9.23071e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8164 | 0.8164 | 0.8164 | 0.0 | 82.57 Neigh | 0.022046 | 0.022046 | 0.022046 | 0.0 | 2.23 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 1.67 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.032933 | 0.032933 | 0.032933 | 0.0 | 3.33 Other | | 0.1007 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 147386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147386 -410.42425 -410.42425 -174.73939 249.98932 -274.68331 -499.52417 -410.42425 0 147400 -410.42539 -410.42539 214.85879 236.34835 173.68043 234.54759 -410.42539 0 147500 -410.42559 -410.42559 -2.2613047 3.0067903 -9.6598146 -0.13088986 -410.42559 0 147600 -410.42559 -410.42559 1.022304 0.41809893 1.7046101 0.94420298 -410.42559 0 147700 -410.42559 -410.42559 0.24037439 0.14272593 0.35514939 0.22324785 -410.42559 0 147800 -410.42559 -410.42559 0.0052761134 -0.21657115 0.0010193019 0.23138019 -410.42559 0 147900 -410.42559 -410.42559 -0.0039230213 -0.0055554998 -0.013563878 0.0073503137 -410.42559 0 148000 -410.42559 -410.42559 -5.0954899e-05 -5.4267041e-05 -0.00031114918 0.00021255152 -410.42559 0 148100 -410.42559 -410.42559 0.00024850717 0.00026473699 0.00023184018 0.00024894434 -410.42559 0 148200 -410.42559 -410.42559 1.1559351e-08 -1.2450081e-07 1.1199045e-07 4.7188409e-08 -410.42559 0 148269 -410.42559 -410.42559 -1.0565122e-08 -1.6951476e-09 -2.1334591e-08 -8.665626e-09 -410.42559 0 Loop time of 1.41355 on 1 procs for 883 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 = -410.42424829 -410.425594414 -410.425594414 Force two-norm initial, final = 0.549605 2.12331e-11 Force max component initial, final = 0.427265 1.8248e-11 Final line search alpha, max atom move = 1 1.8248e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 87.07 Neigh | 0.037339 | 0.037339 | 0.037339 | 0.0 | 2.64 Comm | 0.035157 | 0.035157 | 0.035157 | 0.0 | 2.49 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1093 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 46 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 : 148269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148269 -410.45972 -410.45972 -153.75678 301.93385 -307.03241 -456.17177 -410.45972 0 148300 -410.46079 -410.46079 -11.012587 4.3698325 -32.111186 -5.2964063 -410.46079 0 148400 -410.46086 -410.46086 0.93061405 -1.6342848 5.7143774 -1.2882504 -410.46086 0 148500 -410.46086 -410.46086 1.0371353 3.148402 -0.10502694 0.068030842 -410.46086 0 148600 -410.46086 -410.46086 0.62218091 0.78417507 1.6225269 -0.54015923 -410.46086 0 148700 -410.46086 -410.46086 0.10978583 0.11671673 0.099241568 0.11339919 -410.46086 0 148800 -410.46086 -410.46086 0.096437533 0.097077327 0.14391683 0.048318441 -410.46086 0 148863 -410.46086 -410.46086 -0.018011257 0.023845088 -0.031048286 -0.046830574 -410.46086 0 Loop time of 0.904128 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 = -410.459715301 -410.460856939 -410.460856939 Force two-norm initial, final = 0.550353 5.35225e-05 Force max component initial, final = 0.390123 4.00547e-05 Final line search alpha, max atom move = 1 4.00547e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77658 | 0.77658 | 0.77658 | 0.0 | 85.89 Neigh | 0.017732 | 0.017732 | 0.017732 | 0.0 | 1.96 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 4.72 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.01281 | 0.01281 | 0.01281 | 0.0 | 1.42 Other | | 0.05422 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 148863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148863 -410.48572 -410.48572 -101.52712 335.47704 -324.59087 -315.46753 -410.48572 0 148900 -410.48629 -410.48629 -2.5588435 -2.9258988 -10.449735 5.6991035 -410.48629 0 149000 -410.48633 -410.48633 0.75651077 1.6607613 1.2278855 -0.61911446 -410.48633 0 149100 -410.48633 -410.48633 1.0942257 1.2708129 0.71891569 1.2929487 -410.48633 0 149200 -410.48633 -410.48633 -0.25873449 -0.67492356 -0.25458105 0.15330115 -410.48633 0 149300 -410.48633 -410.48633 -0.0011782146 0.01393065 0.021174463 -0.038639757 -410.48633 0 149400 -410.48633 -410.48633 -0.00031260392 -0.00014973221 -0.000265428 -0.00052265154 -410.48633 0 149500 -410.48633 -410.48633 -0.00010059522 -9.5431708e-05 -8.4313566e-05 -0.00012204039 -410.48633 0 149600 -410.48633 -410.48633 -2.4383823e-06 -1.8601455e-06 -2.1559063e-06 -3.2990952e-06 -410.48633 0 149700 -410.48633 -410.48633 1.0445986e-08 6.830653e-09 1.3615453e-08 1.0891852e-08 -410.48633 0 149708 -410.48633 -410.48633 -1.5080725e-09 5.171202e-11 -2.8317525e-09 -1.744177e-09 -410.48633 0 Loop time of 1.34781 on 1 procs for 845 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 = -410.485715492 -410.486333601 -410.486333601 Force two-norm initial, final = 0.489571 4.23467e-12 Force max component initial, final = 0.286864 2.42176e-12 Final line search alpha, max atom move = 1 2.42176e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 82.91 Neigh | 0.044359 | 0.044359 | 0.044359 | 0.0 | 3.29 Comm | 0.034803 | 0.034803 | 0.034803 | 0.0 | 2.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.020918 | 0.020918 | 0.020918 | 0.0 | 1.55 Other | | 0.1301 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 149708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149708 -410.49441 -410.49441 -18.985186 345.9396 -322.79235 -80.102807 -410.49441 0 149800 -410.49456 -410.49456 -0.95487429 -2.0915629 1.0715872 -1.8446472 -410.49456 0 149900 -410.49456 -410.49456 0.55719985 1.7350559 0.072363882 -0.13582021 -410.49456 0 150000 -410.49456 -410.49456 0.080091657 0.13572593 0.18359701 -0.079047974 -410.49456 0 150100 -410.49456 -410.49456 -0.0029863951 -0.0029556409 -0.0096221669 0.0036186224 -410.49456 0 150200 -410.49456 -410.49456 -2.5109562e-06 1.0019932e-05 -1.5838174e-05 -1.7146262e-06 -410.49456 0 150300 -410.49456 -410.49456 -4.780364e-06 -3.0666359e-06 -6.3313199e-06 -4.943136e-06 -410.49456 0 150400 -410.49456 -410.49456 -1.0156344e-08 -2.6045004e-08 1.1410323e-08 -1.583435e-08 -410.49456 0 150428 -410.49456 -410.49456 1.0929474e-08 2.2593293e-08 -8.1536553e-09 1.8348784e-08 -410.49456 0 Loop time of 0.557097 on 1 procs for 720 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 = -410.494406112 -410.494562306 -410.494562306 Force two-norm initial, final = 0.411594 2.59309e-11 Force max component initial, final = 0.295784 1.93114e-11 Final line search alpha, max atom move = 1 1.93114e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47634 | 0.47634 | 0.47634 | 0.0 | 85.50 Neigh | 0.0071011 | 0.0071011 | 0.0071011 | 0.0 | 1.27 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.23 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Other | | 0.05483 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 150428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150428 -410.47937 -410.47937 84.34214 326.45379 -299.69633 226.26896 -410.47937 0 150500 -410.47971 -410.47971 7.930136 -2.3822286 3.980627 22.192009 -410.47971 0 150600 -410.47972 -410.47972 4.9083746 4.500149 7.4699033 2.7550717 -410.47972 0 150700 -410.47972 -410.47972 -0.41397466 -1.3764969 -0.15281188 0.28738477 -410.47972 0 150800 -410.47972 -410.47972 0.0054099222 0.029817022 -0.0042921082 -0.0092951469 -410.47972 0 150900 -410.47972 -410.47972 -0.016823528 -0.083095009 0.043663765 -0.011039339 -410.47972 0 151000 -410.47972 -410.47972 -0.014363612 -0.015702944 -0.014767697 -0.012620195 -410.47972 0 151100 -410.47972 -410.47972 -0.00018555514 -0.0040196503 0.00042831147 0.0030346734 -410.47972 0 151200 -410.47972 -410.47972 0.00018696238 0.00019875067 0.00017321885 0.00018891762 -410.47972 0 151300 -410.47972 -410.47972 4.5593333e-08 3.9959881e-08 -1.960077e-08 1.1642089e-07 -410.47972 0 151304 -410.47972 -410.47972 2.349818e-08 -3.1004245e-08 1.9738289e-08 8.1760497e-08 -410.47972 0 Loop time of 1.32424 on 1 procs for 876 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 = -410.479370317 -410.47971718 -410.47971718 Force two-norm initial, final = 0.430093 7.68494e-11 Force max component initial, final = 0.279118 6.99018e-11 Final line search alpha, max atom move = 1 6.99018e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 86.85 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 1.20 Comm | 0.051178 | 0.051178 | 0.051178 | 0.0 | 3.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1061 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 36 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 : 151304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151304 -410.43803 -410.43803 193.41802 276.81196 -255.62455 559.06667 -410.43803 0 151400 -410.43959 -410.43959 0.38538548 0.67520465 -0.96889445 1.4498462 -410.43959 0 151500 -410.4396 -410.4396 0.040316599 -0.15865668 -0.065285536 0.34489201 -410.4396 0 151600 -410.4396 -410.4396 0.039867362 0.054959353 0.018515972 0.04612676 -410.4396 0 151700 -410.4396 -410.4396 -0.06245141 -0.055532002 -0.058835789 -0.072986438 -410.4396 0 151800 -410.4396 -410.4396 1.3253501e-05 1.6343199e-05 9.1161889e-06 1.4301116e-05 -410.4396 0 151900 -410.4396 -410.4396 -7.7630032e-09 -2.5912206e-08 -1.8181842e-08 2.0805038e-08 -410.4396 0 151921 -410.4396 -410.4396 -1.2091924e-09 -2.2371572e-09 2.7129757e-09 -4.1033955e-09 -410.4396 0 Loop time of 0.952329 on 1 procs for 617 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 = -410.438027597 -410.439598695 -410.439598695 Force two-norm initial, final = 0.596268 9.20551e-12 Force max component initial, final = 0.478035 3.50818e-12 Final line search alpha, max atom move = 1 3.50818e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74036 | 0.74036 | 0.74036 | 0.0 | 77.74 Neigh | 0.037424 | 0.037424 | 0.037424 | 0.0 | 3.93 Comm | 0.048539 | 0.048539 | 0.048539 | 0.0 | 5.10 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.1253 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 151921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151921 -410.37266 -410.37266 287.77013 201.54692 -196.90075 858.6642 -410.37266 0 152000 -410.37619 -410.37619 -1.0030238 -1.5896521 -3.6330669 2.2136476 -410.37619 0 152100 -410.37621 -410.37621 -2.6868761 -3.5771462 -1.9661145 -2.5173678 -410.37621 0 152200 -410.37621 -410.37621 -3.8348479 -2.7754987 -3.184388 -5.544657 -410.37621 0 152300 -410.37622 -410.37622 0.34331567 -0.40258483 -1.225064 2.6575959 -410.37622 0 152400 -410.37622 -410.37622 -0.17369754 0.41061697 -0.4705647 -0.4611449 -410.37622 0 152500 -410.37622 -410.37622 0.024896862 0.014980747 0.030607836 0.029102004 -410.37622 0 152600 -410.37622 -410.37622 -0.015642806 -0.034063859 -0.010349015 -0.0025155447 -410.37622 0 152700 -410.37622 -410.37622 1.2787408e-08 -8.7447039e-07 9.3005311e-07 -1.7220498e-08 -410.37622 0 152800 -410.37622 -410.37622 -2.7664898e-09 2.5004937e-09 -2.3326871e-09 -8.4672759e-09 -410.37622 0 152823 -410.37622 -410.37622 7.6679695e-08 1.2353255e-07 7.6691447e-08 2.9815087e-08 -410.37622 0 Loop time of 1.43409 on 1 procs for 902 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 = -410.372655416 -410.37621779 -410.37621779 Force two-norm initial, final = 0.808931 1.27705e-10 Force max component initial, final = 0.734325 1.0567e-10 Final line search alpha, max atom move = 1 1.0567e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 77.97 Neigh | 0.062455 | 0.062455 | 0.062455 | 0.0 | 4.36 Comm | 0.063174 | 0.063174 | 0.063174 | 0.0 | 4.41 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1893 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 152823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152823 -410.28905 -410.28905 351.38625 110.34963 -133.89706 1077.7062 -410.28905 0 152900 -410.29453 -410.29453 1.6550866 -9.457158 16.433971 -2.0115526 -410.29453 0 153000 -410.29459 -410.29459 -0.54053598 1.1952374 -3.6054772 0.78863181 -410.29459 0 153100 -410.29459 -410.29459 0.87313285 1.2846653 0.23954052 1.0951928 -410.29459 0 153200 -410.29459 -410.29459 0.00042800119 -0.0016674851 0.0036959612 -0.0007444725 -410.29459 0 153300 -410.29459 -410.29459 1.528645e-05 5.8461378e-05 2.2226616e-06 -1.482469e-05 -410.29459 0 153400 -410.29459 -410.29459 -1.0815412e-08 -1.2272209e-08 -1.2048969e-08 -8.1250581e-09 -410.29459 0 153401 -410.29459 -410.29459 2.4184389e-07 2.3261387e-07 2.2842973e-07 2.6448807e-07 -410.29459 0 Loop time of 0.93829 on 1 procs for 578 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 = -410.289045196 -410.294591277 -410.294591277 Force two-norm initial, final = 0.983152 3.66737e-10 Force max component initial, final = 0.921862 2.26191e-10 Final line search alpha, max atom move = 1 2.26191e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74677 | 0.74677 | 0.74677 | 0.0 | 79.59 Neigh | 0.069431 | 0.069431 | 0.069431 | 0.0 | 7.40 Comm | 0.036112 | 0.036112 | 0.036112 | 0.0 | 3.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.08529 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 78 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 : 153401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153401 -410.19404 -410.19404 385.90603 21.418716 -74.69704 1210.9964 -410.19404 0 153500 -410.20097 -410.20097 -2.4889319 2.0695409 -11.228565 1.6922283 -410.20097 0 153600 -410.20098 -410.20098 0.68257287 0.76378762 1.1960654 0.087865556 -410.20098 0 153700 -410.20098 -410.20098 0.55129626 0.57369994 0.66953878 0.41065008 -410.20098 0 153800 -410.20098 -410.20098 -0.044512023 -0.82183672 1.0722758 -0.38397516 -410.20098 0 153900 -410.20098 -410.20098 0.022821908 0.019066918 0.020453118 0.028945687 -410.20098 0 154000 -410.20098 -410.20098 0.016577846 0.031048424 -0.0073192425 0.026004356 -410.20098 0 154100 -410.20098 -410.20098 0.0032597987 0.0027812645 0.0031794933 0.0038186383 -410.20098 0 154200 -410.20098 -410.20098 1.0588485e-06 -3.6794199e-08 2.767755e-06 4.4558484e-07 -410.20098 0 154228 -410.20098 -410.20098 1.6786843e-07 -8.0610274e-08 1.0310585e-08 5.7390499e-07 -410.20098 0 Loop time of 1.16693 on 1 procs for 827 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 = -410.194042681 -410.200981366 -410.200981366 Force two-norm initial, final = 1.09661 5.03264e-10 Force max component initial, final = 1.03616 4.9094e-10 Final line search alpha, max atom move = 1 4.9094e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96249 | 0.96249 | 0.96249 | 0.0 | 82.48 Neigh | 0.046082 | 0.046082 | 0.046082 | 0.0 | 3.95 Comm | 0.044525 | 0.044525 | 0.044525 | 0.0 | 3.82 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.1129 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 154228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154228 -410.09425 -410.09425 404.1286 -46.367833 -25.728808 1284.4824 -410.09425 0 154300 -410.10186 -410.10186 -8.6456174 -8.4025871 -16.666647 -0.86761771 -410.10186 0 154400 -410.10188 -410.10188 -1.0684159 -4.4384532 0.51078942 0.72241596 -410.10188 0 154500 -410.10188 -410.10188 -0.51695377 -0.54315497 -0.69026947 -0.31743686 -410.10188 0 154600 -410.10188 -410.10188 -0.048238381 0.4329604 -0.29386627 -0.28380927 -410.10188 0 154656 -410.10188 -410.10188 -0.010411563 -0.0082899065 -0.005067337 -0.017877446 -410.10188 0 Loop time of 0.362565 on 1 procs for 428 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 = -410.094248349 -410.101881081 -410.101881081 Force two-norm initial, final = 1.16229 2.01278e-05 Force max component initial, final = 1.09937 1.52979e-05 Final line search alpha, max atom move = 1 1.52979e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28863 | 0.28863 | 0.28863 | 0.0 | 79.61 Neigh | 0.027819 | 0.027819 | 0.027819 | 0.0 | 7.67 Comm | 0.012445 | 0.012445 | 0.012445 | 0.0 | 3.43 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.03315 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 154656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154656 -409.99578 -409.99578 409.86325 -89.109356 5.8393276 1312.8598 -409.99578 0 154700 -410.00327 -410.00327 5.6215385 17.881443 -3.0159581 1.9991302 -410.00327 0 154800 -410.00344 -410.00344 3.3799466 4.3280592 1.0081483 4.8036322 -410.00344 0 154900 -410.00344 -410.00344 -0.25659807 0.19606952 -1.004961 0.039097283 -410.00344 0 155000 -410.00344 -410.00344 -0.5537583 -0.67195863 -1.0450569 0.055740598 -410.00344 0 155100 -410.00344 -410.00344 -0.0058595907 -0.058479692 0.019599588 0.021301332 -410.00344 0 155200 -410.00344 -410.00344 -0.00015445299 -0.0014518608 -0.00017442677 0.0011629286 -410.00344 0 155300 -410.00344 -410.00344 -8.6240078e-06 -4.0074173e-05 5.4716651e-06 8.7304844e-06 -410.00344 0 155400 -410.00344 -410.00344 -8.2702118e-08 -8.8643263e-08 2.861787e-07 -4.4564179e-07 -410.00344 0 155500 -410.00344 -410.00344 6.9185192e-09 8.816492e-09 9.8205307e-09 2.1185349e-09 -410.00344 0 155582 -410.00344 -410.00344 -2.0010545e-09 -2.1687196e-09 -1.7287445e-09 -2.1056994e-09 -410.00344 0 Loop time of 1.49681 on 1 procs for 926 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 = -409.995776595 -410.003442668 -410.003442668 Force two-norm initial, final = 1.18736 3.70233e-12 Force max component initial, final = 1.12402 1.85781e-12 Final line search alpha, max atom move = 1 1.85781e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 85.82 Neigh | 0.050258 | 0.050258 | 0.050258 | 0.0 | 3.36 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 2.23 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1276 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 62 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 : 155582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155582 -409.90364 -409.90364 395.67315 -116.99215 17.60075 1286.4109 -409.90364 0 155600 -409.90985 -409.90985 -21.100028 -110.75356 -95.925178 143.37866 -409.90985 0 155700 -409.91068 -409.91068 -28.00799 -14.807222 -36.757237 -32.459511 -409.91068 0 155800 -409.91069 -409.91069 0.089560107 1.1021244 0.17937323 -1.0128173 -409.91069 0 155900 -409.91069 -409.91069 -0.51590375 -1.6288809 -0.21816885 0.2993385 -409.91069 0 156000 -409.91069 -409.91069 0.41240091 0.68265308 0.31797421 0.23657544 -409.91069 0 156100 -409.91069 -409.91069 0.0044894721 0.0040860217 0.051949851 -0.042567457 -409.91069 0 156192 -409.91069 -409.91069 0.001472679 0.0021463369 0.0019738048 0.00029789528 -409.91069 0 Loop time of 0.865503 on 1 procs for 610 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 = -409.903636218 -409.910687647 -409.910687647 Force two-norm initial, final = 1.16244 2.79566e-06 Force max component initial, final = 1.10175 1.83923e-06 Final line search alpha, max atom move = 1 1.83923e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73635 | 0.73635 | 0.73635 | 0.0 | 85.08 Neigh | 0.062731 | 0.062731 | 0.062731 | 0.0 | 7.25 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 2.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.07 Other | | 0.04822 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 156192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156192 -409.82101 -409.82101 359.85111 -135.76942 17.534657 1197.7881 -409.82101 0 156200 -409.82543 -409.82543 305.01103 24.407705 508.84786 381.77752 -409.82543 0 156300 -409.82693 -409.82693 -1.7600877 1.7883484 -0.8139484 -6.2546632 -409.82693 0 156400 -409.82694 -409.82694 0.0085704161 -1.653257 0.52729987 1.1516684 -409.82694 0 156500 -409.82694 -409.82694 0.27458529 0.044761948 0.86236237 -0.08336843 -409.82694 0 156600 -409.82694 -409.82694 1.0565084 0.85210758 1.2279526 1.0894651 -409.82694 0 156700 -409.82694 -409.82694 0.076418825 0.082264541 0.075667247 0.071324687 -409.82694 0 156800 -409.82694 -409.82694 0.036857487 0.023238308 0.049870086 0.037464066 -409.82694 0 156900 -409.82694 -409.82694 0.019787462 -0.0059652508 0.032928816 0.032398822 -409.82694 0 156938 -409.82694 -409.82694 0.00079846398 0.00057564458 0.00060792244 0.0012118249 -409.82694 0 Loop time of 1.01947 on 1 procs for 746 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 = -409.821011039 -409.826937879 -409.826937879 Force two-norm initial, final = 1.08247 5.45008e-06 Force max component initial, final = 1.02619 1.20654e-06 Final line search alpha, max atom move = 1 1.20654e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84912 | 0.84912 | 0.84912 | 0.0 | 83.29 Neigh | 0.035247 | 0.035247 | 0.035247 | 0.0 | 3.46 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.08 Other | | 0.1055 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 156938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156938 -409.74937 -409.74937 309.07448 -145.02037 13.901642 1058.3422 -409.74937 0 157000 -409.75385 -409.75385 2.4371954 9.7053535 2.5173754 -4.9111426 -409.75385 0 157100 -409.75393 -409.75393 -0.66597041 0.59530377 -1.5590544 -1.0341606 -409.75393 0 157200 -409.75394 -409.75394 -0.15611347 -0.24324706 0.009590568 -0.23468393 -409.75394 0 157300 -409.75394 -409.75394 -0.020039709 0.14649763 -0.034862519 -0.17175423 -409.75394 0 157400 -409.75394 -409.75394 0.050696665 0.047266491 0.037657566 0.067165938 -409.75394 0 157500 -409.75394 -409.75394 -0.043709512 -0.057018122 -0.053671232 -0.020439183 -409.75394 0 157600 -409.75394 -409.75394 -0.0051443999 -0.0027081083 -0.0091315815 -0.0035935099 -409.75394 0 157700 -409.75394 -409.75394 2.2655516e-05 -0.00079106831 0.0007851843 7.3850565e-05 -409.75394 0 157800 -409.75394 -409.75394 8.0321093e-09 -9.253527e-09 1.1656341e-08 2.1693514e-08 -409.75394 0 157886 -409.75394 -409.75394 2.703933e-09 9.103875e-09 -6.0317534e-09 5.0396773e-09 -409.75394 0 Loop time of 1.4598 on 1 procs for 948 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 = -409.749374247 -409.75393527 -409.75393527 Force two-norm initial, final = 0.958071 1.2153e-11 Force max component initial, final = 0.907013 7.80556e-12 Final line search alpha, max atom move = 1 7.80556e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 84.31 Neigh | 0.034096 | 0.034096 | 0.034096 | 0.0 | 2.34 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 3.52 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.07 Other | | 0.1424 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 157886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157886 -409.68902 -409.68902 255.24036 -135.39785 9.4742448 891.64468 -409.68902 0 157900 -409.69182 -409.69182 127.71989 -52.341723 265.28539 170.21601 -409.69182 0 158000 -409.69225 -409.69225 4.0064704 7.6132484 -1.8858723 6.2920351 -409.69225 0 158100 -409.69225 -409.69225 1.2313785 1.0524718 1.4241255 1.2175382 -409.69225 0 158200 -409.69226 -409.69226 -0.057796231 0.074828589 0.13406341 -0.38228069 -409.69226 0 158300 -409.69226 -409.69226 0.1525058 0.19258044 0.1512311 0.11370585 -409.69226 0 158400 -409.69226 -409.69226 -0.0015924003 0.0020406233 0.0018403265 -0.0086581508 -409.69226 0 158500 -409.69226 -409.69226 -0.00017040414 -0.0002157275 -0.00025324002 -4.2244912e-05 -409.69226 0 158600 -409.69226 -409.69226 1.0387802e-08 -3.4503183e-08 6.9093327e-09 5.8757255e-08 -409.69226 0 158639 -409.69226 -409.69226 -4.3782546e-07 -1.0308962e-06 7.3036384e-07 -1.012944e-06 -409.69226 0 Loop time of 1.24478 on 1 procs for 753 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 = -409.689024226 -409.692256481 -409.692256481 Force two-norm initial, final = 0.808558 1.41142e-09 Force max component initial, final = 0.764366 8.84062e-10 Final line search alpha, max atom move = 1 8.84062e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 83.70 Neigh | 0.046421 | 0.046421 | 0.046421 | 0.0 | 3.73 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 2.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1185 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 59 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 : 158639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158639 -409.63979 -409.63979 209.55153 -97.069256 7.376925 718.34693 -409.63979 0 158700 -409.64186 -409.64186 0.24689532 12.011497 11.361776 -22.632587 -409.64186 0 158800 -409.64191 -409.64191 0.50429528 0.10615896 0.01759523 1.3891317 -409.64191 0 158900 -409.64191 -409.64191 -0.032562922 0.18793312 0.43189463 -0.71751651 -409.64191 0 159000 -409.64191 -409.64191 0.00087308533 0.019001108 -0.016854599 0.00047274638 -409.64191 0 159100 -409.64191 -409.64191 -2.2928757e-07 5.588637e-06 -6.5651675e-06 2.8866781e-07 -409.64191 0 159200 -409.64191 -409.64191 7.4491961e-08 4.1554668e-08 3.2266965e-08 1.4965425e-07 -409.64191 0 159221 -409.64191 -409.64191 2.0974883e-09 4.5054862e-09 8.1598505e-09 -6.3728716e-09 -409.64191 0 Loop time of 0.951203 on 1 procs for 582 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 = -409.639791642 -409.641906664 -409.641906664 Force two-norm initial, final = 0.650226 1.6083e-11 Force max component initial, final = 0.615952 6.99798e-12 Final line search alpha, max atom move = 1 6.99798e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80583 | 0.80583 | 0.80583 | 0.0 | 84.72 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 2.52 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.0945 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 159221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159221 -409.60174 -409.60174 169.42147 -43.279657 7.1858601 544.35821 -409.60174 0 159300 -409.60297 -409.60297 -0.14634619 0.80721093 -1.7265311 0.48028162 -409.60297 0 159400 -409.60298 -409.60298 -0.075751943 -0.38875025 -0.35645118 0.5179456 -409.60298 0 159500 -409.60298 -409.60298 0.16830436 -0.022739087 0.40966727 0.11798491 -409.60298 0 159600 -409.60298 -409.60298 -0.033540553 -0.024173006 -0.040222162 -0.036226492 -409.60298 0 159700 -409.60298 -409.60298 0.00082096411 0.0023699186 0.0032210333 -0.0031280596 -409.60298 0 159800 -409.60298 -409.60298 8.0323586e-06 -1.7932105e-06 1.0584783e-05 1.5305503e-05 -409.60298 0 159900 -409.60298 -409.60298 -6.1181388e-06 -3.999089e-06 -1.0259616e-05 -4.0957111e-06 -409.60298 0 160000 -409.60298 -409.60298 2.1787957e-08 4.3931144e-08 1.8778367e-08 2.6543602e-09 -409.60298 0 160007 -409.60298 -409.60298 -1.1181885e-10 1.7758374e-08 5.4710448e-09 -2.3564876e-08 -409.60298 0 Loop time of 0.989899 on 1 procs for 786 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 = -409.601737323 -409.602975205 -409.602975205 Force two-norm initial, final = 0.490514 3.27608e-11 Force max component initial, final = 0.466856 2.02091e-11 Final line search alpha, max atom move = 1 2.02091e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85249 | 0.85249 | 0.85249 | 0.0 | 86.12 Neigh | 0.036571 | 0.036571 | 0.036571 | 0.0 | 3.69 Comm | 0.028882 | 0.028882 | 0.028882 | 0.0 | 2.92 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.08 Other | | 0.07099 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 160007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160007 -409.5754 -409.5754 123.36597 -2.9405657 5.3630884 367.67538 -409.5754 0 160100 -409.57598 -409.57598 0.27173694 -2.6018212 3.886886 -0.46985397 -409.57598 0 160200 -409.57598 -409.57598 0.30931533 0.12718104 0.59260011 0.20816483 -409.57598 0 160300 -409.57598 -409.57598 0.36099 0.85032285 -0.17178433 0.40443148 -409.57598 0 160400 -409.57598 -409.57598 0.09789506 -0.09891117 0.25007854 0.14251781 -409.57598 0 160500 -409.57598 -409.57598 0.0031739149 0.0022284549 0.0046817033 0.0026115864 -409.57598 0 160600 -409.57598 -409.57598 1.5860674e-05 0.00010119505 4.2688331e-05 -9.6301357e-05 -409.57598 0 160700 -409.57598 -409.57598 4.2248688e-07 5.5292396e-07 2.5533624e-07 4.5920043e-07 -409.57598 0 160800 -409.57598 -409.57598 -7.9096721e-09 -6.287256e-09 -8.8913107e-09 -8.5504497e-09 -409.57598 0 160806 -409.57598 -409.57598 -1.7268964e-08 -1.1605953e-08 -2.7924872e-08 -1.2276067e-08 -409.57598 0 Loop time of 1.27414 on 1 procs for 799 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 = -409.575395549 -409.575978816 -409.575978816 Force two-norm initial, final = 0.330824 3.10967e-11 Force max component initial, final = 0.315378 2.39558e-11 Final line search alpha, max atom move = 1 2.39558e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1278 | 1.1278 | 1.1278 | 0.0 | 88.51 Neigh | 0.031354 | 0.031354 | 0.031354 | 0.0 | 2.46 Comm | 0.033286 | 0.033286 | 0.033286 | 0.0 | 2.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.08076 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 160806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160806 -409.5617 -409.5617 66.822576 12.578013 -0.82442237 188.71414 -409.5617 0 160900 -409.56186 -409.56186 -1.6881679 -4.3426198 -1.9294208 1.2075369 -409.56186 0 161000 -409.56186 -409.56186 0.172883 0.074957766 -0.71116594 1.1548572 -409.56186 0 161100 -409.56186 -409.56186 0.097084061 0.10945859 0.42191888 -0.24012529 -409.56186 0 161200 -409.56186 -409.56186 -0.001793348 -0.0026565582 -0.0026225605 -0.00010092539 -409.56186 0 161300 -409.56186 -409.56186 2.4533758e-05 4.6977222e-05 1.4225849e-05 1.2398204e-05 -409.56186 0 161400 -409.56186 -409.56186 6.605452e-08 1.0211512e-07 1.0159217e-07 -5.5437327e-09 -409.56186 0 161500 -409.56186 -409.56186 3.1716718e-09 1.4504764e-08 5.3897602e-09 -1.0379509e-08 -409.56186 0 161548 -409.56186 -409.56186 1.539207e-08 1.2586452e-08 2.7274143e-08 6.3156136e-09 -409.56186 0 Loop time of 1.14371 on 1 procs for 742 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 = -409.561699682 -409.56186385 -409.56186385 Force two-norm initial, final = 0.170619 2.72364e-11 Force max component initial, final = 0.161891 2.33991e-11 Final line search alpha, max atom move = 1 2.33991e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98113 | 0.98113 | 0.98113 | 0.0 | 85.78 Neigh | 0.04814 | 0.04814 | 0.04814 | 0.0 | 4.21 Comm | 0.041675 | 0.041675 | 0.041675 | 0.0 | 3.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.06 Other | | 0.07189 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 161548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161548 -409.56139 -409.56139 4.9056988 14.342336 -11.137201 11.511961 -409.56139 0 161600 -409.5614 -409.5614 -1.5562232 -1.0446093 -4.2491102 0.62504992 -409.5614 0 161700 -409.5614 -409.5614 -0.44854876 0.0297231 -1.2165579 -0.15881151 -409.5614 0 161800 -409.5614 -409.5614 -0.30810528 0.43241565 -0.84101603 -0.51571546 -409.5614 0 161849 -409.5614 -409.5614 0.027495081 -0.034260038 0.031349305 0.085395977 -409.5614 0 Loop time of 0.334315 on 1 procs for 301 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 = -409.56139355 -409.561403584 -409.561403584 Force two-norm initial, final = 0.0227593 0.000117808 Force max component initial, final = 0.0123045 7.32627e-05 Final line search alpha, max atom move = 1 7.32627e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29882 | 0.29882 | 0.29882 | 0.0 | 89.38 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.26 Comm | 0.0086579 | 0.0086579 | 0.0086579 | 0.0 | 2.59 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.02558 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 161849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161849 -409.57436 -409.57436 -56.798209 12.237751 -21.026476 -161.6059 -409.57436 0 161900 -409.57448 -409.57448 -2.4703279 -0.95301995 0.81301627 -7.2709799 -409.57448 0 162000 -409.57449 -409.57449 -2.122614 -0.21482227 -3.2070769 -2.9459426 -409.57449 0 162100 -409.57449 -409.57449 -1.0424607 -2.8673142 -0.88964432 0.62957642 -409.57449 0 162200 -409.57449 -409.57449 -0.9526333 -1.1504199 -0.75900048 -0.9484795 -409.57449 0 162300 -409.57449 -409.57449 0.31573758 0.40964584 0.1784006 0.35916631 -409.57449 0 162400 -409.57449 -409.57449 -0.093139394 -0.061658462 -0.066259614 -0.15150011 -409.57449 0 162500 -409.57449 -409.57449 0.020309405 0.0057686037 0.023805573 0.031354038 -409.57449 0 162600 -409.57449 -409.57449 6.3013207e-06 -0.0002909002 0.00031685495 -7.0507845e-06 -409.57449 0 162700 -409.57449 -409.57449 7.8127328e-08 -1.6413375e-06 -2.6602885e-07 2.1417483e-06 -409.57449 0 162797 -409.57449 -409.57449 -4.2390941e-08 1.1198591e-08 9.4056669e-08 -2.3242808e-07 -409.57449 0 Loop time of 1.44614 on 1 procs for 948 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 = -409.574359589 -409.574488415 -409.574488415 Force two-norm initial, final = 0.147704 2.17361e-10 Force max component initial, final = 0.138645 1.99405e-10 Final line search alpha, max atom move = 1 1.99405e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 89.57 Neigh | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 0.43 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 2.48 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.06 Other | | 0.1076 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 162797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162797 -409.59965 -409.59965 -113.42296 17.477243 -26.109446 -331.63668 -409.59965 0 162800 -409.59976 -409.59976 190.66793 -52.387522 129.40175 494.98955 -409.59976 0 162900 -409.60015 -409.60015 0.10491783 4.5669336 1.8813026 -6.1334828 -409.60015 0 163000 -409.60015 -409.60015 0.061593771 0.29772719 -0.1251912 0.012245321 -409.60015 0 163100 -409.60015 -409.60015 -0.062881949 -0.095204955 -0.012647564 -0.080793327 -409.60015 0 163200 -409.60015 -409.60015 0.0027229803 -0.03702986 0.073136908 -0.027938108 -409.60015 0 163236 -409.60015 -409.60015 0.0011497512 0.0027332977 0.010571719 -0.0098557626 -409.60015 0 Loop time of 0.713311 on 1 procs for 439 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599648782 -409.600154836 -409.600154836 Force two-norm initial, final = 0.29989 1.26902e-05 Force max component initial, final = 0.284503 9.06835e-06 Final line search alpha, max atom move = 1 9.06835e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5881 | 0.5881 | 0.5881 | 0.0 | 82.45 Neigh | 0.029336 | 0.029336 | 0.029336 | 0.0 | 4.11 Comm | 0.048909 | 0.048909 | 0.048909 | 0.0 | 6.86 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.07 Other | | 0.04635 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 163236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163236 -409.63629 -409.63629 -160.72152 44.975104 -25.935567 -501.20408 -409.63629 0 163300 -409.6374 -409.6374 15.215883 -0.032824048 35.882061 9.7984123 -409.6374 0 163400 -409.63741 -409.63741 -3.9918321 -3.6072709 -6.0635575 -2.304668 -409.63741 0 163500 -409.63741 -409.63741 0.1844387 1.6457057 0.47271236 -1.565102 -409.63741 0 163600 -409.63742 -409.63742 0.017062086 -0.44951081 -0.010120025 0.5108171 -409.63742 0 163700 -409.63742 -409.63742 -0.21513863 -0.19175018 -0.25024925 -0.20341647 -409.63742 0 163800 -409.63742 -409.63742 -0.13299481 -0.17944017 -0.096207595 -0.12333668 -409.63742 0 163900 -409.63742 -409.63742 -0.0025335439 -0.012542889 -0.0083938463 0.013336103 -409.63742 0 164000 -409.63742 -409.63742 0.00064039548 0.00069069604 0.00040226355 0.00082822686 -409.63742 0 164100 -409.63742 -409.63742 8.8291351e-07 1.6443989e-06 1.8374954e-06 -8.3315372e-07 -409.63742 0 164200 -409.63742 -409.63742 -2.960936e-09 -4.7814189e-09 3.0094407e-09 -7.1108297e-09 -409.63742 0 164280 -409.63742 -409.63742 1.3328955e-09 7.4064898e-10 3.7252595e-09 -4.6722196e-10 -409.63742 0 Loop time of 1.3509 on 1 procs for 1044 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 = -409.636289865 -409.637415213 -409.637415213 Force two-norm initial, final = 0.452282 3.57641e-12 Force max component initial, final = 0.429923 3.19501e-12 Final line search alpha, max atom move = 1 3.19501e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 83.38 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 2.55 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 2.63 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.08 Other | | 0.1533 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 48 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 : 164280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164280 -409.68404 -409.68404 -204.46931 85.846679 -23.630369 -675.62424 -409.68404 0 164300 -409.68586 -409.68586 -1.5481166 38.796297 -50.154598 6.7139514 -409.68586 0 164400 -409.68604 -409.68604 -3.4927805 -6.2675186 0.82187081 -5.0326936 -409.68604 0 164500 -409.68604 -409.68604 2.8221778 3.5058873 1.2555121 3.7051339 -409.68604 0 164600 -409.68604 -409.68604 -0.65310119 0.62841221 -0.23091457 -2.3568012 -409.68604 0 164700 -409.68604 -409.68604 -0.052013057 0.083977719 0.035687587 -0.27570448 -409.68604 0 164800 -409.68604 -409.68604 -0.0058339048 -0.0031920398 -0.0058133368 -0.0084963378 -409.68604 0 164900 -409.68604 -409.68604 -0.00017472703 -7.1726132e-05 -0.00037614944 -7.6305508e-05 -409.68604 0 165000 -409.68604 -409.68604 3.3423003e-05 3.3043929e-05 3.3954184e-05 3.3270896e-05 -409.68604 0 165053 -409.68604 -409.68604 -3.5245556e-07 -6.5730841e-07 -6.5150363e-08 -3.3490789e-07 -409.68604 0 Loop time of 1.02833 on 1 procs for 773 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 = -409.684038266 -409.686041485 -409.686041485 Force two-norm initial, final = 0.609795 6.54959e-10 Force max component initial, final = 0.579446 5.63571e-10 Final line search alpha, max atom move = 1 5.63571e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83603 | 0.83603 | 0.83603 | 0.0 | 81.30 Neigh | 0.046601 | 0.046601 | 0.046601 | 0.0 | 4.53 Comm | 0.050122 | 0.050122 | 0.050122 | 0.0 | 4.87 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.09465 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 165053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165053 -409.74341 -409.74341 -253.82108 113.81897 -22.934956 -852.34725 -409.74341 0 165100 -409.74647 -409.74647 -12.587503 -5.9348921 -27.540112 -4.2875039 -409.74647 0 165200 -409.74657 -409.74657 1.7826363 4.1503454 2.6291434 -1.4315801 -409.74657 0 165300 -409.74657 -409.74657 0.49958652 0.42263745 -0.1509602 1.2270823 -409.74657 0 165400 -409.74657 -409.74657 -0.37118317 -0.30745634 -0.3385461 -0.46754707 -409.74657 0 165500 -409.74657 -409.74657 -0.00054792733 -0.0051608528 -0.0029576915 0.0064747623 -409.74657 0 165600 -409.74657 -409.74657 -1.0042301e-05 -2.9747096e-05 2.1399335e-05 -2.1779142e-05 -409.74657 0 165700 -409.74657 -409.74657 9.3927185e-07 1.0583774e-06 1.0485986e-06 7.1083953e-07 -409.74657 0 165800 -409.74657 -409.74657 -1.5085918e-07 -1.0389209e-07 -1.6497618e-07 -1.8370927e-07 -409.74657 0 165858 -409.74657 -409.74657 7.7904444e-09 6.060878e-09 1.149011e-08 5.8203451e-09 -409.74657 0 Loop time of 0.661192 on 1 procs for 805 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 = -409.743410127 -409.746570205 -409.746570205 Force two-norm initial, final = 0.768209 1.25549e-11 Force max component initial, final = 0.730861 9.8501e-12 Final line search alpha, max atom move = 1 9.8501e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5555 | 0.5555 | 0.5555 | 0.0 | 84.02 Neigh | 0.021114 | 0.021114 | 0.021114 | 0.0 | 3.19 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 3.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06257 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 165858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165858 -409.81519 -409.81519 -308.06509 116.32801 -25.428452 -1015.0948 -409.81519 0 165900 -409.81955 -409.81955 17.865963 -43.438975 77.17461 19.862254 -409.81955 0 166000 -409.81971 -409.81971 -0.64949471 -1.5031584 -0.7304721 0.28514636 -409.81971 0 166100 -409.81971 -409.81971 0.60371596 0.35258997 2.1683243 -0.70976642 -409.81971 0 166200 -409.81971 -409.81971 -0.12459416 -0.071662959 -0.20112022 -0.10099929 -409.81971 0 166300 -409.81971 -409.81971 -0.0047370967 -0.012132902 -0.0097845333 0.0077061452 -409.81971 0 166391 -409.81971 -409.81971 -6.1285767e-06 -8.6708312e-06 -3.4441406e-06 -6.2707583e-06 -409.81971 0 Loop time of 0.418637 on 1 procs for 533 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 = -409.815191719 -409.819708736 -409.819708736 Force two-norm initial, final = 0.912426 1.62126e-08 Force max component initial, final = 0.870187 7.42961e-09 Final line search alpha, max atom move = 1 7.42961e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34082 | 0.34082 | 0.34082 | 0.0 | 81.41 Neigh | 0.022658 | 0.022658 | 0.022658 | 0.0 | 5.41 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 3.41 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.12 Other | | 0.04028 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 166391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166391 -409.89955 -409.89955 -355.51769 103.92401 -27.821621 -1142.6555 -409.89955 0 166400 -409.90378 -409.90378 -360.5082 -33.496409 -499.8783 -548.1499 -409.90378 0 166500 -409.90539 -409.90539 13.745111 42.792955 4.8281038 -6.385726 -409.90539 0 166600 -409.9054 -409.9054 -0.60131728 -0.50599606 0.28892518 -1.586881 -409.9054 0 166700 -409.9054 -409.9054 -0.027473501 0.1029533 -0.26563315 0.080259347 -409.9054 0 166712 -409.9054 -409.9054 -0.0039712077 -0.0071530259 -0.010907912 0.0061473152 -409.9054 0 Loop time of 0.388624 on 1 procs for 321 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 = -409.899547361 -409.905404975 -409.905404975 Force two-norm initial, final = 1.0257 4.19912e-05 Force max component initial, final = 0.979234 9.34484e-06 Final line search alpha, max atom move = 1 9.34484e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29106 | 0.29106 | 0.29106 | 0.0 | 74.90 Neigh | 0.031253 | 0.031253 | 0.031253 | 0.0 | 8.04 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 2.63 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.09 Other | | 0.05566 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 166712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166712 -409.99526 -409.99526 -388.03526 84.81533 -26.964988 -1221.9561 -409.99526 0 166800 -410.00217 -410.00217 33.073683 6.2440205 48.191731 44.785298 -410.00217 0 166900 -410.0022 -410.0022 1.8723075 -0.16178786 4.1059164 1.672794 -410.0022 0 167000 -410.0022 -410.0022 0.71885771 0.12159827 0.92277739 1.1121975 -410.0022 0 167100 -410.0022 -410.0022 0.1578145 0.17014382 0.36827947 -0.064979794 -410.0022 0 167200 -410.0022 -410.0022 0.03893747 0.088113994 0.036677077 -0.0079786601 -410.0022 0 167300 -410.0022 -410.0022 0.010905604 -0.044579243 0.051728148 0.025567906 -410.0022 0 167400 -410.0022 -410.0022 0.024612853 0.015567261 0.044676348 0.01359495 -410.0022 0 167500 -410.0022 -410.0022 3.2238055e-06 -5.6685367e-05 -9.3498879e-05 0.00015985566 -410.0022 0 167600 -410.0022 -410.0022 -3.0885794e-09 -3.033622e-07 2.5794044e-07 3.6156024e-08 -410.0022 0 167693 -410.0022 -410.0022 -6.4089547e-09 -7.6852342e-09 -2.7851693e-08 1.6310063e-08 -410.0022 0 Loop time of 1.05533 on 1 procs for 981 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 = -409.99526391 -410.002202077 -410.002202077 Force two-norm initial, final = 1.09726 3.29534e-11 Force max component initial, final = 1.04683 2.38519e-11 Final line search alpha, max atom move = 1 2.38519e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85424 | 0.85424 | 0.85424 | 0.0 | 80.95 Neigh | 0.057712 | 0.057712 | 0.057712 | 0.0 | 5.47 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 4.44 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.09527 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 167693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167693 -410.09944 -410.09944 -401.46647 59.051198 -16.162982 -1247.2876 -410.09944 0 167700 -410.10486 -410.10486 -31.086617 8.6061223 -96.810764 -5.0552105 -410.10486 0 167800 -410.10697 -410.10697 27.72217 58.515608 14.666479 9.9844231 -410.10697 0 167900 -410.10698 -410.10698 -2.0329052 -1.0354307 -1.3975559 -3.6657289 -410.10698 0 168000 -410.10698 -410.10698 -0.48406489 -1.6306798 -0.38322963 0.56171478 -410.10698 0 168100 -410.10699 -410.10699 0.0014086751 -0.0083331798 0.0046101215 0.0079490836 -410.10699 0 168200 -410.10699 -410.10699 -3.2261947e-06 3.9534117e-05 -1.5064638e-05 -3.4148063e-05 -410.10699 0 168300 -410.10699 -410.10699 1.5762364e-07 3.8807567e-07 -5.8163264e-07 6.6642788e-07 -410.10699 0 168382 -410.10699 -410.10699 3.5088323e-09 4.6648545e-09 2.4844802e-09 3.3771622e-09 -410.10699 0 Loop time of 0.665138 on 1 procs for 689 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 = -410.099439012 -410.10698522 -410.10698522 Force two-norm initial, final = 1.12148 6.03423e-12 Force max component initial, final = 1.06814 3.99258e-12 Final line search alpha, max atom move = 1 3.99258e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53168 | 0.53168 | 0.53168 | 0.0 | 79.94 Neigh | 0.028449 | 0.028449 | 0.028449 | 0.0 | 4.28 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.01 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.11 Other | | 0.08412 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 60 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 : 168382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168382 -410.20726 -410.20726 -389.60962 30.3307 13.497523 -1212.6571 -410.20726 0 168400 -410.21381 -410.21381 13.427681 -16.365928 -9.8414277 66.490399 -410.21381 0 168500 -410.21472 -410.21472 26.002152 8.5275965 33.005861 36.472997 -410.21472 0 168600 -410.21473 -410.21473 1.214682 2.3660436 0.66856332 0.60943906 -410.21473 0 168700 -410.21473 -410.21473 0.82824575 0.65815916 1.2857568 0.54082133 -410.21473 0 168800 -410.21473 -410.21473 0.24024487 0.23936566 0.26148298 0.21988597 -410.21473 0 168900 -410.21473 -410.21473 -0.001358156 0.006047727 -0.0037791908 -0.0063430041 -410.21473 0 169000 -410.21473 -410.21473 -0.0068286974 -0.0039537441 -0.0054422344 -0.011090114 -410.21473 0 169087 -410.21473 -410.21473 1.4791494e-06 -3.8250483e-05 2.8991923e-05 1.3696008e-05 -410.21473 0 Loop time of 0.693378 on 1 procs for 705 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 = -410.207262031 -410.214730772 -410.214730772 Force two-norm initial, final = 1.09262 6.1656e-07 Force max component initial, final = 1.03811 1.25539e-07 Final line search alpha, max atom move = 1 1.25539e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57604 | 0.57604 | 0.57604 | 0.0 | 83.08 Neigh | 0.043461 | 0.043461 | 0.043461 | 0.0 | 6.27 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 2.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.05389 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 79 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 : 169087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169087 -410.31199 -410.31199 -352.35048 -6.1045614 62.161859 -1113.1087 -410.31199 0 169100 -410.31763 -410.31763 122.51101 267.34229 -232.08265 332.27339 -410.31763 0 169200 -410.31857 -410.31857 46.975356 66.484096 18.077633 56.364341 -410.31857 0 169300 -410.31858 -410.31858 0.50490363 2.5742829 -0.83202082 -0.22755119 -410.31858 0 169400 -410.31859 -410.31859 -0.43483607 1.5587649 -2.3862613 -0.47701181 -410.31859 0 169500 -410.31859 -410.31859 -0.52136313 -0.63162705 -0.61301212 -0.31945021 -410.31859 0 169600 -410.31859 -410.31859 -0.018337844 -0.053605938 -0.069512448 0.068104854 -410.31859 0 169700 -410.31859 -410.31859 0.024003435 -0.076546672 -0.02917398 0.17773096 -410.31859 0 169800 -410.31859 -410.31859 0.0014696756 0.0035246114 0.016537733 -0.015653318 -410.31859 0 169900 -410.31859 -410.31859 0.00035819731 -0.0051885299 -0.00067008576 0.0069332076 -410.31859 0 170000 -410.31859 -410.31859 7.5254864e-07 6.8741606e-06 3.2475496e-06 -7.8640643e-06 -410.31859 0 170100 -410.31859 -410.31859 1.2494724e-07 -1.5716976e-07 1.5940131e-07 3.7261017e-07 -410.31859 0 170200 -410.31859 -410.31859 -1.6334721e-08 -2.2399603e-08 -6.2442739e-09 -2.0360286e-08 -410.31859 0 170217 -410.31859 -410.31859 -1.3195826e-08 -5.714241e-09 -1.3892523e-08 -1.9980715e-08 -410.31859 0 Loop time of 1.16111 on 1 procs for 1130 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 = -410.311991004 -410.318586168 -410.318586168 Force two-norm initial, final = 1.00688 2.27007e-11 Force max component initial, final = 0.95257 1.71029e-11 Final line search alpha, max atom move = 1 1.71029e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96488 | 0.96488 | 0.96488 | 0.0 | 83.10 Neigh | 0.046692 | 0.046692 | 0.046692 | 0.0 | 4.02 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 2.64 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.10 Other | | 0.1176 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 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 : 170217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170217 -410.40563 -410.40563 -294.72435 -58.188964 122.30863 -948.29272 -410.40563 0 170300 -410.41062 -410.41062 -5.7099575 -7.8391518 0.1842903 -9.4750109 -410.41062 0 170400 -410.41064 -410.41064 0.83041591 1.2017182 1.8007423 -0.51121281 -410.41064 0 170500 -410.41064 -410.41064 0.93010918 0.33613187 0.93403375 1.5201619 -410.41064 0 170600 -410.41064 -410.41064 0.45789987 0.10307669 1.3050485 -0.034425598 -410.41064 0 170700 -410.41064 -410.41064 0.065190085 0.056127359 0.033640811 0.10580209 -410.41064 0 170800 -410.41064 -410.41064 0.0018241726 0.001223379 0.003337411 0.00091172795 -410.41064 0 170900 -410.41064 -410.41064 1.5134167e-05 6.2330138e-06 -1.9923064e-05 5.9092551e-05 -410.41064 0 171000 -410.41064 -410.41064 8.8453503e-09 -4.6589476e-09 -2.586759e-08 5.7062588e-08 -410.41064 0 171046 -410.41064 -410.41064 4.4254455e-08 5.5586754e-08 2.3864364e-08 5.3312247e-08 -410.41064 0 Loop time of 0.899814 on 1 procs for 829 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 = -410.405630759 -410.410644022 -410.410644022 Force two-norm initial, final = 0.866808 7.0076e-11 Force max component initial, final = 0.811289 4.75391e-11 Final line search alpha, max atom move = 1 4.75391e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77755 | 0.77755 | 0.77755 | 0.0 | 86.41 Neigh | 0.01911 | 0.01911 | 0.01911 | 0.0 | 2.12 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 2.29 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.08161 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 171046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171046 -410.48024 -410.48024 -220.89475 -125.42813 185.90288 -723.15899 -410.48024 0 171100 -410.48321 -410.48321 3.368918 18.200929 8.6734567 -16.767631 -410.48321 0 171200 -410.4833 -410.4833 -2.5142787 -1.5898632 -3.9554633 -1.9975095 -410.4833 0 171300 -410.4833 -410.4833 0.31894988 -0.44303435 1.0122239 0.38766012 -410.4833 0 171400 -410.4833 -410.4833 0.15659245 0.16956233 0.067018027 0.233197 -410.4833 0 171500 -410.4833 -410.4833 -0.002033342 -0.0086511486 0.0022898526 0.00026127011 -410.4833 0 171600 -410.4833 -410.4833 3.9515037e-06 1.163873e-05 -2.6001886e-07 4.7580009e-07 -410.4833 0 171698 -410.4833 -410.4833 -4.1407674e-08 -2.7015127e-08 -2.5272697e-08 -7.1935197e-08 -410.4833 0 Loop time of 0.533007 on 1 procs for 652 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 = -410.480241885 -410.483302136 -410.483302136 Force two-norm initial, final = 0.684566 7.79766e-11 Force max component initial, final = 0.618535 6.15397e-11 Final line search alpha, max atom move = 1 6.15397e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43118 | 0.43118 | 0.43118 | 0.0 | 80.90 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 5.43 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.40 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05398 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 171698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171698 -410.52967 -410.52967 -135.48864 -199.37618 245.85372 -452.94346 -410.52967 0 171700 -410.52978 -410.52978 -53.029269 -77.101797 -103.48419 21.498181 -410.52978 0 171800 -410.53097 -410.53097 1.884722 1.764521 1.7510829 2.138562 -410.53097 0 171900 -410.53097 -410.53097 -0.18441501 -0.676275 0.15240992 -0.029379946 -410.53097 0 172000 -410.53097 -410.53097 0.00022857166 -0.00028627391 -0.00022787273 0.0011998616 -410.53097 0 172100 -410.53097 -410.53097 2.859924e-05 -0.00012718456 -0.00013718209 0.00035016437 -410.53097 0 172200 -410.53097 -410.53097 -2.5736163e-09 3.7854935e-08 1.7550115e-08 -6.3125898e-08 -410.53097 0 172240 -410.53097 -410.53097 2.2652957e-08 2.9405639e-08 1.8215806e-08 2.0337425e-08 -410.53097 0 Loop time of 0.433164 on 1 procs for 542 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 = -410.529668363 -410.530971769 -410.530971769 Force two-norm initial, final = 0.49439 3.66422e-11 Force max component initial, final = 0.387347 2.51469e-11 Final line search alpha, max atom move = 1 2.51469e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35506 | 0.35506 | 0.35506 | 0.0 | 81.97 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 4.59 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 3.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04287 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 172240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172240 -410.55134 -410.55134 -49.25957 -269.95151 293.7534 -171.58061 -410.55134 0 172300 -410.55162 -410.55162 0.85486556 1.4976303 1.7507726 -0.68380619 -410.55162 0 172400 -410.55163 -410.55163 2.3623555 3.3006308 0.85979305 2.9266428 -410.55163 0 172500 -410.55163 -410.55163 0.36221637 0.11698932 1.1300191 -0.16035929 -410.55163 0 172600 -410.55163 -410.55163 -0.90277052 -0.7753689 -0.9735341 -0.95940856 -410.55163 0 172700 -410.55163 -410.55163 -0.013758353 -0.013702859 -0.065754318 0.038182117 -410.55163 0 172800 -410.55163 -410.55163 -0.00024545069 -0.00028290879 -0.00027256884 -0.00018087444 -410.55163 0 172900 -410.55163 -410.55163 -8.6841358e-06 -1.0989234e-05 -6.8335175e-06 -8.2296559e-06 -410.55163 0 172976 -410.55163 -410.55163 1.5251256e-07 2.6554767e-07 2.2432231e-07 -3.2332288e-08 -410.55163 0 Loop time of 0.635367 on 1 procs for 736 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 = -410.551341412 -410.551626146 -410.551626146 Force two-norm initial, final = 0.376737 8.88164e-10 Force max component initial, final = 0.251185 2.27106e-10 Final line search alpha, max atom move = 1 2.27106e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 85.02 Neigh | 0.0064645 | 0.0064645 | 0.0064645 | 0.0 | 1.02 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 5.27 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05441 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 172976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172976 -410.54715 -410.54715 23.942272 -327.83588 322.97508 76.687616 -410.54715 0 173000 -410.54727 -410.54727 14.376718 2.4249377 23.214506 17.490709 -410.54727 0 173100 -410.54727 -410.54727 -1.7757489 -0.63771559 -4.2460901 -0.44344106 -410.54727 0 173200 -410.54727 -410.54727 -1.6812452 -3.4497171 -0.69918989 -0.89482856 -410.54727 0 173300 -410.54727 -410.54727 -0.51374314 -0.23523343 -1.4326305 0.12663449 -410.54727 0 173400 -410.54727 -410.54727 -0.094934178 -0.018316054 -0.13795408 -0.1285324 -410.54727 0 173500 -410.54727 -410.54727 -0.0028460808 -0.0014749163 -0.0035195618 -0.0035437644 -410.54727 0 173600 -410.54727 -410.54727 -1.0034287e-05 5.8309214e-05 -0.0001211224 3.2710329e-05 -410.54727 0 173638 -410.54727 -410.54727 -9.9275548e-06 -2.3196792e-05 1.1490471e-05 -1.8076343e-05 -410.54727 0 Loop time of 0.59236 on 1 procs for 662 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 = -410.547149342 -410.547270368 -410.547270368 Force two-norm initial, final = 0.39985 2.76524e-08 Force max component initial, final = 0.280319 1.98406e-08 Final line search alpha, max atom move = 1 1.98406e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50462 | 0.50462 | 0.50462 | 0.0 | 85.19 Neigh | 0.0051689 | 0.0051689 | 0.0051689 | 0.0 | 0.87 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.82 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.11 Other | | 0.06506 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 12 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 : 173638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173638 -410.515 -410.515 86.228917 11.783722 -54.001785 300.90481 -410.515 0 173700 -410.51555 -410.51555 20.843982 -3.5731385 37.510214 28.594871 -410.51555 0 173800 -410.51555 -410.51555 0.035270937 -0.097947529 0.21352569 -0.0097653478 -410.51555 0 173900 -410.51555 -410.51555 0.082272491 -0.13086839 0.25236995 0.12531592 -410.51555 0 174000 -410.51555 -410.51555 0.15590945 0.2397197 0.080875867 0.14713279 -410.51555 0 174100 -410.51555 -410.51555 6.8792707e-05 0.0001447767 3.6241676e-05 2.5359741e-05 -410.51555 0 174200 -410.51555 -410.51555 2.7890947e-09 1.3044279e-08 -3.5457778e-08 3.0780783e-08 -410.51555 0 174235 -410.51555 -410.51555 2.0518342e-09 1.4204798e-07 -1.3172874e-07 -4.1637372e-09 -410.51555 0 Loop time of 0.463609 on 1 procs for 597 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 = -410.515004714 -410.515551037 -410.515551037 Force two-norm initial, final = 0.27963 2.08096e-10 Force max component initial, final = 0.257295 1.21471e-10 Final line search alpha, max atom move = 1 1.21471e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39066 | 0.39066 | 0.39066 | 0.0 | 84.26 Neigh | 0.010396 | 0.010396 | 0.010396 | 0.0 | 2.24 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 3.35 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04632 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 174235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174235 -410.48495 -410.48495 95.919154 -352.01873 308.68124 331.09495 -410.48495 0 174300 -410.48561 -410.48561 -5.0932771 -16.880194 -7.9295519 9.5299145 -410.48561 0 174400 -410.48561 -410.48561 -2.8472612 -2.1758014 -6.1139253 -0.25205691 -410.48561 0 174500 -410.48561 -410.48561 -1.2459277 -1.8560811 -2.0982788 0.2165767 -410.48561 0 174600 -410.48561 -410.48561 0.031281972 -0.020862068 -0.025734001 0.14044199 -410.48561 0 174700 -410.48561 -410.48561 0.012145989 0.0097090908 0.014991473 0.011737404 -410.48561 0 174800 -410.48561 -410.48561 6.6817009e-05 -0.00033526654 0.00024616575 0.00028955182 -410.48561 0 174811 -410.48561 -410.48561 -1.9756596e-05 -6.2041509e-05 5.6149346e-05 -5.3377625e-05 -410.48561 0 Loop time of 0.66591 on 1 procs for 576 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 = -410.484949472 -410.485614643 -410.485614643 Force two-norm initial, final = 0.500739 1.66943e-07 Force max component initial, final = 0.30102 5.30737e-08 Final line search alpha, max atom move = 1 5.30737e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57469 | 0.57469 | 0.57469 | 0.0 | 86.30 Neigh | 0.016688 | 0.016688 | 0.016688 | 0.0 | 2.51 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 2.23 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.09 Other | | 0.05901 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 40 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 : 174811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174811 -410.44257 -410.44257 127.06385 -355.6775 298.16795 438.70111 -410.44257 0 174900 -410.44367 -410.44367 10.127965 26.008596 -2.0017301 6.3770293 -410.44367 0 175000 -410.44367 -410.44367 0.46623593 0.93633707 0.20282115 0.25954958 -410.44367 0 175100 -410.44367 -410.44367 0.54307128 0.027831271 1.3067053 0.2946773 -410.44367 0 175200 -410.44367 -410.44367 0.0083602621 0.044970783 0.069811881 -0.089701877 -410.44367 0 175300 -410.44367 -410.44367 8.1643622e-05 -0.0014063306 0.0011583273 0.00049293415 -410.44367 0 175400 -410.44367 -410.44367 -5.8550088e-06 -6.7890076e-06 -6.0784238e-08 -1.0715235e-05 -410.44367 0 175500 -410.44367 -410.44367 -7.6667873e-09 -1.2832607e-08 -2.9442555e-08 1.9274799e-08 -410.44367 0 175554 -410.44367 -410.44367 -5.7213308e-09 -3.3841743e-09 -1.0335849e-09 -1.2746233e-08 -410.44367 0 Loop time of 0.581132 on 1 procs for 743 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 = -410.442566167 -410.443670193 -410.443670193 Force two-norm initial, final = 0.562963 1.38185e-11 Force max component initial, final = 0.375169 1.08991e-11 Final line search alpha, max atom move = 1 1.08991e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4812 | 0.4812 | 0.4812 | 0.0 | 82.80 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 4.16 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.32 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.05567 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 175554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175554 -410.39507 -410.39507 149.29761 -317.2268 272.20689 492.91273 -410.39507 0 175600 -410.39635 -410.39635 56.901746 42.286898 76.216147 52.202193 -410.39635 0 175700 -410.39639 -410.39639 0.78009352 4.1598484 -1.8050134 -0.014554416 -410.39639 0 175800 -410.39639 -410.39639 0.50400562 1.0593633 0.4150265 0.037627092 -410.39639 0 175900 -410.39639 -410.39639 0.077042746 0.1172857 0.047275743 0.066566798 -410.39639 0 176000 -410.39639 -410.39639 -0.0063477253 -0.0062844031 -0.0056418699 -0.0071169028 -410.39639 0 176100 -410.39639 -410.39639 3.2352754e-05 5.0430452e-05 4.2655316e-05 3.9724957e-06 -410.39639 0 176200 -410.39639 -410.39639 7.6803057e-08 1.0194164e-07 5.9959114e-08 6.8508419e-08 -410.39639 0 176273 -410.39639 -410.39639 8.7830224e-10 4.2771268e-09 -1.5707987e-10 -1.4851402e-09 -410.39639 0 Loop time of 0.550381 on 1 procs for 719 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 = -410.395066581 -410.39638527 -410.39638527 Force two-norm initial, final = 0.57312 5.03306e-12 Force max component initial, final = 0.421567 3.65942e-12 Final line search alpha, max atom move = 1 3.65942e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46548 | 0.46548 | 0.46548 | 0.0 | 84.57 Neigh | 0.01262 | 0.01262 | 0.01262 | 0.0 | 2.29 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.25 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.05358 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 32 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 : 176273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176273 -410.34835 -410.34835 170.32675 -229.7085 235.76401 504.92475 -410.34835 0 176300 -410.34957 -410.34957 36.264171 49.094518 18.763743 40.934253 -410.34957 0 176400 -410.34963 -410.34963 0.97352774 2.0923073 2.4177237 -1.5894478 -410.34963 0 176500 -410.34964 -410.34964 0.024115317 0.20759146 -0.88765731 0.7524118 -410.34964 0 176600 -410.34964 -410.34964 -0.0033126096 -0.0047717808 -0.002309534 -0.002856514 -410.34964 0 176700 -410.34964 -410.34964 6.7415143e-07 -8.0728214e-06 9.1403528e-06 9.549229e-07 -410.34964 0 176772 -410.34964 -410.34964 1.5536963e-07 2.2479862e-07 8.6882921e-08 1.5442735e-07 -410.34964 0 Loop time of 0.693095 on 1 procs for 499 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 = -410.348345612 -410.349635221 -410.349635221 Force two-norm initial, final = 0.536906 2.45182e-10 Force max component initial, final = 0.431886 1.92343e-10 Final line search alpha, max atom move = 1 1.92343e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 85.67 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.84 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 1.86 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.07312 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 176772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176772 -410.30696 -410.30696 187.79391 -107.63755 193.38079 477.6385 -410.30696 0 176800 -410.30796 -410.30796 -68.462192 -59.505246 -86.73965 -59.14168 -410.30796 0 176900 -410.30803 -410.30803 0.16876118 0.32162914 0.46486675 -0.28021235 -410.30803 0 177000 -410.30803 -410.30803 0.19150178 0.50564774 0.29191762 -0.22306003 -410.30803 0 177100 -410.30803 -410.30803 -0.0028508594 0.0035603926 0.0023930247 -0.014505995 -410.30803 0 177200 -410.30803 -410.30803 -0.00061816334 -0.00078995703 -0.00071505583 -0.00034947714 -410.30803 0 177300 -410.30803 -410.30803 3.2811127e-07 3.0692861e-07 3.0398596e-07 3.7341923e-07 -410.30803 0 177400 -410.30803 -410.30803 -3.1329403e-09 -5.2775094e-08 -1.6913471e-08 6.0289745e-08 -410.30803 0 177412 -410.30803 -410.30803 -3.8081081e-10 9.2651358e-10 1.7503191e-09 -3.8192651e-09 -410.30803 0 Loop time of 0.62306 on 1 procs for 640 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 = -410.306958016 -410.308029459 -410.308029459 Force two-norm initial, final = 0.470255 7.61763e-12 Force max component initial, final = 0.408597 3.26701e-12 Final line search alpha, max atom move = 1 3.26701e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52905 | 0.52905 | 0.52905 | 0.0 | 84.91 Neigh | 0.030349 | 0.030349 | 0.030349 | 0.0 | 4.87 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 2.56 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.04698 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 177412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177412 -410.27408 -410.27408 188.53011 8.8545239 147.0486 409.68719 -410.27408 0 177500 -410.27482 -410.27482 0.036520885 -8.9227427 5.9693479 3.0629574 -410.27482 0 177600 -410.27482 -410.27482 -0.048727006 -0.10853735 -0.16683527 0.12919161 -410.27482 0 177649 -410.27482 -410.27482 0.0041978507 -0.0083509182 0.0084563237 0.012488146 -410.27482 0 Loop time of 0.202706 on 1 procs for 237 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 = -410.274084672 -410.274820786 -410.274820786 Force two-norm initial, final = 0.388456 1.75569e-05 Force max component initial, final = 0.350517 1.06843e-05 Final line search alpha, max atom move = 1 1.06843e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15676 | 0.15676 | 0.15676 | 0.0 | 77.34 Neigh | 0.020171 | 0.020171 | 0.020171 | 0.0 | 9.95 Comm | 0.0072191 | 0.0072191 | 0.0072191 | 0.0 | 3.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.11 Other | | 0.01829 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 177649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177649 -410.25179 -410.25179 155.58321 68.702044 95.41645 302.63114 -410.25179 0 177700 -410.25215 -410.25215 4.7320459 2.2984273 11.958627 -0.060916206 -410.25215 0 177800 -410.25216 -410.25216 -0.28045467 2.1603499 -1.2696851 -1.7320288 -410.25216 0 177900 -410.25216 -410.25216 -0.12208703 -0.068222348 -0.078283769 -0.21975499 -410.25216 0 178000 -410.25216 -410.25216 -0.0035909396 -0.0041144627 -0.0037715899 -0.0028867663 -410.25216 0 178100 -410.25216 -410.25216 -6.5329331e-05 -6.868305e-05 -6.5218138e-05 -6.2086806e-05 -410.25216 0 178200 -410.25216 -410.25216 -1.3821128e-07 1.4591996e-08 -3.3914932e-07 -9.0076508e-08 -410.25216 0 178250 -410.25216 -410.25216 1.5719484e-08 -3.7322242e-08 5.3952502e-08 3.0528191e-08 -410.25216 0 Loop time of 0.575404 on 1 procs for 601 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 = -410.251794212 -410.252163098 -410.252163098 Force two-norm initial, final = 0.287854 6.38671e-11 Force max component initial, final = 0.258959 4.61732e-11 Final line search alpha, max atom move = 1 4.61732e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49654 | 0.49654 | 0.49654 | 0.0 | 86.29 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 3.01 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 2.72 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.04517 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 178250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178250 -410.24119 -410.24119 86.211722 54.097542 37.568023 166.9696 -410.24119 0 178300 -410.24128 -410.24128 3.523216 -12.194927 14.824386 7.9401886 -410.24128 0 178400 -410.24128 -410.24128 0.051475339 0.14894963 -0.03451044 0.039986824 -410.24128 0 178500 -410.24128 -410.24128 -0.034040651 -0.018549196 0.011323048 -0.094895806 -410.24128 0 178600 -410.24128 -410.24128 -0.0025510508 -0.0023621089 -0.0034114686 -0.001879575 -410.24128 0 178700 -410.24128 -410.24128 1.8226974e-07 -3.5259582e-06 1.9752275e-06 2.0975399e-06 -410.24128 0 178800 -410.24128 -410.24128 -2.1210729e-09 -5.4185035e-09 3.2304455e-09 -4.1751607e-09 -410.24128 0 178819 -410.24128 -410.24128 4.3538632e-09 7.2442728e-09 4.0084276e-09 1.8088893e-09 -410.24128 0 Loop time of 0.933099 on 1 procs for 569 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 = -410.241192099 -410.241283634 -410.241283634 Force two-norm initial, final = 0.157342 1.03061e-11 Force max component initial, final = 0.142892 6.19986e-12 Final line search alpha, max atom move = 1 6.19986e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78926 | 0.78926 | 0.78926 | 0.0 | 84.58 Neigh | 0.057682 | 0.057682 | 0.057682 | 0.0 | 6.18 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 2.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.05781 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 178819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178819 -410.24242 -410.24242 -1.7514878 -0.95602501 -22.579256 18.280817 -410.24242 0 178900 -410.24244 -410.24244 -0.15637102 1.4604988 -2.7715302 0.84191839 -410.24244 0 179000 -410.24244 -410.24244 -0.02314448 -0.03784517 -0.021252929 -0.010335341 -410.24244 0 179100 -410.24244 -410.24244 -0.0024236238 -0.0022955915 -0.0018235378 -0.0031517421 -410.24244 0 179200 -410.24244 -410.24244 0.0019332343 0.0015964689 0.0024456732 0.0017575608 -410.24244 0 179300 -410.24244 -410.24244 -7.6773336e-08 1.2339204e-07 3.6299917e-08 -3.9001197e-07 -410.24244 0 179332 -410.24244 -410.24244 -3.284461e-09 -9.831075e-10 -3.6646024e-09 -5.2056733e-09 -410.24244 0 Loop time of 0.542283 on 1 procs for 513 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 = -410.242417043 -410.24243548 -410.24243548 Force two-norm initial, final = 0.0321883 9.80445e-12 Force max component initial, final = 0.0193244 4.4552e-12 Final line search alpha, max atom move = 1 4.4552e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46703 | 0.46703 | 0.46703 | 0.0 | 86.12 Neigh | 0.0035312 | 0.0035312 | 0.0035312 | 0.0 | 0.65 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.10 Other | | 0.05796 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 179332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179332 -410.25479 -410.25479 -80.237417 -34.254794 -78.151099 -128.30636 -410.25479 0 179400 -410.25497 -410.25497 5.2240063 6.6567942 10.655881 -1.6406566 -410.25497 0 179500 -410.25497 -410.25497 0.11213829 0.22298432 0.17635557 -0.062925011 -410.25497 0 179600 -410.25497 -410.25497 0.0087063031 -0.0019404548 -0.0076206996 0.035680064 -410.25497 0 179700 -410.25497 -410.25497 -0.0004151923 -0.0025993323 -0.0026193123 0.0039730678 -410.25497 0 179800 -410.25497 -410.25497 -1.3689326e-06 -1.1563275e-05 1.0113876e-05 -2.6573991e-06 -410.25497 0 179864 -410.25497 -410.25497 1.1642475e-08 4.5487919e-08 2.1951395e-08 -3.2511891e-08 -410.25497 0 Loop time of 0.469734 on 1 procs for 532 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 = -410.254794436 -410.254968544 -410.254968544 Force two-norm initial, final = 0.14456 6.23024e-11 Force max component initial, final = 0.109811 3.89287e-11 Final line search alpha, max atom move = 1 3.89287e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41209 | 0.41209 | 0.41209 | 0.0 | 87.73 Neigh | 0.0044539 | 0.0044539 | 0.0044539 | 0.0 | 0.95 Comm | 0.01278 | 0.01278 | 0.01278 | 0.0 | 2.72 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.03978 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 179864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179864 -410.27713 -410.27713 -130.82603 -4.2914223 -126.05413 -262.13254 -410.27713 0 179900 -410.2776 -410.2776 11.820567 -11.636053 8.3930119 38.704741 -410.2776 0 180000 -410.27762 -410.27762 -1.5981141 1.6301588 -4.9251845 -1.4993167 -410.27762 0 180100 -410.27762 -410.27762 0.36436093 0.55875486 -0.84176956 1.3760975 -410.27762 0 180200 -410.27762 -410.27762 0.016751041 0.057941479 0.0091940063 -0.016882361 -410.27762 0 180287 -410.27762 -410.27762 1.7765904e-06 1.2321583e-06 -1.0723625e-06 5.1699754e-06 -410.27762 0 Loop time of 0.474953 on 1 procs for 423 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 = -410.277129335 -410.277619167 -410.277619167 Force two-norm initial, final = 0.266051 4.85344e-09 Force max component initial, final = 0.224331 4.42441e-09 Final line search alpha, max atom move = 1 4.42441e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39055 | 0.39055 | 0.39055 | 0.0 | 82.23 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 3.32 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 2.54 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.09 Other | | 0.05605 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 180287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180287 -410.30792 -410.30792 -156.52962 77.463799 -168.74803 -378.30464 -410.30792 0 180300 -410.30867 -410.30867 27.5763 49.491607 10.246968 22.990325 -410.30867 0 180400 -410.3088 -410.3088 -1.3894948 -2.5809692 -1.9192979 0.3317827 -410.3088 0 180500 -410.3088 -410.3088 -0.17689143 -0.10860644 -0.23042867 -0.19163919 -410.3088 0 180600 -410.3088 -410.3088 -0.26987714 -0.15121683 -0.22013112 -0.43828347 -410.3088 0 180700 -410.3088 -410.3088 -0.01313303 -0.030781854 0.03198958 -0.040606817 -410.3088 0 180800 -410.3088 -410.3088 -2.0087955e-05 -5.3529999e-05 0.00018545182 -0.00019218569 -410.3088 0 180900 -410.3088 -410.3088 -3.2318262e-07 -4.4446068e-07 6.5059835e-06 -7.0310707e-06 -410.3088 0 181000 -410.3088 -410.3088 3.891325e-10 8.3233761e-09 -7.0738802e-09 -8.2098349e-11 -410.3088 0 181100 -410.3088 -410.3088 7.3925348e-09 3.1628748e-09 6.6899571e-09 1.2324772e-08 -410.3088 0 181160 -410.3088 -410.3088 3.4549202e-09 4.5656998e-09 3.7657377e-09 2.033323e-09 -410.3088 0 Loop time of 0.938005 on 1 procs for 873 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307923275 -410.308802252 -410.308802252 Force two-norm initial, final = 0.38013 8.3316e-12 Force max component initial, final = 0.323716 3.90603e-12 Final line search alpha, max atom move = 1 3.90603e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75602 | 0.75602 | 0.75602 | 0.0 | 80.60 Neigh | 0.043504 | 0.043504 | 0.043504 | 0.0 | 4.64 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 4.93 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.09123 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 181160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181160 -410.34519 -410.34519 -170.1524 167.81738 -209.40031 -468.87428 -410.34519 0 181200 -410.34634 -410.34634 35.053788 57.305444 43.117786 4.738136 -410.34634 0 181300 -410.34644 -410.34644 -1.0688995 -1.2012789 -0.1902391 -1.8151804 -410.34644 0 181400 -410.34644 -410.34644 1.3779986 -0.91799407 2.1520529 2.899937 -410.34644 0 181500 -410.34644 -410.34644 0.13802825 0.17756263 0.022010374 0.21451175 -410.34644 0 181557 -410.34644 -410.34644 0.019185873 0.0045260605 0.029002562 0.024028998 -410.34644 0 Loop time of 0.328999 on 1 procs for 397 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 = -410.345192671 -410.346443576 -410.346443576 Force two-norm initial, final = 0.482362 3.39371e-05 Force max component initial, final = 0.401164 2.48125e-05 Final line search alpha, max atom move = 1 2.48125e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25698 | 0.25698 | 0.25698 | 0.0 | 78.11 Neigh | 0.030839 | 0.030839 | 0.030839 | 0.0 | 9.37 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 3.49 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.11 Other | | 0.02926 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 74 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 : 181557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181557 -410.38587 -410.38587 -173.88184 239.63779 -247.07085 -514.21245 -410.38587 0 181600 -410.38726 -410.38726 -4.0398392 -6.5936717 -0.57186772 -4.9539782 -410.38726 0 181700 -410.38732 -410.38732 0.020010473 0.05462066 0.73502053 -0.72960977 -410.38732 0 181800 -410.38732 -410.38732 -1.2033056 -1.4563588 -1.2768618 -0.87669624 -410.38732 0 181900 -410.38732 -410.38732 0.12734914 0.18872593 0.37915874 -0.18583724 -410.38732 0 182000 -410.38732 -410.38732 0.12436188 0.12239843 0.040485172 0.21020203 -410.38732 0 182100 -410.38732 -410.38732 0.00070632902 0.00018089237 0.00099489118 0.0009432035 -410.38732 0 182200 -410.38732 -410.38732 1.854457e-06 3.1767718e-06 -3.0510415e-06 5.4376408e-06 -410.38732 0 182300 -410.38732 -410.38732 -3.8921282e-08 -2.2792679e-07 3.1472563e-07 -2.0356269e-07 -410.38732 0 182376 -410.38732 -410.38732 2.7731105e-09 1.2522527e-09 8.4053284e-10 6.2265458e-09 -410.38732 0 Loop time of 0.904817 on 1 procs for 819 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 = -410.385868178 -410.387323246 -410.387323246 Force two-norm initial, final = 0.548644 6.81906e-12 Force max component initial, final = 0.439889 5.3272e-12 Final line search alpha, max atom move = 1 5.3272e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76943 | 0.76943 | 0.76943 | 0.0 | 85.04 Neigh | 0.016532 | 0.016532 | 0.016532 | 0.0 | 1.83 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 2.40 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.09617 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 182376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182376 -410.42517 -410.42517 -159.10043 288.21097 -277.28695 -488.22532 -410.42517 0 182400 -410.42636 -410.42636 -4.454065 -70.155273 26.193389 30.599689 -410.42636 0 182500 -410.42649 -410.42649 -2.5316693 -4.5314602 -0.036440886 -3.0271068 -410.42649 0 182600 -410.42649 -410.42649 -1.6049788 -2.1488457 0.93759537 -3.6036861 -410.42649 0 182700 -410.42649 -410.42649 -0.28519081 0.069561264 -0.56456675 -0.36056695 -410.42649 0 182800 -410.42649 -410.42649 -0.19288167 -0.052095577 -0.32780384 -0.19874559 -410.42649 0 182900 -410.42649 -410.42649 -0.0083109912 -0.034163561 0.0036497185 0.0055808691 -410.42649 0 183000 -410.42649 -410.42649 -0.01283477 -0.02843357 -0.0053308789 -0.0047398606 -410.42649 0 183100 -410.42649 -410.42649 -3.5404065e-05 0.00024160585 0.00019578642 -0.00054360446 -410.42649 0 183200 -410.42649 -410.42649 -8.9312595e-07 -5.3434198e-07 -8.7206263e-07 -1.2729732e-06 -410.42649 0 183242 -410.42649 -410.42649 -9.4306483e-09 -8.3287049e-08 -2.8768658e-08 8.3763762e-08 -410.42649 0 Loop time of 0.980274 on 1 procs for 866 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 = -410.425172549 -410.426490001 -410.426490001 Force two-norm initial, final = 0.556281 1.0979e-10 Force max component initial, final = 0.417593 7.16546e-11 Final line search alpha, max atom move = 1 7.16546e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7779 | 0.7779 | 0.7779 | 0.0 | 79.36 Neigh | 0.042222 | 0.042222 | 0.042222 | 0.0 | 4.31 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 2.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.09 Other | | 0.1359 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 183242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183242 -410.45644 -410.45644 -115.45363 318.27156 -294.3299 -370.30256 -410.45644 0 183300 -410.45724 -410.45724 -0.59289027 0.022429559 -0.81831981 -0.98278056 -410.45724 0 183400 -410.45725 -410.45725 3.7668417 4.6194971 4.4418712 2.2391567 -410.45725 0 183500 -410.45725 -410.45725 0.18463464 0.20293214 0.40038342 -0.049411626 -410.45725 0 183600 -410.45725 -410.45725 0.54277497 0.24358612 0.42991872 0.95482009 -410.45725 0 183684 -410.45725 -410.45725 0.01133989 -0.0097991744 0.026769549 0.017049296 -410.45725 0 Loop time of 0.506095 on 1 procs for 442 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 = -410.456440539 -410.457254304 -410.457254304 Force two-norm initial, final = 0.498376 2.8883e-05 Force max component initial, final = 0.316685 2.28958e-05 Final line search alpha, max atom move = 1 2.28958e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39596 | 0.39596 | 0.39596 | 0.0 | 78.24 Neigh | 0.035265 | 0.035265 | 0.035265 | 0.0 | 6.97 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 3.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.09 Other | | 0.05545 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 183684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183684 -410.47195 -410.47195 -41.257263 327.2429 -293.37574 -157.63894 -410.47195 0 183700 -410.47216 -410.47216 -9.0027681 -4.6928258 -3.1064326 -19.209046 -410.47216 0 183800 -410.47219 -410.47219 -0.066574689 0.071936402 0.13912739 -0.41078786 -410.47219 0 183900 -410.47219 -410.47219 -0.075837239 0.3361567 -0.11872554 -0.44494288 -410.47219 0 184000 -410.47219 -410.47219 -0.0061556536 -0.01278463 0.047470938 -0.053153268 -410.47219 0 184100 -410.47219 -410.47219 -0.0033022936 -0.0022260467 -0.0056847465 -0.0019960877 -410.47219 0 184200 -410.47219 -410.47219 0.00011792418 0.00010519779 0.00013034989 0.00011822487 -410.47219 0 184300 -410.47219 -410.47219 -3.2926492e-08 -1.9608609e-09 -9.4160728e-08 -2.6578876e-09 -410.47219 0 184345 -410.47219 -410.47219 1.1257958e-07 1.069666e-07 1.6082163e-07 6.9950497e-08 -410.47219 0 Loop time of 1.07319 on 1 procs for 661 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 = -410.471947422 -410.47219119 -410.47219119 Force two-norm initial, final = 0.402405 1.76823e-10 Force max component initial, final = 0.279831 1.37549e-10 Final line search alpha, max atom move = 1 1.37549e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91393 | 0.91393 | 0.91393 | 0.0 | 85.16 Neigh | 0.0083768 | 0.0083768 | 0.0083768 | 0.0 | 0.78 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 1.67 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.1321 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 184345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184345 -410.46485 -410.46485 56.217812 309.13571 -271.29197 130.8097 -410.46485 0 184400 -410.46502 -410.46502 0.56663345 1.7814773 4.9804394 -5.0620163 -410.46502 0 184500 -410.46503 -410.46503 -4.3668204 -13.124475 0.49936413 -0.47535054 -410.46503 0 184600 -410.46503 -410.46503 0.046943733 0.027624529 0.35081258 -0.23760591 -410.46503 0 184700 -410.46503 -410.46503 0.0025687054 0.02375865 0.028341147 -0.044393681 -410.46503 0 184783 -410.46503 -410.46503 -0.0041997264 -0.0056098223 -0.0056854646 -0.0013038924 -410.46503 0 Loop time of 0.327094 on 1 procs for 438 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 = -410.464853714 -410.465028493 -410.465028493 Force two-norm initial, final = 0.371276 1.24352e-05 Force max component initial, final = 0.264337 4.86298e-06 Final line search alpha, max atom move = 1 4.86298e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27919 | 0.27919 | 0.27919 | 0.0 | 85.35 Neigh | 0.0055447 | 0.0055447 | 0.0055447 | 0.0 | 1.70 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.23 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03129 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 184783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184783 -410.43162 -410.43162 163.25707 263.24376 -228.1567 454.68414 -410.43162 0 184800 -410.43252 -410.43252 -9.4043153 -21.009151 8.8054999 -16.009295 -410.43252 0 184900 -410.43269 -410.43269 3.2956937 3.4791836 4.2599031 2.1479942 -410.43269 0 185000 -410.43269 -410.43269 0.4016857 0.32274472 0.60844093 0.27387145 -410.43269 0 185100 -410.43269 -410.43269 0.17094048 0.18843825 0.18362888 0.14075431 -410.43269 0 185200 -410.43269 -410.43269 0.0014256322 0.00079177422 0.0024802146 0.0010049078 -410.43269 0 185300 -410.43269 -410.43269 1.0769142e-06 1.0071919e-06 -4.055124e-05 4.2774791e-05 -410.43269 0 185400 -410.43269 -410.43269 -8.8188515e-08 -1.7587843e-08 -1.0363152e-07 -1.4334618e-07 -410.43269 0 185439 -410.43269 -410.43269 4.8407596e-09 1.1978287e-08 -1.2038618e-08 1.458261e-08 -410.43269 0 Loop time of 1.14807 on 1 procs for 656 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 = -410.431619114 -410.432688301 -410.432688301 Force two-norm initial, final = 0.505685 4.69465e-11 Force max component initial, final = 0.38881 1.24687e-11 Final line search alpha, max atom move = 1 1.24687e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 87.46 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 3.14 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 1.69 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.08766 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 185439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185439 -410.37344 -410.37344 259.80488 192.33731 -171.43592 758.51324 -410.37344 0 185500 -410.3762 -410.3762 -45.439168 -11.208887 -76.678333 -48.430283 -410.3762 0 185600 -410.37626 -410.37626 -0.29716423 -0.42039131 -0.26550771 -0.20559368 -410.37626 0 185700 -410.37626 -410.37626 -0.0083711059 -0.029339686 -0.004381168 0.0086075365 -410.37626 0 185800 -410.37626 -410.37626 0.039097676 0.12078833 -0.042333482 0.038838176 -410.37626 0 185900 -410.37626 -410.37626 -0.00065707311 -0.00080619894 -0.00066526904 -0.00049975135 -410.37626 0 186000 -410.37626 -410.37626 4.3498888e-07 -3.282873e-06 -2.5562576e-06 7.1440972e-06 -410.37626 0 186100 -410.37626 -410.37626 -1.0158826e-08 -1.542818e-08 -1.1626124e-08 -3.4221743e-09 -410.37626 0 186158 -410.37626 -410.37626 -8.6110959e-09 -9.3207349e-09 -8.5380136e-09 -7.9745392e-09 -410.37626 0 Loop time of 0.808108 on 1 procs for 719 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 = -410.373437635 -410.376262692 -410.376262692 Force two-norm initial, final = 0.717592 1.42054e-11 Force max component initial, final = 0.648707 7.97305e-12 Final line search alpha, max atom move = 1 7.97305e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64328 | 0.64328 | 0.64328 | 0.0 | 79.60 Neigh | 0.06425 | 0.06425 | 0.06425 | 0.0 | 7.95 Comm | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.11 Other | | 0.07245 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 186158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186158 -410.29548 -410.29548 329.8872 105.69861 -111.33729 995.30026 -410.29548 0 186200 -410.30005 -410.30005 -43.27289 -19.906284 -51.79331 -58.119075 -410.30005 0 186300 -410.30027 -410.30027 -0.086115817 -0.14188879 -0.134632 0.018173335 -410.30027 0 186400 -410.30027 -410.30027 -0.33988391 -0.29145333 0.72969359 -1.457892 -410.30027 0 186500 -410.30027 -410.30027 0.25850347 0.65924866 -0.24983487 0.36609662 -410.30027 0 186600 -410.30027 -410.30027 0.022331448 0.004791568 0.051949373 0.010253403 -410.30027 0 186628 -410.30027 -410.30027 0.10955244 0.053013856 0.124129 0.15151447 -410.30027 0 Loop time of 0.483274 on 1 procs for 470 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 = -410.295484744 -410.30026787 -410.30026787 Force two-norm initial, final = 0.907783 0.000192352 Force max component initial, final = 0.851391 0.000129581 Final line search alpha, max atom move = 1 0.000129581 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38511 | 0.38511 | 0.38511 | 0.0 | 79.69 Neigh | 0.034798 | 0.034798 | 0.034798 | 0.0 | 7.20 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04664 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 186628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186628 -410.20467 -410.20467 370.56655 18.519683 -56.793562 1149.9735 -410.20467 0 186700 -410.21091 -410.21091 12.689121 10.58153 33.424635 -5.9388009 -410.21091 0 186800 -410.21095 -410.21095 4.577033 9.0801046 7.0919358 -2.4409414 -410.21095 0 186900 -410.21096 -410.21096 -0.38069871 -0.62158612 0.024311196 -0.54482121 -410.21096 0 187000 -410.21096 -410.21096 -0.050285209 -0.046719104 -0.063445304 -0.04069122 -410.21096 0 187100 -410.21096 -410.21096 -0.00058994145 -0.0023768086 0.0025851055 -0.0019781212 -410.21096 0 187200 -410.21096 -410.21096 -1.6718937e-05 -1.9118732e-05 -2.1640655e-05 -9.397424e-06 -410.21096 0 187300 -410.21096 -410.21096 -2.9725248e-07 -6.5694523e-07 -5.6476207e-07 3.2994986e-07 -410.21096 0 187310 -410.21096 -410.21096 -6.0846333e-07 -7.6981815e-07 -9.1281941e-07 -1.4275241e-07 -410.21096 0 Loop time of 1.08292 on 1 procs for 682 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 = -410.204666503 -410.210960872 -410.210960872 Force two-norm initial, final = 1.04099 1.06103e-09 Force max component initial, final = 0.983953 7.81286e-10 Final line search alpha, max atom move = 1 7.81286e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88092 | 0.88092 | 0.88092 | 0.0 | 81.35 Neigh | 0.041431 | 0.041431 | 0.041431 | 0.0 | 3.83 Comm | 0.048278 | 0.048278 | 0.048278 | 0.0 | 4.46 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.08 Other | | 0.1113 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 187310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187310 -410.10787 -410.10787 388.2336 -55.016732 -16.05218 1235.7697 -410.10787 0 187400 -410.11492 -410.11492 -11.146071 -13.483982 -15.464006 -4.4902235 -410.11492 0 187500 -410.11497 -410.11497 1.7099668 2.9115635 1.8933485 0.32498826 -410.11497 0 187600 -410.11497 -410.11497 0.98235716 -0.069262282 0.45987966 2.5564541 -410.11497 0 187700 -410.11497 -410.11497 -0.25382996 -0.32597937 0.016916811 -0.45242731 -410.11497 0 187800 -410.11497 -410.11497 -0.0043038869 0.15287829 -0.034368219 -0.13142173 -410.11497 0 187900 -410.11497 -410.11497 0.033752257 0.032795857 0.026139892 0.042321022 -410.11497 0 188000 -410.11497 -410.11497 -0.004428033 -0.0031489172 -0.0047538863 -0.0053812953 -410.11497 0 188100 -410.11497 -410.11497 1.4338572e-09 1.5155288e-08 5.7024078e-08 -6.7877794e-08 -410.11497 0 188112 -410.11497 -410.11497 1.2492536e-08 1.011343e-08 2.1732646e-08 5.6315333e-09 -410.11497 0 Loop time of 1.46883 on 1 procs for 802 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 = -410.107873624 -410.114970341 -410.114970341 Force two-norm initial, final = 1.11871 3.47548e-11 Force max component initial, final = 1.05767 1.86059e-11 Final line search alpha, max atom move = 1 1.86059e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 80.65 Neigh | 0.076247 | 0.076247 | 0.076247 | 0.0 | 5.19 Comm | 0.037674 | 0.037674 | 0.037674 | 0.0 | 2.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.07 Other | | 0.169 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 188112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188112 -410.01126 -410.01126 388.4948 -108.99635 5.6223745 1268.8584 -410.01126 0 188200 -410.01842 -410.01842 -34.105071 3.3240024 -40.014858 -65.624358 -410.01842 0 188300 -410.01847 -410.01847 0.37996799 0.50644641 -0.33591772 0.96937528 -410.01847 0 188400 -410.01847 -410.01847 0.1256878 0.14682976 0.18124869 0.048984935 -410.01847 0 188500 -410.01847 -410.01847 -0.075803622 0.9730433 -0.46073309 -0.73972107 -410.01847 0 188600 -410.01847 -410.01847 0.07451221 0.029185495 0.15960242 0.034748713 -410.01847 0 188700 -410.01847 -410.01847 -0.016074812 -0.012842262 -0.010034517 -0.025347657 -410.01847 0 188800 -410.01847 -410.01847 0.00081991514 0.00078380211 0.0020383686 -0.00036242534 -410.01847 0 188900 -410.01847 -410.01847 8.926492e-07 -3.5734581e-05 -1.4494712e-05 5.2907241e-05 -410.01847 0 188997 -410.01847 -410.01847 -3.737365e-09 -1.6418702e-09 -7.7222596e-09 -1.847965e-09 -410.01847 0 Loop time of 1.46416 on 1 procs for 885 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 = -410.011263702 -410.018469866 -410.018469866 Force two-norm initial, final = 1.14949 1.11636e-11 Force max component initial, final = 1.08632 6.61318e-12 Final line search alpha, max atom move = 1 6.61318e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2492 | 1.2492 | 1.2492 | 0.0 | 85.32 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 2.80 Comm | 0.024188 | 0.024188 | 0.024188 | 0.0 | 1.65 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.07 Other | | 0.1486 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 188997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188997 -409.91987 -409.91987 372.56441 -142.65287 11.198541 1249.1476 -409.91987 0 189000 -409.92156 -409.92156 892.48742 652.38954 122.31633 1902.7564 -409.92156 0 189100 -409.92654 -409.92654 34.703358 8.8041105 50.004508 45.301457 -409.92654 0 189200 -409.92656 -409.92656 -2.1220786 -2.0099486 -2.8647581 -1.4915292 -409.92656 0 189300 -409.92656 -409.92656 0.55522678 1.1065414 0.52809643 0.031042495 -409.92656 0 189400 -409.92656 -409.92656 0.049135985 0.041722643 0.047482756 0.058202555 -409.92656 0 189500 -409.92656 -409.92656 0.00095963838 0.0060158488 0.0062098589 -0.0093467926 -409.92656 0 189600 -409.92656 -409.92656 -7.119931e-05 -4.9968215e-05 -6.2204488e-05 -0.00010142523 -409.92656 0 189642 -409.92656 -409.92656 6.5923822e-07 -5.1769845e-05 2.2408297e-05 3.1339262e-05 -409.92656 0 Loop time of 1.07036 on 1 procs for 645 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 = -409.919865524 -409.92656478 -409.92656478 Force two-norm initial, final = 1.13168 6.04274e-08 Force max component initial, final = 1.06978 4.43596e-08 Final line search alpha, max atom move = 1 4.43596e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87127 | 0.87127 | 0.87127 | 0.0 | 81.40 Neigh | 0.062429 | 0.062429 | 0.062429 | 0.0 | 5.83 Comm | 0.045942 | 0.045942 | 0.045942 | 0.0 | 4.29 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.08996 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 189642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189642 -409.83727 -409.83727 344.73763 -152.84019 12.369265 1174.6838 -409.83727 0 189700 -409.84291 -409.84291 -10.340884 -3.4014902 -62.175521 34.55436 -409.84291 0 189800 -409.843 -409.843 -1.2569688 -0.5065129 -3.8061924 0.54179882 -409.843 0 189900 -409.843 -409.843 0.45263215 0.57869672 0.2586102 0.52058954 -409.843 0 190000 -409.843 -409.843 0.054580943 0.051562012 0.079404428 0.032776389 -409.843 0 190100 -409.843 -409.843 -0.00019371896 -0.00012000837 0.0033515302 -0.0038126787 -409.843 0 190200 -409.843 -409.843 -3.2922954e-06 5.563995e-05 -4.0744766e-05 -2.477207e-05 -409.843 0 190300 -409.843 -409.843 -5.5271361e-06 -3.8347458e-06 -1.9625837e-06 -1.0784079e-05 -409.843 0 190400 -409.843 -409.843 2.3109414e-09 1.4502715e-08 -1.3315604e-08 5.7457134e-09 -409.843 0 190463 -409.843 -409.843 -4.1393764e-09 -1.6175432e-08 -1.9426311e-09 5.6999335e-09 -409.843 0 Loop time of 1.29648 on 1 procs for 821 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 = -409.837268605 -409.843003136 -409.843003136 Force two-norm initial, final = 1.06376 1.51632e-11 Force max component initial, final = 1.00633 1.3864e-11 Final line search alpha, max atom move = 1 1.3864e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 82.35 Neigh | 0.02273 | 0.02273 | 0.02273 | 0.0 | 1.75 Comm | 0.037069 | 0.037069 | 0.037069 | 0.0 | 2.86 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.168 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 58 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 : 190463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190463 -409.76566 -409.76566 306.54168 -145.70476 13.901013 1051.4288 -409.76566 0 190500 -409.76997 -409.76997 142.61334 135.78383 184.40647 107.64972 -409.76997 0 190600 -409.77017 -409.77017 0.73732219 1.5651405 1.1788619 -0.53203582 -409.77017 0 190700 -409.77017 -409.77017 0.49304692 1.0994116 0.18669414 0.19303505 -409.77017 0 190800 -409.77017 -409.77017 0.14540242 0.096567267 -0.011968856 0.35160886 -409.77017 0 190900 -409.77017 -409.77017 -0.0024359719 -0.043421746 -0.024113138 0.060226968 -409.77017 0 190965 -409.77017 -409.77017 0.0016511008 0.0018105967 0.00088039692 0.0022623089 -409.77017 0 Loop time of 0.816734 on 1 procs for 502 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 = -409.765658322 -409.770167535 -409.770167535 Force two-norm initial, final = 0.951859 4.89351e-06 Force max component initial, final = 0.901013 1.93842e-06 Final line search alpha, max atom move = 1 1.93842e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63409 | 0.63409 | 0.63409 | 0.0 | 77.64 Neigh | 0.039043 | 0.039043 | 0.039043 | 0.0 | 4.78 Comm | 0.041835 | 0.041835 | 0.041835 | 0.0 | 5.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.1011 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 190965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190965 -409.70579 -409.70579 259.11244 -127.79284 11.463054 893.6671 -409.70579 0 191000 -409.7089 -409.7089 -9.9475694 -39.900925 -27.309771 37.367988 -409.7089 0 191100 -409.70903 -409.70903 0.53067529 0.46377186 0.058684742 1.0695693 -409.70903 0 191200 -409.70903 -409.70903 0.49120939 -0.42900399 1.5314013 0.37123088 -409.70903 0 191300 -409.70903 -409.70903 0.073121814 0.041763714 0.21520104 -0.037599314 -409.70903 0 191400 -409.70903 -409.70903 0.00086733896 -0.002506351 0.0034292205 0.0016791474 -409.70903 0 191500 -409.70903 -409.70903 0.00024803632 0.00027445808 0.00026502263 0.00020462824 -409.70903 0 191600 -409.70903 -409.70903 3.6568514e-07 2.1072194e-06 1.4546716e-08 -1.0247107e-06 -409.70903 0 191700 -409.70903 -409.70903 2.5980085e-08 -6.9253799e-07 3.7077822e-07 3.9970003e-07 -409.70903 0 191774 -409.70903 -409.70903 -2.0270072e-08 -1.3962895e-08 -3.8420458e-10 -4.6463116e-08 -409.70903 0 Loop time of 1.25751 on 1 procs for 809 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 = -409.70579485 -409.709030803 -409.709030803 Force two-norm initial, final = 0.809028 5.92978e-11 Force max component initial, final = 0.766035 3.98233e-11 Final line search alpha, max atom move = 1 3.98233e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 80.24 Neigh | 0.027883 | 0.027883 | 0.027883 | 0.0 | 2.22 Comm | 0.10049 | 0.10049 | 0.10049 | 0.0 | 7.99 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1192 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 64 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 : 191774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191774 -409.65743 -409.65743 210.89154 -94.56267 6.0911544 721.14613 -409.65743 0 191800 -409.65936 -409.65936 -10.0578 0.077563684 -4.4626486 -25.788316 -409.65936 0 191900 -409.65954 -409.65954 -1.6315223 -3.7111323 -2.5898851 1.4064506 -409.65954 0 192000 -409.65954 -409.65954 -1.149281 0.9762609 -2.5684864 -1.8556175 -409.65954 0 192100 -409.65954 -409.65954 -0.96185081 0.458819 -1.8648909 -1.4794805 -409.65954 0 192200 -409.65954 -409.65954 -0.008080967 -0.029717349 0.080517166 -0.075042719 -409.65954 0 192300 -409.65954 -409.65954 -0.015084594 -0.015513373 -0.0031559027 -0.026584507 -409.65954 0 192400 -409.65954 -409.65954 0.00052366239 0.00064508674 -0.0037595008 0.0046854012 -409.65954 0 192500 -409.65954 -409.65954 -1.8622352e-05 -1.5964423e-05 -3.0194553e-05 -9.7080815e-06 -409.65954 0 192600 -409.65954 -409.65954 9.7852607e-11 -5.3964634e-09 2.6252468e-09 3.0647744e-09 -409.65954 0 192628 -409.65954 -409.65954 1.9389421e-09 7.8149494e-09 -1.0044718e-08 8.0465954e-09 -409.65954 0 Loop time of 1.17001 on 1 procs for 854 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 = -409.657427999 -409.659540854 -409.659540854 Force two-norm initial, final = 0.651855 1.30542e-11 Force max component initial, final = 0.618303 8.61384e-12 Final line search alpha, max atom move = 1 8.61384e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 85.51 Neigh | 0.046008 | 0.046008 | 0.046008 | 0.0 | 3.93 Comm | 0.047333 | 0.047333 | 0.047333 | 0.0 | 4.05 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.07 Other | | 0.07521 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 192628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192628 -409.62029 -409.62029 166.26552 -48.429297 1.8142476 545.41161 -409.62029 0 192700 -409.6215 -409.6215 -2.0791742 -2.504578 -1.5305164 -2.2024282 -409.6215 0 192800 -409.62151 -409.62151 0.29368828 1.086427 0.046435074 -0.25179723 -409.62151 0 192900 -409.62151 -409.62151 -0.19243758 -0.32325632 0.18416168 -0.43821811 -409.62151 0 193000 -409.62151 -409.62151 -0.10461402 -0.11007066 -0.10087586 -0.10289555 -409.62151 0 193073 -409.62151 -409.62151 -0.013224818 0.025772821 -0.092176209 0.026728934 -409.62151 0 Loop time of 0.765394 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 = -409.620291187 -409.621514942 -409.621514942 Force two-norm initial, final = 0.491149 8.73019e-05 Force max component initial, final = 0.467722 7.9059e-05 Final line search alpha, max atom move = 1 7.9059e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59598 | 0.59598 | 0.59598 | 0.0 | 77.87 Neigh | 0.068979 | 0.068979 | 0.068979 | 0.0 | 9.01 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 1.71 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.06 Other | | 0.0868 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 193073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193073 -409.59473 -409.59473 119.19291 -9.4993498 -0.82058439 367.89867 -409.59473 0 193100 -409.59525 -409.59525 12.893572 11.590809 10.920085 16.169822 -409.59525 0 193200 -409.5953 -409.5953 0.17864575 -1.0672851 0.89554717 0.70767514 -409.5953 0 193300 -409.5953 -409.5953 -0.77201741 -0.12507022 -1.6883643 -0.5026177 -409.5953 0 193400 -409.5953 -409.5953 -0.037817782 -0.10147678 -0.027611003 0.015634435 -409.5953 0 193500 -409.5953 -409.5953 -0.00014743128 -0.00020394555 -0.00013608323 -0.00010226505 -409.5953 0 193600 -409.5953 -409.5953 -3.4665891e-07 -2.8224744e-06 -4.2592038e-07 2.2084181e-06 -409.5953 0 193621 -409.5953 -409.5953 5.0495625e-05 4.6637578e-05 5.1151383e-05 5.3697912e-05 -409.5953 0 Loop time of 0.973161 on 1 procs for 548 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 = -409.594727483 -409.595298017 -409.595298017 Force two-norm initial, final = 0.330512 7.52467e-08 Force max component initial, final = 0.315544 4.60554e-08 Final line search alpha, max atom move = 1 4.60554e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82972 | 0.82972 | 0.82972 | 0.0 | 85.26 Neigh | 0.049593 | 0.049593 | 0.049593 | 0.0 | 5.10 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 1.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.07668 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 193621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193621 -409.58164 -409.58164 64.564148 9.2488435 -4.3460802 188.78968 -409.58164 0 193700 -409.58179 -409.58179 1.2899851 4.4821571 -1.4683011 0.85609925 -409.58179 0 193800 -409.5818 -409.5818 -0.24748893 -1.8211966 0.25129519 0.82743463 -409.5818 0 193900 -409.5818 -409.5818 -0.24661431 0.73842736 -0.85845579 -0.6198145 -409.5818 0 194000 -409.5818 -409.5818 -0.0051466622 0.0026551275 0.1209572 -0.13905231 -409.5818 0 194100 -409.5818 -409.5818 -0.00031036817 -0.0027624832 0.0032151337 -0.001383755 -409.5818 0 194200 -409.5818 -409.5818 1.3497952e-06 1.5537324e-06 -3.9069285e-05 4.1564938e-05 -409.5818 0 194251 -409.5818 -409.5818 -6.1159209e-07 4.9878154e-06 1.1704139e-06 -7.9930057e-06 -409.5818 0 Loop time of 0.555624 on 1 procs for 630 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 = -409.58163694 -409.581795495 -409.581795495 Force two-norm initial, final = 0.170135 9.19042e-09 Force max component initial, final = 0.161942 6.85628e-09 Final line search alpha, max atom move = 1 6.85628e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46396 | 0.46396 | 0.46396 | 0.0 | 83.50 Neigh | 0.0093179 | 0.0093179 | 0.0093179 | 0.0 | 1.68 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 6.39 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04615 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 194251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194251 -409.58177 -409.58177 5.4269385 15.119563 -10.240247 11.4015 -409.58177 0 194300 -409.58178 -409.58178 -0.15583429 -0.24597496 0.2015876 -0.42311552 -409.58178 0 194400 -409.58178 -409.58178 -0.20635437 0.090976419 -0.63046137 -0.079578148 -409.58178 0 194500 -409.58178 -409.58178 -0.13617414 0.10407706 -0.29894568 -0.21365381 -409.58178 0 194600 -409.58178 -409.58178 -0.013652223 -0.0085855387 -0.025315051 -0.0070560797 -409.58178 0 194700 -409.58178 -409.58178 -0.0013236263 -0.010878282 0.0072109212 -0.00030351847 -409.58178 0 194800 -409.58178 -409.58178 -2.2537857e-05 3.1778165e-06 -1.6614819e-06 -6.9129904e-05 -409.58178 0 194900 -409.58178 -409.58178 5.4143948e-08 1.1031716e-07 2.3894109e-07 -1.868264e-07 -409.58178 0 195000 -409.58178 -409.58178 2.9642514e-08 2.6819638e-08 2.4331274e-08 3.7776631e-08 -409.58178 0 195031 -409.58178 -409.58178 7.7931977e-09 5.0525029e-09 -1.2475832e-09 1.9574673e-08 -409.58178 0 Loop time of 0.645505 on 1 procs for 780 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.581767048 -409.581776978 -409.581776978 Force two-norm initial, final = 0.0226536 1.75996e-11 Force max component initial, final = 0.0129702 1.6792e-11 Final line search alpha, max atom move = 1 1.6792e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55731 | 0.55731 | 0.55731 | 0.0 | 86.34 Neigh | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.32 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 3.01 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.06579 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 195031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195031 -409.59496 -409.59496 -53.520038 16.906838 -15.440053 -162.0269 -409.59496 0 195100 -409.59508 -409.59508 0.80078487 0.97229647 0.72751874 0.70253941 -409.59508 0 195200 -409.59509 -409.59509 -0.65079706 0.72267497 -0.27230731 -2.4027589 -409.59509 0 195300 -409.59509 -409.59509 -0.020258146 -0.039005479 0.082348349 -0.10411731 -409.59509 0 195400 -409.59509 -409.59509 0.00017083421 -0.0061515561 -0.0080401039 0.014704163 -409.59509 0 195500 -409.59509 -409.59509 -0.0015740869 -0.0018258009 -0.0007150137 -0.0021814461 -409.59509 0 195586 -409.59509 -409.59509 1.4667675e-07 1.7436603e-07 4.1284007e-07 -1.4717585e-07 -409.59509 0 Loop time of 0.944432 on 1 procs for 555 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 = -409.594956372 -409.595085835 -409.595085835 Force two-norm initial, final = 0.147932 2.28316e-09 Force max component initial, final = 0.138994 5.20795e-10 Final line search alpha, max atom move = 1 5.20795e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81806 | 0.81806 | 0.81806 | 0.0 | 86.62 Neigh | 0.00792 | 0.00792 | 0.00792 | 0.0 | 0.84 Comm | 0.030924 | 0.030924 | 0.030924 | 0.0 | 3.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.08682 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 195586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195586 -409.62019 -409.62019 -107.72471 25.78212 -16.984774 -331.97148 -409.62019 0 195600 -409.62063 -409.62063 -13.868166 62.459268 -26.030205 -78.03356 -409.62063 0 195700 -409.62069 -409.62069 0.85192764 -5.5055514 5.858054 2.2032803 -409.62069 0 195800 -409.62069 -409.62069 0.14137666 0.13541576 0.1466142 0.14210003 -409.62069 0 195900 -409.62069 -409.62069 -1.7502693e-05 -5.1649349e-05 -7.1515996e-05 7.0657266e-05 -409.62069 0 196000 -409.62069 -409.62069 -6.5475376e-08 -3.8376429e-06 3.7326476e-06 -9.1430768e-08 -409.62069 0 196070 -409.62069 -409.62069 3.8796824e-08 5.263466e-08 1.7631614e-08 4.6124198e-08 -409.62069 0 Loop time of 0.421779 on 1 procs for 484 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 = -409.620185661 -409.620688369 -409.620688369 Force two-norm initial, final = 0.299999 6.5426e-11 Force max component initial, final = 0.284766 4.51442e-11 Final line search alpha, max atom move = 1 4.51442e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35738 | 0.35738 | 0.35738 | 0.0 | 84.73 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.53 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03635 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 196070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196070 -409.65649 -409.65649 -155.35188 52.810929 -16.476945 -502.38962 -409.65649 0 196100 -409.65753 -409.65753 50.826519 4.9875951 79.308626 68.183335 -409.65753 0 196200 -409.65761 -409.65761 2.5770896 2.7445609 6.6045608 -1.6178528 -409.65761 0 196300 -409.65761 -409.65761 0.42330792 0.46700849 0.91631348 -0.11339821 -409.65761 0 196400 -409.65761 -409.65761 0.2024783 0.42551495 0.23079021 -0.048870261 -409.65761 0 196500 -409.65761 -409.65761 -0.0024786395 -0.0085930773 0.0084781659 -0.0073210071 -409.65761 0 196600 -409.65761 -409.65761 -0.0016390177 -0.00074766628 -0.0020305901 -0.0021387966 -409.65761 0 196700 -409.65761 -409.65761 -9.652367e-06 -4.3200669e-05 -2.6875406e-06 1.6931109e-05 -409.65761 0 196800 -409.65761 -409.65761 -3.1438011e-09 2.6428031e-07 2.6487497e-08 -3.0019922e-07 -409.65761 0 196894 -409.65761 -409.65761 2.5526416e-09 5.7646073e-09 6.6179723e-10 1.2315204e-09 -409.65761 0 Loop time of 0.63058 on 1 procs for 824 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 = -409.656487531 -409.657607331 -409.657607331 Force two-norm initial, final = 0.453353 5.87124e-12 Force max component initial, final = 0.430906 4.94336e-12 Final line search alpha, max atom move = 1 4.94336e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52762 | 0.52762 | 0.52762 | 0.0 | 83.67 Neigh | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.15 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 3.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.06133 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 196894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196894 -409.70377 -409.70377 -203.55258 86.235134 -17.77448 -679.1184 -409.70377 0 196900 -409.70519 -409.70519 112.2081 51.152829 211.51343 73.958048 -409.70519 0 197000 -409.70577 -409.70577 5.7502043 21.049966 -0.46443411 -3.3349186 -409.70577 0 197100 -409.70578 -409.70578 -1.360216 -0.93651912 -1.8223818 -1.3217471 -409.70578 0 197200 -409.70578 -409.70578 -1.607027 -0.91963499 -1.7960497 -2.1053964 -409.70578 0 197300 -409.70578 -409.70578 0.11722431 -0.010849012 0.43301913 -0.070497192 -409.70578 0 197400 -409.70578 -409.70578 0.080740642 -0.034802723 0.35017239 -0.073147739 -409.70578 0 197500 -409.70578 -409.70578 0.045985459 -0.055752187 0.1748752 0.018833367 -409.70578 0 197600 -409.70578 -409.70578 0.0057086154 0.0058320508 0.0057409339 0.0055528616 -409.70578 0 197700 -409.70578 -409.70578 -4.0805318e-07 9.2360518e-06 7.1486372e-06 -1.7608849e-05 -409.70578 0 197800 -409.70578 -409.70578 6.6086925e-09 -1.635463e-07 1.01857e-07 8.1515371e-08 -409.70578 0 197866 -409.70578 -409.70578 -5.1742567e-09 -7.5852214e-09 -4.4065278e-09 -3.5310208e-09 -409.70578 0 Loop time of 0.878704 on 1 procs for 972 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 = -409.703769417 -409.705777498 -409.705777498 Force two-norm initial, final = 0.612448 9.3389e-12 Force max component initial, final = 0.5824 6.50306e-12 Final line search alpha, max atom move = 1 6.50306e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 83.67 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 3.29 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 4.34 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.12 Other | | 0.07524 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 197866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197866 -409.76283 -409.76283 -257.54269 106.17484 -21.759116 -857.04378 -409.76283 0 197900 -409.76581 -409.76581 -18.367609 -45.17381 24.339502 -34.268518 -409.76581 0 198000 -409.76601 -409.76601 -4.4111964 -10.277703 0.27840271 -3.2342894 -409.76601 0 198100 -409.76601 -409.76601 -0.68322803 -0.90972065 0.51625826 -1.6562217 -409.76601 0 198200 -409.76601 -409.76601 -0.72394349 -2.5649075 -0.16907394 0.56215097 -409.76601 0 198300 -409.76601 -409.76601 0.056902181 0.088137712 0.023133216 0.059435614 -409.76601 0 198400 -409.76601 -409.76601 0.00030043448 0.0019403277 0.0012992521 -0.0023382763 -409.76601 0 198500 -409.76601 -409.76601 -5.4263109e-05 -0.00035201026 0.00020252659 -1.3305664e-05 -409.76601 0 198600 -409.76601 -409.76601 1.1278716e-07 3.4338894e-06 3.3865763e-06 -6.4821042e-06 -409.76601 0 198648 -409.76601 -409.76601 -8.1765907e-09 -9.2386128e-09 -7.4027607e-09 -7.8883987e-09 -409.76601 0 Loop time of 0.939247 on 1 procs for 782 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 = -409.762833544 -409.766010925 -409.766010925 Force two-norm initial, final = 0.771221 1.42718e-11 Force max component initial, final = 0.734836 7.91826e-12 Final line search alpha, max atom move = 1 7.91826e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72368 | 0.72368 | 0.72368 | 0.0 | 77.05 Neigh | 0.04864 | 0.04864 | 0.04864 | 0.0 | 5.18 Comm | 0.069744 | 0.069744 | 0.069744 | 0.0 | 7.43 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.08 Other | | 0.09626 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 77 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 : 198648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198648 -409.83459 -409.83459 -309.40317 112.20194 -25.085092 -1015.3264 -409.83459 0 198700 -409.83893 -409.83893 36.062916 13.407667 19.747818 75.033264 -409.83893 0 198800 -409.83909 -409.83909 1.8997988 -5.0562689 3.8235441 6.9321211 -409.83909 0 198900 -409.83909 -409.83909 0.62429459 0.83887216 -0.12864366 1.1626553 -409.83909 0 199000 -409.83909 -409.83909 0.055859738 0.077283104 -0.26709772 0.35739383 -409.83909 0 199100 -409.83909 -409.83909 0.0064853155 -0.0021819312 -0.018036118 0.039673996 -409.83909 0 199200 -409.83909 -409.83909 0.0064190516 0.0073888621 0.027951549 -0.016083256 -409.83909 0 199232 -409.83909 -409.83909 -0.0014214619 0.005012584 0.004492722 -0.013769692 -409.83909 0 Loop time of 0.703532 on 1 procs for 584 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 = -409.834590672 -409.839091616 -409.839091616 Force two-norm initial, final = 0.911987 2.89828e-05 Force max component initial, final = 0.870322 1.18047e-05 Final line search alpha, max atom move = 1 1.18047e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58064 | 0.58064 | 0.58064 | 0.0 | 82.53 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 4.05 Comm | 0.029944 | 0.029944 | 0.029944 | 0.0 | 4.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.08 Other | | 0.06376 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 199232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199232 -409.91886 -409.91886 -347.20728 113.81899 -24.357533 -1131.0833 -409.91886 0 199300 -409.92445 -409.92445 38.38855 35.722167 54.277775 25.165708 -409.92445 0 199400 -409.92459 -409.92459 -4.3097313 -16.0801 -3.9144329 7.065339 -409.92459 0 199500 -409.92459 -409.92459 2.57617 1.8397216 1.8576734 4.0311149 -409.92459 0 199600 -409.92459 -409.92459 0.55682546 1.6841469 -1.3108995 1.2972289 -409.92459 0 199700 -409.92459 -409.92459 0.021036884 0.068731011 -0.034622075 0.029001714 -409.92459 0 199800 -409.92459 -409.92459 0.10587806 0.072908542 0.19966036 0.045065278 -409.92459 0 199900 -409.92459 -409.92459 0.017776106 0.040159235 0.0089553277 0.0042137556 -409.92459 0 199954 -409.92459 -409.92459 5.8613517e-05 -0.00025936902 -0.00057572868 0.0010109382 -409.92459 0 Loop time of 0.602513 on 1 procs for 722 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 = -409.918862372 -409.924590108 -409.924590108 Force two-norm initial, final = 1.01601 8.31726e-06 Force max component initial, final = 0.969248 1.81205e-06 Final line search alpha, max atom move = 1 1.81205e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48974 | 0.48974 | 0.48974 | 0.0 | 81.28 Neigh | 0.031673 | 0.031673 | 0.031673 | 0.0 | 5.26 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.38 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.12 Other | | 0.05989 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 199954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199954 -410.01374 -410.01374 -370.75448 105.43048 -21.923118 -1195.7708 -410.01374 0 200000 -410.02008 -410.02008 47.624198 45.77921 91.364891 5.7284913 -410.02008 0 200100 -410.02039 -410.02039 2.5511608 -1.6360198 5.5464429 3.7430594 -410.02039 0 200200 -410.02039 -410.02039 0.72155421 0.91806595 3.2562346 -2.0096379 -410.02039 0 200300 -410.02039 -410.02039 -1.2300949e-05 0.0013378251 0.0012767194 -0.0026514473 -410.02039 0 200400 -410.02039 -410.02039 -1.5082826e-06 -7.98394e-06 -1.8938366e-05 2.2397458e-05 -410.02039 0 200500 -410.02039 -410.02039 1.0310216e-07 3.2846362e-07 -3.2076584e-07 3.016087e-07 -410.02039 0 200556 -410.02039 -410.02039 1.4085467e-10 1.5787585e-09 -3.8343455e-10 -7.7275999e-10 -410.02039 0 Loop time of 0.898252 on 1 procs for 602 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 = -410.013735756 -410.020388757 -410.020388757 Force two-norm initial, final = 1.07527 3.96745e-12 Force max component initial, final = 1.02433 1.35167e-12 Final line search alpha, max atom move = 1 1.35167e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73251 | 0.73251 | 0.73251 | 0.0 | 81.55 Neigh | 0.064962 | 0.064962 | 0.064962 | 0.0 | 7.23 Comm | 0.03679 | 0.03679 | 0.03679 | 0.0 | 4.10 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.06329 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 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 : 200556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200556 -410.11572 -410.11572 -382.48226 77.882216 -15.702021 -1209.627 -410.11572 0 200600 -410.12263 -410.12263 9.5733853 62.585277 -23.798112 -10.067009 -410.12263 0 200700 -410.12284 -410.12284 0.77008353 2.9514505 0.7116918 -1.3528917 -410.12284 0 200800 -410.12285 -410.12285 -0.10518273 0.73076878 1.1254682 -2.1717852 -410.12285 0 200900 -410.12285 -410.12285 -0.30902374 0.60388135 -1.2518304 -0.27912213 -410.12285 0 201000 -410.12285 -410.12285 0.046937823 0.031383616 0.045041736 0.064388118 -410.12285 0 201100 -410.12285 -410.12285 -0.00014134088 -0.0014369808 -0.0012289743 0.0022419325 -410.12285 0 201173 -410.12285 -410.12285 -0.00016776078 -5.6160513e-05 -0.00034066924 -0.00010645258 -410.12285 0 Loop time of 1.00981 on 1 procs for 617 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 = -410.11571903 -410.122846712 -410.122846712 Force two-norm initial, final = 1.08886 3.10207e-07 Force max component initial, final = 1.03585 2.91632e-07 Final line search alpha, max atom move = 1 2.91632e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.771 | 0.771 | 0.771 | 0.0 | 76.35 Neigh | 0.11273 | 0.11273 | 0.11273 | 0.0 | 11.16 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 1.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1076 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 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 : 201173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201173 -410.21978 -410.21978 -374.66638 39.124523 4.4515416 -1167.5752 -410.21978 0 201200 -410.22618 -410.22618 25.456398 -36.236266 56.434029 56.171431 -410.22618 0 201300 -410.22673 -410.22673 -2.6184802 0.1461161 -1.4684431 -6.5331136 -410.22673 0 201400 -410.22674 -410.22674 0.29805352 -0.30955132 -3.0572087 4.2609205 -410.22674 0 201500 -410.22674 -410.22674 -0.30862287 -0.46037348 -0.028184632 -0.4373105 -410.22674 0 201600 -410.22674 -410.22674 0.0031590409 0.033941542 -0.047446444 0.022982025 -410.22674 0 201626 -410.22674 -410.22674 0.021155226 -0.015363809 0.036343235 0.042486251 -410.22674 0 Loop time of 0.730159 on 1 procs for 453 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 = -410.219779952 -410.22673818 -410.22673818 Force two-norm initial, final = 1.05243 5.00596e-05 Force max component initial, final = 0.999495 3.63778e-05 Final line search alpha, max atom move = 1 3.63778e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57743 | 0.57743 | 0.57743 | 0.0 | 79.08 Neigh | 0.065009 | 0.065009 | 0.065009 | 0.0 | 8.90 Comm | 0.041379 | 0.041379 | 0.041379 | 0.0 | 5.67 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.06 Other | | 0.04578 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 201626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201626 -410.3192 -410.3192 -342.09274 -6.5454346 43.421031 -1063.1538 -410.3192 0 201700 -410.32517 -410.32517 -82.277548 -132.68827 -17.249669 -96.894702 -410.32517 0 201800 -410.32523 -410.32523 12.232909 16.691269 5.5428335 14.464625 -410.32523 0 201900 -410.32523 -410.32523 -0.21033914 -0.52665283 -0.13741836 0.033053765 -410.32523 0 202000 -410.32523 -410.32523 -0.051637414 0.15618693 -1.0483051 0.73720588 -410.32523 0 202100 -410.32523 -410.32523 0.00044020137 -0.0015418951 0.0045365901 -0.0016740909 -410.32523 0 202200 -410.32523 -410.32523 -0.00022580315 -0.0001380545 -0.00057660878 3.7253821e-05 -410.32523 0 202300 -410.32523 -410.32523 3.1836788e-06 1.1709683e-05 9.1385529e-07 -3.0725018e-06 -410.32523 0 202400 -410.32523 -410.32523 1.0465382e-09 -4.7478948e-09 -1.174757e-09 9.0622664e-09 -410.32523 0 202492 -410.32523 -410.32523 -8.1854331e-09 -5.6196049e-09 -8.4052214e-09 -1.0531473e-08 -410.32523 0 Loop time of 0.800262 on 1 procs for 866 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 = -410.319204422 -410.325227821 -410.325227821 Force two-norm initial, final = 0.960944 1.47487e-11 Force max component initial, final = 0.909814 9.01448e-12 Final line search alpha, max atom move = 1 9.01448e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63036 | 0.63036 | 0.63036 | 0.0 | 78.77 Neigh | 0.029532 | 0.029532 | 0.029532 | 0.0 | 3.69 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 2.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.1163 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 202492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202492 -410.40612 -410.40612 -285.79667 -62.723675 97.196598 -891.86293 -410.40612 0 202500 -410.40935 -410.40935 114.91051 -1.1965526 231.83425 114.09382 -410.40935 0 202600 -410.41052 -410.41052 17.628791 23.294315 14.31415 15.277907 -410.41052 0 202700 -410.41053 -410.41053 1.5943576 0.35434166 2.4496721 1.9790592 -410.41053 0 202800 -410.41053 -410.41053 0.89836611 1.4196774 -0.18720322 1.4626242 -410.41053 0 202900 -410.41053 -410.41053 -0.1507884 0.06182823 0.14483219 -0.65902562 -410.41053 0 203000 -410.41053 -410.41053 -0.19997695 -0.42379517 0.0275308 -0.2036665 -410.41053 0 203100 -410.41053 -410.41053 -0.046300239 -0.061024001 0.24781345 -0.32569016 -410.41053 0 203200 -410.41053 -410.41053 0.00077877398 -0.047524197 0.0048540461 0.045006473 -410.41053 0 203300 -410.41053 -410.41053 -0.003140855 0.00083556154 -0.010487863 0.00022973685 -410.41053 0 203400 -410.41053 -410.41053 -0.00021336587 -0.00019361592 -0.00030954409 -0.00013693759 -410.41053 0 203500 -410.41053 -410.41053 -3.1628432e-06 6.4995599e-06 4.8351663e-05 -6.4339752e-05 -410.41053 0 203600 -410.41053 -410.41053 -1.1697765e-08 1.9496404e-07 -5.570939e-09 -2.2448639e-07 -410.41053 0 203640 -410.41053 -410.41053 1.1739383e-08 8.6488733e-09 1.9415766e-08 7.153511e-09 -410.41053 0 Loop time of 1.10726 on 1 procs for 1148 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406123278 -410.410529363 -410.410529363 Force two-norm initial, final = 0.813399 2.37423e-11 Force max component initial, final = 0.763013 1.66053e-11 Final line search alpha, max atom move = 1 1.66053e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90743 | 0.90743 | 0.90743 | 0.0 | 81.95 Neigh | 0.057531 | 0.057531 | 0.057531 | 0.0 | 5.20 Comm | 0.030628 | 0.030628 | 0.030628 | 0.0 | 2.77 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.10 Other | | 0.1103 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 203640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203640 -410.47281 -410.47281 -208.70729 -129.1544 158.75773 -655.72519 -410.47281 0 203700 -410.47525 -410.47525 -25.65063 -27.348122 -26.56298 -23.040787 -410.47525 0 203800 -410.4753 -410.4753 0.095554891 -0.84795138 0.070396094 1.06422 -410.4753 0 203900 -410.4753 -410.4753 0.33090494 0.22048645 -0.022082834 0.79431119 -410.4753 0 204000 -410.4753 -410.4753 -0.0091535937 -0.0036573363 -0.023791531 -1.1913348e-05 -410.4753 0 204100 -410.4753 -410.4753 0.024704086 0.029435857 0.041642691 0.0030337105 -410.4753 0 204138 -410.4753 -410.4753 -2.4274992e-05 -0.00045646024 0.00018175639 0.00020187888 -410.4753 0 Loop time of 0.527841 on 1 procs for 498 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 = -410.472810326 -410.475297886 -410.475297886 Force two-norm initial, final = 0.62051 9.93686e-07 Force max component initial, final = 0.560862 3.90356e-07 Final line search alpha, max atom move = 1 3.90356e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44233 | 0.44233 | 0.44233 | 0.0 | 83.80 Neigh | 0.033037 | 0.033037 | 0.033037 | 0.0 | 6.26 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.62 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.03807 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 204138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204138 -410.51358 -410.51358 -117.66314 -199.15199 219.68012 -373.51755 -410.51358 0 204200 -410.51446 -410.51446 -1.7559781 -1.0215621 -0.48861568 -3.7577565 -410.51446 0 204300 -410.51447 -410.51447 -1.9157357 -3.1626604 -1.9117281 -0.67281861 -410.51447 0 204400 -410.51447 -410.51447 0.19692342 -0.19516366 0.47484073 0.31109318 -410.51447 0 204500 -410.51447 -410.51447 -0.35194353 -0.13278551 -0.60695555 -0.31608953 -410.51447 0 204502 -410.51447 -410.51447 0.00029441505 -0.019189813 -0.0053778869 0.025450945 -410.51447 0 Loop time of 0.29886 on 1 procs for 364 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 = -410.513576278 -410.514470563 -410.514470563 Force two-norm initial, final = 0.425142 7.29055e-05 Force max component initial, final = 0.319429 2.17676e-05 Final line search alpha, max atom move = 1 2.17676e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24713 | 0.24713 | 0.24713 | 0.0 | 82.69 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 5.06 Comm | 0.0096598 | 0.0096598 | 0.0096598 | 0.0 | 3.23 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.11 Other | | 0.02652 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 39 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 : 204502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204502 -410.52667 -410.52667 -26.94804 -264.65761 269.7102 -85.896718 -410.52667 0 204600 -410.5268 -410.5268 -3.241032 -4.252892 -3.1886386 -2.2815654 -410.5268 0 204700 -410.5268 -410.5268 -0.25847736 -0.16049346 -0.64640679 0.031468172 -410.5268 0 204740 -410.5268 -410.5268 -0.0074744722 -0.0475301 -0.0024285872 0.027535271 -410.5268 0 Loop time of 0.265 on 1 procs for 238 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 = -410.526665447 -410.526802392 -410.526802392 Force two-norm initial, final = 0.333729 4.71664e-05 Force max component initial, final = 0.230633 4.06515e-05 Final line search alpha, max atom move = 1 4.06515e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22564 | 0.22564 | 0.22564 | 0.0 | 85.15 Neigh | 0.0070429 | 0.0070429 | 0.0070429 | 0.0 | 2.66 Comm | 0.0077817 | 0.0077817 | 0.0077817 | 0.0 | 2.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.10 Other | | 0.02425 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 204740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204740 -410.51485 -410.51485 46.864907 -318.82672 300.03723 159.38422 -410.51485 0 204800 -410.51506 -410.51506 -0.4241262 15.466468 -3.2172766 -13.52157 -410.51506 0 204900 -410.51506 -410.51506 0.11474576 1.0993572 -0.22026253 -0.53485742 -410.51506 0 205000 -410.51506 -410.51506 -0.021467021 -0.013573779 0.26338778 -0.31421506 -410.51506 0 205100 -410.51506 -410.51506 -0.11018359 0.25731534 0.23550091 -0.82336701 -410.51506 0 205200 -410.51506 -410.51506 -0.0015970315 0.036382185 -0.023804346 -0.017368934 -410.51506 0 205221 -410.51506 -410.51506 0.0023326181 0.0041083374 0.0012586666 0.0016308503 -410.51506 0 Loop time of 0.402729 on 1 procs for 481 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 = -410.514850674 -410.515059944 -410.515059944 Force two-norm initial, final = 0.401275 4.14595e-06 Force max component initial, final = 0.272628 3.51415e-06 Final line search alpha, max atom move = 1 3.51415e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35124 | 0.35124 | 0.35124 | 0.0 | 87.22 Neigh | 0.0043573 | 0.0043573 | 0.0043573 | 0.0 | 1.08 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.03482 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 205221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205221 -410.47748 -410.47748 105.93236 15.512839 -59.24605 361.53028 -410.47748 0 205300 -410.47823 -410.47823 2.9018157 3.1731883 2.5441009 2.9881581 -410.47823 0 205400 -410.47823 -410.47823 0.022794221 0.28042148 0.22653558 -0.4385744 -410.47823 0 205500 -410.47823 -410.47823 0.46469978 0.48014785 0.22109046 0.69286102 -410.47823 0 205600 -410.47823 -410.47823 0.027443162 0.00065213605 0.040693358 0.040983993 -410.47823 0 205700 -410.47823 -410.47823 -3.8578404e-05 -2.7003631e-05 1.1613413e-05 -0.000100345 -410.47823 0 205800 -410.47823 -410.47823 3.3422215e-07 2.6610247e-06 -1.3069722e-06 -3.5138599e-07 -410.47823 0 205887 -410.47823 -410.47823 2.4957236e-07 2.490712e-07 2.258273e-07 2.7381859e-07 -410.47823 0 Loop time of 1.12718 on 1 procs for 666 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 = -410.477480754 -410.478232241 -410.478232241 Force two-norm initial, final = 0.334284 3.73273e-10 Force max component initial, final = 0.309154 2.34126e-10 Final line search alpha, max atom move = 1 2.34126e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95853 | 0.95853 | 0.95853 | 0.0 | 85.04 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.40 Comm | 0.032533 | 0.032533 | 0.032533 | 0.0 | 2.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.07 Other | | 0.1082 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 41 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 : 205887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205887 -410.44085 -410.44085 116.48176 -339.41426 280.11514 408.7444 -410.44085 0 205900 -410.44166 -410.44166 1.7053417 11.288781 71.379631 -77.552388 -410.44166 0 206000 -410.44179 -410.44179 -0.16455557 0.89810577 -0.9201055 -0.47166699 -410.44179 0 206100 -410.44179 -410.44179 1.1737753 -0.15476427 2.4484491 1.2276409 -410.44179 0 206200 -410.44179 -410.44179 0.042456298 -0.032040518 0.12299082 0.036418589 -410.44179 0 206300 -410.44179 -410.44179 -0.00024630196 -0.0036619817 0.0037130182 -0.00078994241 -410.44179 0 206400 -410.44179 -410.44179 -1.5161641e-07 -1.4174213e-07 -1.5138248e-07 -1.6172462e-07 -410.44179 0 206468 -410.44179 -410.44179 -4.2857517e-08 -1.12374e-07 -1.7347992e-08 1.1494467e-09 -410.44179 0 Loop time of 0.942302 on 1 procs for 581 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 = -410.440852986 -410.441794444 -410.441794444 Force two-norm initial, final = 0.528466 9.7683e-11 Force max component initial, final = 0.349554 9.61388e-11 Final line search alpha, max atom move = 1 9.61388e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 83.84 Neigh | 0.033511 | 0.033511 | 0.033511 | 0.0 | 3.56 Comm | 0.028308 | 0.028308 | 0.028308 | 0.0 | 3.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.08977 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 206468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206468 -410.39371 -410.39371 145.73192 -339.31301 271.52698 504.98177 -410.39371 0 206500 -410.395 -410.395 -80.426308 -82.340128 -61.421803 -97.516992 -410.395 0 206600 -410.39509 -410.39509 -0.54587241 -0.27979743 -0.2050731 -1.1527467 -410.39509 0 206700 -410.39509 -410.39509 -0.20831263 1.0654645 -0.35472317 -1.3356792 -410.39509 0 206800 -410.39509 -410.39509 0.017625979 -0.076428901 0.087947088 0.041359751 -410.39509 0 206900 -410.39509 -410.39509 -0.00024468664 -8.5748181e-05 -0.00071096237 6.2650617e-05 -410.39509 0 207000 -410.39509 -410.39509 -0.00022961927 -0.00075788276 -0.00018376103 0.00025278597 -410.39509 0 207037 -410.39509 -410.39509 4.4057249e-05 1.8010302e-05 4.3481306e-05 7.068014e-05 -410.39509 0 Loop time of 0.64095 on 1 procs for 569 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 = -410.393708855 -410.395089001 -410.395089001 Force two-norm initial, final = 0.590403 7.995e-08 Force max component initial, final = 0.43189 6.04421e-08 Final line search alpha, max atom move = 1 6.04421e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50762 | 0.50762 | 0.50762 | 0.0 | 79.20 Neigh | 0.045093 | 0.045093 | 0.045093 | 0.0 | 7.04 Comm | 0.028099 | 0.028099 | 0.028099 | 0.0 | 4.38 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.05949 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 207037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207037 -410.34311 -410.34311 167.06192 -296.43752 248.30206 549.32123 -410.34311 0 207100 -410.34463 -410.34463 27.871853 1.1690283 45.567002 36.879528 -410.34463 0 207200 -410.34466 -410.34466 -0.45522638 -0.41132521 -0.78770875 -0.16664518 -410.34466 0 207300 -410.34466 -410.34466 -0.046950708 -0.033775957 -0.055391569 -0.051684597 -410.34466 0 207400 -410.34466 -410.34466 0.022233226 -0.042293997 -0.12906587 0.23805955 -410.34466 0 207500 -410.34466 -410.34466 -1.0263913e-05 0.0003297992 -0.00065092343 0.00029033249 -410.34466 0 207600 -410.34466 -410.34466 -4.9756847e-09 1.5031192e-08 1.8841597e-07 -2.1837422e-07 -410.34466 0 207659 -410.34466 -410.34466 -1.4200587e-09 -3.1232496e-08 2.1107788e-08 5.8645314e-09 -410.34466 0 Loop time of 0.650597 on 1 procs for 622 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 = -410.343110611 -410.344658228 -410.344658228 Force two-norm initial, final = 0.597838 3.40764e-11 Force max component initial, final = 0.46986 2.67246e-11 Final line search alpha, max atom move = 1 2.67246e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56082 | 0.56082 | 0.56082 | 0.0 | 86.20 Neigh | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.41 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 2.38 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05792 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 207659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207659 -410.29468 -410.29468 186.34852 -207.31115 215.5665 550.79022 -410.29468 0 207700 -410.29607 -410.29607 -13.978493 -13.571175 -30.425179 2.0608751 -410.29607 0 207800 -410.29613 -410.29613 -2.5077043 -2.1864712 -2.3341629 -3.0024787 -410.29613 0 207900 -410.29613 -410.29613 -0.26207671 -0.60333024 -0.36668715 0.18378728 -410.29613 0 208000 -410.29613 -410.29613 -0.44372704 -0.32457527 -0.72106558 -0.28554025 -410.29613 0 208100 -410.29613 -410.29613 0.00086847945 -0.0025207833 0.00030306298 0.0048231587 -410.29613 0 208200 -410.29613 -410.29613 9.478923e-05 0.00018048223 -0.00023956121 0.00034344667 -410.29613 0 208300 -410.29613 -410.29613 9.4874451e-05 5.416423e-05 9.1721598e-05 0.00013873753 -410.29613 0 208400 -410.29613 -410.29613 1.3413701e-06 2.2987914e-06 2.7019172e-06 -9.7659812e-07 -410.29613 0 208442 -410.29613 -410.29613 -7.9905384e-09 -1.4574308e-08 -5.5553908e-09 -3.8419163e-09 -410.29613 0 Loop time of 0.756364 on 1 procs for 783 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294676641 -410.296132256 -410.296132256 Force two-norm initial, final = 0.559402 1.70677e-11 Force max component initial, final = 0.471173 1.24715e-11 Final line search alpha, max atom move = 1 1.24715e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63083 | 0.63083 | 0.63083 | 0.0 | 83.40 Neigh | 0.043842 | 0.043842 | 0.043842 | 0.0 | 5.80 Comm | 0.020354 | 0.020354 | 0.020354 | 0.0 | 2.69 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.06039 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 208442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208442 -410.25267 -410.25267 198.91587 -91.579338 177.31111 511.01585 -410.25267 0 208500 -410.25382 -410.25382 3.9710168 27.720043 -7.0262776 -8.7807149 -410.25382 0 208600 -410.25384 -410.25384 2.0308331 2.284855 2.1348619 1.6727823 -410.25384 0 208700 -410.25384 -410.25384 0.14275727 0.20479001 0.088951652 0.13453014 -410.25384 0 208800 -410.25384 -410.25384 0.024332067 0.036221028 0.012227949 0.024547225 -410.25384 0 208900 -410.25384 -410.25384 7.9032498e-06 0.00010641095 -8.3216412e-05 5.1521059e-07 -410.25384 0 209000 -410.25384 -410.25384 2.2539946e-08 -3.0605373e-08 1.8004181e-08 8.022103e-08 -410.25384 0 209019 -410.25384 -410.25384 -2.3387316e-09 7.3295463e-09 -4.7518371e-09 -9.593904e-09 -410.25384 0 Loop time of 0.721657 on 1 procs for 577 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 = -410.252669953 -410.253841394 -410.253841394 Force two-norm initial, final = 0.490258 1.13484e-11 Force max component initial, final = 0.437208 8.20775e-12 Final line search alpha, max atom move = 1 8.20775e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61243 | 0.61243 | 0.61243 | 0.0 | 84.86 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 4.66 Comm | 0.031458 | 0.031458 | 0.031458 | 0.0 | 4.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.04344 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 209019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209019 -410.21997 -410.21997 192.60969 12.504527 135.26258 430.06196 -410.21997 0 209100 -410.22075 -410.22075 -15.523357 -55.089115 26.445672 -17.926629 -410.22075 0 209200 -410.22075 -410.22075 -0.79057364 0.84606187 -2.2460816 -0.97170122 -410.22075 0 209300 -410.22075 -410.22075 -0.80771394 -0.8874709 -2.0347523 0.49908142 -410.22075 0 209400 -410.22075 -410.22075 -6.3555187e-05 -0.0012457997 0.00022400464 0.00083112946 -410.22075 0 209500 -410.22075 -410.22075 2.2111179e-05 3.1623281e-05 2.2118979e-05 1.2591278e-05 -410.22075 0 209600 -410.22075 -410.22075 -1.2177631e-07 -2.8020463e-08 -1.431516e-07 -1.9415688e-07 -410.22075 0 209620 -410.22075 -410.22075 -1.959623e-08 9.5533708e-09 -1.8459293e-08 -4.9882767e-08 -410.22075 0 Loop time of 0.469804 on 1 procs for 601 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 = -410.219971835 -410.220751075 -410.220751075 Force two-norm initial, final = 0.402204 4.94827e-11 Force max component initial, final = 0.368001 4.26836e-11 Final line search alpha, max atom move = 1 4.26836e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38659 | 0.38659 | 0.38659 | 0.0 | 82.29 Neigh | 0.020624 | 0.020624 | 0.020624 | 0.0 | 4.39 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 3.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.04644 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 209620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209620 -410.1983 -410.1983 153.4166 60.46414 88.013334 311.77232 -410.1983 0 209700 -410.19868 -410.19868 22.711517 3.263786 23.644416 41.226349 -410.19868 0 209800 -410.19868 -410.19868 0.35129197 0.14494098 -0.093484785 1.0024197 -410.19868 0 209900 -410.19868 -410.19868 0.40459792 0.14822205 0.40801479 0.65755693 -410.19868 0 210000 -410.19868 -410.19868 -0.0031374471 0.076282293 -0.082963113 -0.0027315217 -410.19868 0 210100 -410.19868 -410.19868 -1.274571e-06 2.9272983e-07 -2.6237194e-06 -1.4927235e-06 -410.19868 0 210200 -410.19868 -410.19868 9.487466e-08 3.9871742e-07 -1.1202191e-07 -2.0715283e-09 -410.19868 0 210254 -410.19868 -410.19868 2.6225961e-08 -1.98268e-09 3.97288e-08 4.0931764e-08 -410.19868 0 Loop time of 0.481846 on 1 procs for 634 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 = -410.198303369 -410.198679868 -410.198679868 Force two-norm initial, final = 0.292092 4.93943e-11 Force max component initial, final = 0.26682 3.50302e-11 Final line search alpha, max atom move = 1 3.50302e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40077 | 0.40077 | 0.40077 | 0.0 | 83.17 Neigh | 0.019153 | 0.019153 | 0.019153 | 0.0 | 3.97 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 3.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.11 Other | | 0.04598 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 210254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210254 -410.18843 -410.18843 83.555885 45.808746 35.534871 169.32404 -410.18843 0 210300 -410.18851 -410.18851 -1.2633157 -1.7425006 -4.6506816 2.6032352 -410.18851 0 210400 -410.18852 -410.18852 -0.11609941 -0.071123814 0.017078085 -0.29425251 -410.18852 0 210500 -410.18852 -410.18852 -0.024074205 -0.042544345 -0.010796689 -0.018881579 -410.18852 0 210575 -410.18852 -410.18852 0.0085361365 0.00019349488 0.0071928596 0.018222055 -410.18852 0 Loop time of 0.253647 on 1 procs for 321 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 = -410.188425342 -410.188515477 -410.188515477 Force two-norm initial, final = 0.156831 2.56362e-05 Force max component initial, final = 0.144927 1.55966e-05 Final line search alpha, max atom move = 1 1.55966e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21215 | 0.21215 | 0.21215 | 0.0 | 83.64 Neigh | 0.0086796 | 0.0086796 | 0.0086796 | 0.0 | 3.42 Comm | 0.0082924 | 0.0082924 | 0.0082924 | 0.0 | 3.27 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.12 Other | | 0.02416 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 210575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210575 -410.19033 -410.19033 0.49680887 1.9260201 -18.145552 17.709958 -410.19033 0 210600 -410.19035 -410.19035 -0.13693258 -3.1796924 -0.97117116 3.7400658 -410.19035 0 210700 -410.19035 -410.19035 0.14092623 -0.072715125 0.22271127 0.27278253 -410.19035 0 210800 -410.19035 -410.19035 0.019227596 0.016702357 0.049478838 -0.0084984083 -410.19035 0 210900 -410.19035 -410.19035 8.6690723e-07 -8.8469286e-06 -1.6442775e-06 1.3091928e-05 -410.19035 0 211000 -410.19035 -410.19035 -5.0578022e-09 -3.4441941e-08 -4.3657868e-09 2.3634322e-08 -410.19035 0 211057 -410.19035 -410.19035 -4.575185e-09 -1.0609396e-08 9.109408e-09 -1.2225567e-08 -410.19035 0 Loop time of 0.36915 on 1 procs for 482 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 = -410.190334342 -410.190353802 -410.190353802 Force two-norm initial, final = 0.0303204 2.64464e-11 Force max component initial, final = 0.0155321 1.04646e-11 Final line search alpha, max atom move = 1 1.04646e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 87.19 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.21 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 3.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.03483 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 211057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211057 -410.2035 -410.2035 -75.151253 -25.989622 -67.75801 -131.70613 -410.2035 0 211100 -410.20368 -410.20368 -6.8578648 -3.7641248 -15.427377 -1.3820923 -410.20368 0 211200 -410.20368 -410.20368 0.44410903 -0.85026513 2.0437263 0.13886589 -410.20368 0 211300 -410.20368 -410.20368 -0.10634223 -0.081454063 -0.11972857 -0.11784407 -410.20368 0 211400 -410.20368 -410.20368 0.04728761 0.010681982 0.058148831 0.073032015 -410.20368 0 211480 -410.20368 -410.20368 -6.0571151e-05 -0.001217046 0.0012381992 -0.00020286668 -410.20368 0 Loop time of 0.329728 on 1 procs for 423 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.203502338 -410.203683067 -410.203683067 Force two-norm initial, final = 0.142256 1.55308e-06 Force max component initial, final = 0.112737 1.0598e-06 Final line search alpha, max atom move = 1 1.0598e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28017 | 0.28017 | 0.28017 | 0.0 | 84.97 Neigh | 0.0057898 | 0.0057898 | 0.0057898 | 0.0 | 1.76 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 3.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.13 Other | | 0.03261 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 211480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211480 -410.227 -410.227 -126.97689 -1.3926057 -110.59443 -268.94365 -410.227 0 211500 -410.22747 -410.22747 0.25637459 -16.515579 8.4338759 8.850827 -410.22747 0 211600 -410.22751 -410.22751 -0.92941362 -2.1017666 -0.91903346 0.23255924 -410.22751 0 211700 -410.22751 -410.22751 0.2901032 0.26438358 0.25326497 0.35266105 -410.22751 0 211800 -410.22751 -410.22751 0.026364642 0.025684731 0.064709952 -0.011300756 -410.22751 0 211900 -410.22751 -410.22751 0.002796039 0.0033461703 0.014066139 -0.0090241924 -410.22751 0 212000 -410.22751 -410.22751 -0.00075852928 -0.00064939722 -0.00093281185 -0.00069337878 -410.22751 0 212100 -410.22751 -410.22751 2.1645238e-06 -5.6568422e-06 -1.4357391e-05 2.6507804e-05 -410.22751 0 212200 -410.22751 -410.22751 -8.1999649e-08 -5.9117624e-08 -4.6850021e-08 -1.400313e-07 -410.22751 0 212290 -410.22751 -410.22751 -3.4485258e-09 -2.7901243e-09 -3.677216e-09 -3.878237e-09 -410.22751 0 Loop time of 0.635823 on 1 procs for 810 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 = -410.226999314 -410.227511539 -410.227511539 Force two-norm initial, final = 0.266964 6.59295e-12 Force max component initial, final = 0.230194 3.31945e-12 Final line search alpha, max atom move = 1 3.31945e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54018 | 0.54018 | 0.54018 | 0.0 | 84.96 Neigh | 0.013926 | 0.013926 | 0.013926 | 0.0 | 2.19 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 3.17 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.13 Other | | 0.06057 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 212290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212290 -410.25951 -410.25951 -154.15437 72.908297 -148.31524 -387.05618 -410.25951 0 212300 -410.26026 -410.26026 59.694651 168.89311 186.27132 -176.08047 -410.26026 0 212400 -410.26044 -410.26044 -5.4026469 -8.5948685 -3.3769795 -4.2360926 -410.26044 0 212500 -410.26044 -410.26044 -0.19299156 -0.2275707 -0.15200242 -0.19940157 -410.26044 0 212600 -410.26044 -410.26044 -5.6889287e-05 -0.00063033231 0.00020305258 0.00025661186 -410.26044 0 212700 -410.26044 -410.26044 -3.6400799e-05 -3.8546371e-05 -3.6806672e-05 -3.3849354e-05 -410.26044 0 212800 -410.26044 -410.26044 -2.4927739e-10 -7.4666448e-10 -5.1935185e-09 5.1923509e-09 -410.26044 0 212851 -410.26044 -410.26044 7.5872007e-09 1.8483871e-08 -4.7315158e-09 9.0092473e-09 -410.26044 0 Loop time of 0.705933 on 1 procs for 561 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 = -410.259513799 -410.260437628 -410.260437628 Force two-norm initial, final = 0.381118 1.84485e-11 Force max component initial, final = 0.331254 1.58157e-11 Final line search alpha, max atom move = 1 1.58157e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60455 | 0.60455 | 0.60455 | 0.0 | 85.64 Neigh | 0.027937 | 0.027937 | 0.027937 | 0.0 | 3.96 Comm | 0.015544 | 0.015544 | 0.015544 | 0.0 | 2.20 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05719 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 212851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212851 -410.29914 -410.29914 -168.33931 158.51107 -184.01009 -479.5189 -410.29914 0 212900 -410.3004 -410.3004 -63.313895 -49.923804 -44.166799 -95.851083 -410.3004 0 213000 -410.30047 -410.30047 -0.62676887 -1.0132826 0.60141252 -1.4684366 -410.30047 0 213100 -410.30047 -410.30047 -0.0053726663 0.21143743 0.82940713 -1.0569626 -410.30047 0 213121 -410.30047 -410.30047 0.10684532 0.097202958 0.13840793 0.084925086 -410.30047 0 Loop time of 0.264977 on 1 procs for 270 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 = -410.299143737 -410.300468451 -410.300468451 Force two-norm initial, final = 0.482 0.000194451 Force max component initial, final = 0.410332 0.000118428 Final line search alpha, max atom move = 1 0.000118428 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20434 | 0.20434 | 0.20434 | 0.0 | 77.11 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 9.65 Comm | 0.0092688 | 0.0092688 | 0.0092688 | 0.0 | 3.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.12 Other | | 0.02544 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 60 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 : 213121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213121 -410.34296 -410.34296 -173.43173 228.77183 -217.24651 -531.82051 -410.34296 0 213200 -410.34452 -410.34452 -6.2602021 1.3789586 -22.871723 2.7121578 -410.34452 0 213300 -410.34454 -410.34454 -2.8909774 -3.9010104 -0.024662168 -4.7472597 -410.34454 0 213400 -410.34454 -410.34454 0.67984598 2.240462 -0.036803399 -0.16412067 -410.34454 0 213500 -410.34454 -410.34454 0.026179129 0.15777534 -0.074835598 -0.0044023597 -410.34454 0 213600 -410.34454 -410.34454 0.002590875 -2.8249242e-05 0.00393389 0.0038669843 -410.34454 0 213700 -410.34454 -410.34454 3.3563837e-07 -4.7625862e-07 -1.5393776e-06 3.0225513e-06 -410.34454 0 213793 -410.34454 -410.34454 -3.0971655e-09 1.7108816e-08 1.0050802e-08 -3.6451114e-08 -410.34454 0 Loop time of 0.948666 on 1 procs for 672 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 = -410.342959853 -410.344538513 -410.344538513 Force two-norm initial, final = 0.550718 3.7423e-11 Force max component initial, final = 0.455021 3.1191e-11 Final line search alpha, max atom move = 1 3.1191e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83165 | 0.83165 | 0.83165 | 0.0 | 87.67 Neigh | 0.030851 | 0.030851 | 0.030851 | 0.0 | 3.25 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.00 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.0664 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 213793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213793 -410.3865 -410.3865 -164.49799 274.26065 -244.89089 -522.86374 -410.3865 0 213800 -410.38756 -410.38756 -16.783742 -14.819494 -23.522591 -12.009142 -410.38756 0 213900 -410.38799 -410.38799 9.7631713 -6.3912398 11.841912 23.838842 -410.38799 0 214000 -410.38801 -410.38801 5.4827205 9.4986664 3.3458805 3.6036147 -410.38801 0 214100 -410.38802 -410.38802 16.161097 4.7202501 25.022491 18.740549 -410.38802 0 214200 -410.38802 -410.38802 -0.051315048 0.1550519 -0.27780536 -0.031191681 -410.38802 0 214300 -410.38802 -410.38802 -0.0018696798 -0.0037513963 0.0021711626 -0.0040288057 -410.38802 0 214400 -410.38802 -410.38802 -8.161226e-05 5.1925163e-05 -0.00010046429 -0.00019629766 -410.38802 0 214482 -410.38802 -410.38802 -2.3683713e-05 -1.0451288e-05 -6.1547945e-05 9.4809545e-07 -410.38802 0 Loop time of 0.925833 on 1 procs for 689 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 = -410.386502448 -410.388021633 -410.388021633 Force two-norm initial, final = 0.566182 5.41371e-08 Force max component initial, final = 0.447288 5.26511e-08 Final line search alpha, max atom move = 1 5.26511e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74919 | 0.74919 | 0.74919 | 0.0 | 80.92 Neigh | 0.054859 | 0.054859 | 0.054859 | 0.0 | 5.93 Comm | 0.044192 | 0.044192 | 0.044192 | 0.0 | 4.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.07667 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 92 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 : 214482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214482 -410.42353 -410.42353 -130.09373 300.53488 -260.69746 -430.11861 -410.42353 0 214500 -410.42447 -410.42447 16.802498 10.285658 22.28622 17.835617 -410.42447 0 214600 -410.42459 -410.42459 0.19181374 0.23371464 0.43685231 -0.09512572 -410.42459 0 214700 -410.42459 -410.42459 -0.1051324 1.0792207 -0.87497936 -0.51963857 -410.42459 0 214800 -410.42459 -410.42459 0.0037220161 0.016051859 -0.019763218 0.014877407 -410.42459 0 214900 -410.42459 -410.42459 -5.9072219e-06 -5.1184508e-06 -4.905423e-06 -7.697792e-06 -410.42459 0 215000 -410.42459 -410.42459 -8.1157633e-09 -1.3401422e-08 -1.1711023e-08 7.6515563e-10 -410.42459 0 215046 -410.42459 -410.42459 -1.2373626e-10 5.757525e-09 4.8366673e-09 -1.0965401e-08 -410.42459 0 Loop time of 0.957332 on 1 procs for 564 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 = -410.4235304 -410.424593661 -410.424593661 Force two-norm initial, final = 0.515482 1.50538e-11 Force max component initial, final = 0.367893 9.38017e-12 Final line search alpha, max atom move = 1 9.38017e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73508 | 0.73508 | 0.73508 | 0.0 | 76.78 Neigh | 0.046177 | 0.046177 | 0.046177 | 0.0 | 4.82 Comm | 0.044985 | 0.044985 | 0.044985 | 0.0 | 4.70 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.1304 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 215046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215046 -410.44653 -410.44653 -65.529369 307.50173 -259.6669 -244.42294 -410.44653 0 215100 -410.44691 -410.44691 11.699681 14.738537 -1.0505343 21.411041 -410.44691 0 215200 -410.44694 -410.44694 1.9276302 3.5297924 0.016553821 2.2365443 -410.44694 0 215300 -410.44694 -410.44694 -0.051979391 0.97766929 -0.59740097 -0.5362065 -410.44694 0 215400 -410.44694 -410.44694 -0.30716579 -0.26561084 -0.30758826 -0.34829827 -410.44694 0 215500 -410.44694 -410.44694 0.033603126 0.04061547 0.034873038 0.025320871 -410.44694 0 215533 -410.44694 -410.44694 -0.11344539 -0.16134072 -0.070123508 -0.10887194 -410.44694 0 Loop time of 0.943052 on 1 procs for 487 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 = -410.446528025 -410.446942736 -410.446942736 Force two-norm initial, final = 0.409103 0.000178298 Force max component initial, final = 0.262984 0.000137935 Final line search alpha, max atom move = 1 0.000137935 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76692 | 0.76692 | 0.76692 | 0.0 | 81.32 Neigh | 0.040698 | 0.040698 | 0.040698 | 0.0 | 4.32 Comm | 0.028589 | 0.028589 | 0.028589 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.1061 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 215533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215533 -410.44829 -410.44829 25.038623 290.92273 -237.84031 22.033444 -410.44829 0 215600 -410.44838 -410.44838 -0.83092845 0.053072837 -2.8671426 0.32128443 -410.44838 0 215700 -410.44838 -410.44838 0.90887588 0.17843694 0.67426233 1.8739284 -410.44838 0 215800 -410.44838 -410.44838 0.11407517 0.16989652 0.10815346 0.064175526 -410.44838 0 215900 -410.44838 -410.44838 0.33987731 0.42270198 0.35443235 0.24249761 -410.44838 0 216000 -410.44838 -410.44838 0.0025354828 0.0051000754 0.018296267 -0.015789894 -410.44838 0 216100 -410.44838 -410.44838 4.1271743e-05 1.2646453e-05 -0.00015273076 0.00026389954 -410.44838 0 216200 -410.44838 -410.44838 0.00015309098 0.00048891496 -8.4855386e-05 5.5213353e-05 -410.44838 0 216300 -410.44838 -410.44838 -2.6062475e-07 -1.9643715e-07 -4.7554236e-07 -1.0989476e-07 -410.44838 0 216363 -410.44838 -410.44838 7.6716616e-09 8.5284346e-09 1.7159509e-08 -2.6729591e-09 -410.44838 0 Loop time of 1.51099 on 1 procs for 830 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 = -410.448293641 -410.4483828 -410.4483828 Force two-norm initial, final = 0.322787 1.67168e-11 Force max component initial, final = 0.24879 1.46778e-11 Final line search alpha, max atom move = 1 1.46778e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 87.19 Neigh | 0.0033219 | 0.0033219 | 0.0033219 | 0.0 | 0.22 Comm | 0.040293 | 0.040293 | 0.040293 | 0.0 | 2.67 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.07 Other | | 0.1488 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 216363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216363 -410.42429 -410.42429 129.09102 248.7251 -196.11192 334.65989 -410.42429 0 216400 -410.42486 -410.42486 -11.070469 -16.361371 -12.02283 -4.8272069 -410.42486 0 216500 -410.42491 -410.42491 -1.258934 -2.4679218 0.91992497 -2.2288052 -410.42491 0 216600 -410.42491 -410.42491 -0.80762377 0.20664168 -1.8693534 -0.76015963 -410.42491 0 216700 -410.42491 -410.42491 -0.18215425 -0.56304615 0.090989039 -0.074405625 -410.42491 0 216800 -410.42491 -410.42491 0.00023998632 -0.0011793015 0.00031891438 0.0015803461 -410.42491 0 216900 -410.42491 -410.42491 -5.7149876e-06 0.0005113081 -0.00023766029 -0.00029079277 -410.42491 0 217000 -410.42491 -410.42491 -1.5895581e-07 -6.537263e-07 -9.1566883e-08 2.6842576e-07 -410.42491 0 217100 -410.42491 -410.42491 -7.158501e-08 -1.0154308e-07 -4.7029916e-08 -6.6182038e-08 -410.42491 0 217103 -410.42491 -410.42491 1.7149692e-08 1.6372402e-08 1.3175885e-08 2.190079e-08 -410.42491 0 Loop time of 1.13959 on 1 procs for 740 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 = -410.424294026 -410.424912141 -410.424912141 Force two-norm initial, final = 0.405503 3.19175e-11 Force max component initial, final = 0.286199 1.87282e-11 Final line search alpha, max atom move = 1 1.87282e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 87.95 Neigh | 0.035836 | 0.035836 | 0.035836 | 0.0 | 3.14 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 1.76 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.08049 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 217103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217103 -410.37452 -410.37452 227.26897 181.80241 -142.50656 642.51105 -410.37452 0 217200 -410.37659 -410.37659 -5.6335756 1.4278716 23.314637 -41.643236 -410.37659 0 217300 -410.3766 -410.3766 1.9145465 2.8286639 2.8512814 0.063694249 -410.3766 0 217400 -410.3766 -410.3766 -0.36219568 -0.56280926 -0.48778641 -0.035991373 -410.3766 0 217500 -410.3766 -410.3766 -0.011990705 0.024749818 0.0321787 -0.092900634 -410.3766 0 217600 -410.3766 -410.3766 0.003672738 0.00094035859 0.0084511178 0.0016267376 -410.3766 0 217700 -410.3766 -410.3766 -4.470656e-06 0.00071262378 -0.00037546319 -0.00035057256 -410.3766 0 217794 -410.3766 -410.3766 -7.9074254e-07 -1.1403603e-06 -2.2647925e-06 1.0329252e-06 -410.3766 0 Loop time of 0.877581 on 1 procs for 691 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 = -410.374522065 -410.376599801 -410.376599801 Force two-norm initial, final = 0.612244 3.60242e-09 Force max component initial, final = 0.549527 1.93766e-09 Final line search alpha, max atom move = 1 1.93766e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70877 | 0.70877 | 0.70877 | 0.0 | 80.76 Neigh | 0.025695 | 0.025695 | 0.025695 | 0.0 | 2.93 Comm | 0.041394 | 0.041394 | 0.041394 | 0.0 | 4.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.1008 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 217794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217794 -410.30338 -410.30338 303.22484 98.678963 -87.079467 898.07504 -410.30338 0 217800 -410.30624 -410.30624 16.489433 -12.639862 75.453841 -13.345681 -410.30624 0 217900 -410.30733 -410.30733 6.4635354 -22.216238 25.825053 15.781791 -410.30733 0 218000 -410.30733 -410.30733 -1.0923815 -1.7883534 -0.30500716 -1.183784 -410.30733 0 218100 -410.30733 -410.30733 -1.2788305 -1.3135446 -1.7859901 -0.73695674 -410.30733 0 218200 -410.30734 -410.30734 -1.1047802 -2.1441546 -0.089894864 -1.0802912 -410.30734 0 218300 -410.30734 -410.30734 -0.40507613 0.28875002 -0.29999861 -1.2039798 -410.30734 0 218400 -410.30734 -410.30734 -0.03882144 -0.077813842 -0.084946199 0.04629572 -410.30734 0 218486 -410.30734 -410.30734 -0.011736466 -0.0024769297 -0.026513582 -0.0062188875 -410.30734 0 Loop time of 0.972167 on 1 procs for 692 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 = -410.303384916 -410.307337243 -410.307337243 Force two-norm initial, final = 0.819022 3.25599e-05 Force max component initial, final = 0.768242 2.26878e-05 Final line search alpha, max atom move = 1 2.26878e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77641 | 0.77641 | 0.77641 | 0.0 | 79.86 Neigh | 0.059265 | 0.059265 | 0.059265 | 0.0 | 6.10 Comm | 0.032811 | 0.032811 | 0.032811 | 0.0 | 3.38 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.08 Other | | 0.1028 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 218486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218486 -410.21773 -410.21773 348.98085 11.326321 -39.669133 1075.2854 -410.21773 0 218500 -410.22274 -410.22274 -8.7799405 -21.422054 97.315739 -102.23351 -410.22274 0 218600 -410.22327 -410.22327 -0.81286785 -1.7416634 -0.88792198 0.19098181 -410.22327 0 218700 -410.22328 -410.22328 -0.57868527 -0.59194896 -0.045185161 -1.0989217 -410.22328 0 218800 -410.22328 -410.22328 0.010489401 -0.016651539 -0.0070333462 0.055153089 -410.22328 0 218900 -410.22328 -410.22328 -0.0033464063 -0.0027494171 -0.0036176884 -0.0036721133 -410.22328 0 219000 -410.22328 -410.22328 -3.4141942e-08 -6.4160682e-07 1.4506772e-06 -9.1149625e-07 -410.22328 0 219095 -410.22328 -410.22328 3.2505653e-08 -3.457682e-08 5.9701643e-08 7.2392137e-08 -410.22328 0 Loop time of 0.62066 on 1 procs for 609 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 = -410.217733915 -410.223281828 -410.223281828 Force two-norm initial, final = 0.973201 9.12098e-11 Force max component initial, final = 0.920048 6.19289e-11 Final line search alpha, max atom move = 1 6.19289e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4743 | 0.4743 | 0.4743 | 0.0 | 76.42 Neigh | 0.03683 | 0.03683 | 0.03683 | 0.0 | 5.93 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 5.21 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.0764 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 219095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219095 -410.12469 -410.12469 366.12255 -69.216415 -8.3139972 1175.8981 -410.12469 0 219100 -410.12947 -410.12947 -301.62244 -197.72072 -304.98428 -402.16231 -410.12947 0 219200 -410.13114 -410.13114 5.8084473 15.90486 14.823037 -13.302555 -410.13114 0 219300 -410.13115 -410.13115 -0.90433036 -1.0004816 -1.8927894 0.18027986 -410.13115 0 219400 -410.13115 -410.13115 -0.18467422 0.081807436 -0.41965558 -0.21617453 -410.13115 0 219500 -410.13115 -410.13115 -0.55971806 -0.79151981 -0.34762625 -0.54000812 -410.13115 0 219600 -410.13115 -410.13115 -0.00052318608 0.0027877984 -0.0025694038 -0.0017879528 -410.13115 0 219700 -410.13115 -410.13115 2.2318232e-07 -3.5149327e-05 1.7073193e-05 1.8745681e-05 -410.13115 0 219728 -410.13115 -410.13115 1.9663571e-06 6.7763901e-07 2.6536582e-06 2.5677741e-06 -410.13115 0 Loop time of 0.906262 on 1 procs for 633 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 = -410.124687307 -410.131154897 -410.131154897 Force two-norm initial, final = 1.06543 3.90182e-09 Force max component initial, final = 1.0064 2.27178e-09 Final line search alpha, max atom move = 1 2.27178e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77177 | 0.77177 | 0.77177 | 0.0 | 85.16 Neigh | 0.038364 | 0.038364 | 0.038364 | 0.0 | 4.23 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 2.12 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.07612 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 54 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 : 219728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219728 -410.03048 -410.03048 362.58381 -133.16643 4.5552125 1216.3626 -410.03048 0 219800 -410.03711 -410.03711 -10.391652 7.641549 -3.6093839 -35.207122 -410.03711 0 219900 -410.03716 -410.03716 -0.84964695 -0.22726935 -4.0538551 1.7321836 -410.03716 0 220000 -410.03716 -410.03716 0.34817512 0.47637495 0.27150561 0.2966448 -410.03716 0 220100 -410.03716 -410.03716 0.00018658983 0.00042144091 -0.0044563739 0.0045947025 -410.03716 0 220200 -410.03716 -410.03716 -2.319067e-06 -4.8779438e-06 2.9492514e-06 -5.0285085e-06 -410.03716 0 220290 -410.03716 -410.03716 -3.1548668e-09 -1.3430842e-08 -3.3356635e-09 7.3019051e-09 -410.03716 0 Loop time of 0.999145 on 1 procs for 562 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 = -410.030482566 -410.037160333 -410.037160333 Force two-norm initial, final = 1.10471 1.65457e-11 Force max component initial, final = 1.04133 1.15042e-11 Final line search alpha, max atom move = 1 1.15042e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87555 | 0.87555 | 0.87555 | 0.0 | 87.63 Neigh | 0.043017 | 0.043017 | 0.043017 | 0.0 | 4.31 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 1.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.06039 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 220290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220290 -409.94023 -409.94023 348.41728 -168.67197 7.5825862 1206.3412 -409.94023 0 220300 -409.94548 -409.94548 -19.669367 -70.478284 263.42979 -251.95961 -409.94548 0 220400 -409.94653 -409.94653 1.2723537 1.7872058 0.24698991 1.7828655 -409.94653 0 220500 -409.94653 -409.94653 -2.4424716 -2.7782752 -2.8770182 -1.6721215 -409.94653 0 220600 -409.94654 -409.94654 0.150666 0.25194821 -0.1365885 0.33663829 -409.94654 0 220700 -409.94654 -409.94654 -0.0092179119 0.092278081 -0.11727589 -0.0026559254 -409.94654 0 220800 -409.94654 -409.94654 0.013811492 0.015051561 0.010627929 0.015754987 -409.94654 0 220900 -409.94654 -409.94654 6.215561e-05 4.2264783e-05 8.9485566e-05 5.4716482e-05 -409.94654 0 221000 -409.94654 -409.94654 -4.8465335e-09 -1.6840396e-06 9.6403143e-07 7.0546859e-07 -409.94654 0 221100 -409.94654 -409.94654 5.0634143e-08 5.360361e-08 4.830019e-08 4.9998628e-08 -409.94654 0 221138 -409.94654 -409.94654 1.007302e-08 1.982348e-08 3.9784258e-09 6.4171549e-09 -409.94654 0 Loop time of 1.43352 on 1 procs for 848 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 = -409.940228562 -409.946535303 -409.946535303 Force two-norm initial, final = 1.09667 1.87544e-11 Force max component initial, final = 1.03306 1.69847e-11 Final line search alpha, max atom move = 1 1.69847e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 79.91 Neigh | 0.098909 | 0.098909 | 0.098909 | 0.0 | 6.90 Comm | 0.026017 | 0.026017 | 0.026017 | 0.0 | 1.81 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.07 Other | | 0.162 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 75 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 : 221138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221138 -409.85795 -409.85795 330.50527 -168.52125 12.320381 1147.7167 -409.85795 0 221200 -409.86335 -409.86335 12.7462 -18.59735 3.6380171 53.197933 -409.86335 0 221300 -409.86346 -409.86346 -0.23747816 -1.899461 -3.9488914 5.135918 -409.86346 0 221400 -409.86346 -409.86346 -0.19249427 -0.64260915 0.74240678 -0.67728045 -409.86346 0 221500 -409.86346 -409.86346 0.10188874 0.126926 0.13946148 0.039278739 -409.86346 0 221600 -409.86346 -409.86346 -0.00026217747 0.042269897 0.0061107481 -0.049167177 -409.86346 0 221700 -409.86346 -409.86346 0.016770746 0.0033305588 0.015593743 0.031387935 -409.86346 0 221800 -409.86346 -409.86346 0.006305701 0.0079808389 0.017156037 -0.006219773 -409.86346 0 221900 -409.86346 -409.86346 0.00010208328 0.00031340907 5.621239e-06 -1.278048e-05 -409.86346 0 222000 -409.86346 -409.86346 5.6293073e-08 1.5967359e-07 -4.0860813e-07 4.1781375e-07 -409.86346 0 222074 -409.86346 -409.86346 1.6242966e-08 1.2452999e-08 2.2210582e-08 1.4065316e-08 -409.86346 0 Loop time of 1.32577 on 1 procs for 936 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 = -409.85794623 -409.863460191 -409.863460191 Force two-norm initial, final = 1.04188 2.60828e-11 Force max component initial, final = 0.983143 1.90307e-11 Final line search alpha, max atom move = 1 1.90307e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 86.27 Neigh | 0.042609 | 0.042609 | 0.042609 | 0.0 | 3.21 Comm | 0.026749 | 0.026749 | 0.026749 | 0.0 | 2.02 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.1115 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 222074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222074 -409.78647 -409.78647 304.40201 -146.04932 17.955573 1041.2998 -409.78647 0 222100 -409.79052 -409.79052 -15.083937 3.4489194 -7.3782557 -41.322474 -409.79052 0 222200 -409.7909 -409.7909 1.1926425 1.9477516 1.312304 0.31787187 -409.7909 0 222300 -409.7909 -409.7909 0.60022901 0.42734433 0.19108596 1.1822567 -409.7909 0 222400 -409.7909 -409.7909 0.35225522 0.44396528 0.70765459 -0.094854197 -409.7909 0 222500 -409.7909 -409.7909 -0.37238086 -0.8168543 0.025031111 -0.32531939 -409.7909 0 222600 -409.7909 -409.7909 -0.026791469 -0.1125972 -0.047585631 0.07980842 -409.7909 0 222700 -409.7909 -409.7909 -0.0077906994 -0.010403056 -0.025104923 0.012135882 -409.7909 0 222800 -409.7909 -409.7909 -0.00023282746 -0.00024229687 -0.00023559997 -0.00022058553 -409.7909 0 222900 -409.7909 -409.7909 -8.2192526e-08 5.8307406e-08 -2.4909333e-07 -5.5791654e-08 -409.7909 0 222945 -409.7909 -409.7909 -4.2802423e-08 -4.774206e-08 -4.9896121e-08 -3.0769089e-08 -409.7909 0 Loop time of 1.14445 on 1 procs for 871 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 = -409.786470938 -409.790904956 -409.790904956 Force two-norm initial, final = 0.942923 6.57614e-11 Force max component initial, final = 0.892246 4.27647e-11 Final line search alpha, max atom move = 1 4.27647e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92643 | 0.92643 | 0.92643 | 0.0 | 80.95 Neigh | 0.058126 | 0.058126 | 0.058126 | 0.0 | 5.08 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 2.23 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.08 Other | | 0.1332 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 222945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222945 -409.72702 -409.72702 263.57742 -119.19735 15.982898 893.94672 -409.72702 0 223000 -409.73018 -409.73018 -3.8527232 -12.82068 18.941714 -17.679203 -409.73018 0 223100 -409.73025 -409.73025 6.9129524 4.7579662 6.3231611 9.65773 -409.73025 0 223200 -409.73025 -409.73025 -0.036338451 0.0418544 -0.3945349 0.24366514 -409.73025 0 223300 -409.73025 -409.73025 0.035443882 0.026174479 0.048671078 0.031486089 -409.73025 0 223400 -409.73025 -409.73025 -0.00043606041 -0.00050520631 -0.00054668874 -0.00025628617 -409.73025 0 223500 -409.73025 -409.73025 7.4724997e-09 -2.9331175e-08 4.4097242e-08 7.6514321e-09 -409.73025 0 223559 -409.73025 -409.73025 2.9799297e-09 1.4571985e-09 -5.7381481e-09 1.3220739e-08 -409.73025 0 Loop time of 0.892398 on 1 procs for 614 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 = -409.727016941 -409.730246834 -409.730246834 Force two-norm initial, final = 0.808034 1.36245e-11 Force max component initial, final = 0.766199 1.13303e-11 Final line search alpha, max atom move = 1 1.13303e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 76.82 Neigh | 0.080198 | 0.080198 | 0.080198 | 0.0 | 8.99 Comm | 0.074518 | 0.074518 | 0.074518 | 0.0 | 8.35 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.05134 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 223559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223559 -409.67935 -409.67935 213.25428 -90.241196 6.2391498 723.76488 -409.67935 0 223600 -409.68134 -409.68134 -2.9359623 24.351057 -6.8808562 -26.278088 -409.68134 0 223700 -409.68146 -409.68146 -1.3618375 -1.0305996 -3.3171518 0.26223883 -409.68146 0 223800 -409.68146 -409.68146 -0.35009884 -0.38215184 -0.22742211 -0.44072257 -409.68146 0 223900 -409.68146 -409.68146 -0.15954111 -0.15105096 -0.2074737 -0.12009868 -409.68146 0 224000 -409.68146 -409.68146 -0.014179495 -0.015468063 -0.013118568 -0.013951855 -409.68146 0 224001 -409.68146 -409.68146 0.00030314351 -0.0038673418 0.0082798113 -0.0035030389 -409.68146 0 Loop time of 0.55039 on 1 procs for 442 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 = -409.679347558 -409.681458922 -409.681458922 Force two-norm initial, final = 0.653212 8.65676e-06 Force max component initial, final = 0.620488 7.09972e-06 Final line search alpha, max atom move = 1 7.09972e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 84.21 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 3.70 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 2.36 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.05298 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 224001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224001 -409.64295 -409.64295 164.13038 -52.466195 -2.6544391 547.51178 -409.64295 0 224100 -409.64416 -409.64416 -0.62666148 -3.0657743 -0.052638919 1.2384288 -409.64416 0 224200 -409.64416 -409.64416 0.32127082 0.12946673 2.1803572 -1.3460115 -409.64416 0 224300 -409.64416 -409.64416 -0.00049401202 0.0029615511 0.001129507 -0.0055730942 -409.64416 0 224400 -409.64416 -409.64416 -1.5120632e-05 0.00014589458 -0.00020734843 1.6091944e-05 -409.64416 0 224500 -409.64416 -409.64416 2.7185599e-08 1.2348619e-08 3.873038e-08 3.0477797e-08 -409.64416 0 224518 -409.64416 -409.64416 7.6521218e-09 -1.5151305e-09 2.5059325e-08 -5.8782894e-10 -409.64416 0 Loop time of 0.552034 on 1 procs for 517 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 = -409.642945608 -409.644159778 -409.644159778 Force two-norm initial, final = 0.492694 2.77843e-11 Force max component initial, final = 0.469479 2.14913e-11 Final line search alpha, max atom move = 1 2.14913e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4659 | 0.4659 | 0.4659 | 0.0 | 84.40 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 3.93 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 2.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.04784 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 224518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224518 -409.618 -409.618 115.6765 -16.669471 -6.204632 369.90361 -409.618 0 224600 -409.61856 -409.61856 -9.3894213 -11.00861 -6.0076335 -11.15202 -409.61856 0 224700 -409.61857 -409.61857 -1.5369448 -4.0774872 -0.24419748 -0.2891496 -409.61857 0 224800 -409.61857 -409.61857 -0.35325157 -0.16839355 -0.93754276 0.046181587 -409.61857 0 224900 -409.61857 -409.61857 0.0034061984 0.0039677745 0.013270061 -0.0070192404 -409.61857 0 224967 -409.61857 -409.61857 9.4723676e-05 0.0012906391 0.0016177243 -0.0026241924 -409.61857 0 Loop time of 0.754448 on 1 procs for 449 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 = -409.61800352 -409.618565151 -409.618565151 Force two-norm initial, final = 0.331908 3.11406e-06 Force max component initial, final = 0.317233 2.25047e-06 Final line search alpha, max atom move = 1 2.25047e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60973 | 0.60973 | 0.60973 | 0.0 | 80.82 Neigh | 0.040215 | 0.040215 | 0.040215 | 0.0 | 5.33 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 1.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0092916 | 0.0092916 | 0.0092916 | 0.0 | 1.23 Other | | 0.08214 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 224967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224967 -409.60541 -409.60541 62.924836 4.7877044 -7.2633333 191.25014 -409.60541 0 225000 -409.60556 -409.60556 1.6708386 1.7584878 4.3129553 -1.0589274 -409.60556 0 225100 -409.60556 -409.60556 3.4782579 1.8763943 5.1441165 3.4142628 -409.60556 0 225200 -409.60557 -409.60557 2.8487789 4.3876847 2.6898501 1.468802 -409.60557 0 225300 -409.60557 -409.60557 1.3667237 1.3079795 1.4003558 1.3918357 -409.60557 0 225400 -409.60557 -409.60557 -0.040351807 -0.16188055 -0.0031355192 0.043960648 -409.60557 0 225500 -409.60557 -409.60557 -0.09328557 -0.077656933 -0.095323003 -0.10687678 -409.60557 0 225515 -409.60557 -409.60557 -0.0013479041 -0.040105631 0.040002097 -0.0039401776 -409.60557 0 Loop time of 0.881298 on 1 procs for 548 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 = -409.60541296 -409.60556815 -409.60556815 Force two-norm initial, final = 0.171711 4.91376e-05 Force max component initial, final = 0.164036 3.44007e-05 Final line search alpha, max atom move = 1 3.44007e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7743 | 0.7743 | 0.7743 | 0.0 | 87.86 Neigh | 0.0079894 | 0.0079894 | 0.0079894 | 0.0 | 0.91 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 4.32 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.06025 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 225515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225515 -409.60595 -409.60595 7.3096717 16.287231 -8.5337238 14.175508 -409.60595 0 225600 -409.60596 -409.60596 -0.28960232 -0.28764518 -0.27408523 -0.30707655 -409.60596 0 225700 -409.60596 -409.60596 -0.0051305947 -0.028836703 0.115485 -0.10204008 -409.60596 0 225800 -409.60596 -409.60596 0.00034447662 0.00015420898 0.001122138 -0.00024291709 -409.60596 0 225900 -409.60596 -409.60596 2.1976382e-07 -5.3610164e-07 6.1189121e-07 5.835019e-07 -409.60596 0 225943 -409.60596 -409.60596 5.58841e-08 5.2927064e-08 5.6925547e-08 5.7799689e-08 -409.60596 0 Loop time of 0.672332 on 1 procs for 428 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 = -409.605949799 -409.605959762 -409.605959762 Force two-norm initial, final = 0.0237574 9.89118e-11 Force max component initial, final = 0.0139704 4.9578e-11 Final line search alpha, max atom move = 1 4.9578e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58297 | 0.58297 | 0.58297 | 0.0 | 86.71 Neigh | 0.017997 | 0.017997 | 0.017997 | 0.0 | 2.68 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 1.57 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.06035 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 225943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225943 -409.6194 -409.6194 -48.220432 23.588502 -9.0414085 -159.20839 -409.6194 0 226000 -409.61953 -409.61953 -2.2163351 0.10485976 -2.0165343 -4.7373307 -409.61953 0 226100 -409.61953 -409.61953 -0.59238978 -0.58540718 0.9915204 -2.1832825 -409.61953 0 226200 -409.61953 -409.61953 -1.045231 -1.1339064 -0.42250731 -1.5792793 -409.61953 0 226300 -409.61953 -409.61953 -2.3088056 -2.9985405 -1.9905525 -1.9373237 -409.61953 0 226400 -409.61953 -409.61953 0.005924769 0.015914289 0.056937728 -0.05507771 -409.61953 0 226500 -409.61953 -409.61953 0.00064170961 0.0035715558 -0.00069425179 -0.00095217522 -409.61953 0 226600 -409.61953 -409.61953 2.1977054e-05 7.7507813e-05 -3.5065016e-06 -8.0701492e-06 -409.61953 0 226700 -409.61953 -409.61953 -3.9990117e-06 -3.9140611e-06 -3.9779533e-06 -4.1050206e-06 -409.61953 0 226766 -409.61953 -409.61953 -1.108104e-08 -9.9212247e-09 -1.2842809e-08 -1.0479087e-08 -409.61953 0 Loop time of 1.22665 on 1 procs for 823 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 = -409.619403036 -409.619530975 -409.619530975 Force two-norm initial, final = 0.14592 2.17884e-11 Force max component initial, final = 0.136562 1.10156e-11 Final line search alpha, max atom move = 1 1.10156e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 84.23 Neigh | 0.013182 | 0.013182 | 0.013182 | 0.0 | 1.07 Comm | 0.080046 | 0.080046 | 0.080046 | 0.0 | 6.53 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.09925 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 226766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226766 -409.64465 -409.64465 -100.84008 35.089109 -7.7629582 -329.8464 -409.64465 0 226800 -409.64513 -409.64513 13.338632 19.003758 3.1752025 17.836934 -409.64513 0 226900 -409.64515 -409.64515 0.45939815 0.33599142 0.6447606 0.39744242 -409.64515 0 227000 -409.64515 -409.64515 0.55192206 1.4676718 -0.19089524 0.37898961 -409.64515 0 227100 -409.64515 -409.64515 0.13383314 0.19833773 0.0171971 0.18596459 -409.64515 0 227200 -409.64515 -409.64515 -0.0024338156 -0.0044118358 -0.0056563115 0.0027667004 -409.64515 0 227300 -409.64515 -409.64515 0.00011782784 0.00029313496 0.00012477608 -6.4427525e-05 -409.64515 0 227400 -409.64515 -409.64515 1.8268935e-08 4.225079e-07 -7.897481e-07 4.22047e-07 -409.64515 0 227500 -409.64515 -409.64515 -7.7811373e-08 -4.8326796e-08 2.9454592e-09 -1.8805278e-07 -409.64515 0 227539 -409.64515 -409.64515 -4.2225821e-09 -8.281791e-09 -2.7268236e-09 -1.6591317e-09 -409.64515 0 Loop time of 1.20225 on 1 procs for 773 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 = -409.644652612 -409.645149228 -409.645149228 Force two-norm initial, final = 0.298512 1.2387e-11 Force max component initial, final = 0.282916 7.10254e-12 Final line search alpha, max atom move = 1 7.10254e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91507 | 0.91507 | 0.91507 | 0.0 | 76.11 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 2.26 Comm | 0.067606 | 0.067606 | 0.067606 | 0.0 | 5.62 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1915 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 227539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227539 -409.68072 -409.68072 -150.44825 59.172574 -8.0777264 -502.43959 -409.68072 0 227600 -409.6818 -409.6818 -15.354776 -28.444674 -19.347461 1.7278076 -409.6818 0 227700 -409.68183 -409.68183 -0.089385099 -6.3023017 -0.69665385 6.7308003 -409.68183 0 227800 -409.68183 -409.68183 -0.88964636 -0.85996736 -1.0348451 -0.77412662 -409.68183 0 227900 -409.68183 -409.68183 0.81118844 3.5925755 -0.49440097 -0.66460927 -409.68183 0 228000 -409.68183 -409.68183 0.17383311 0.07658042 0.16789294 0.27702596 -409.68183 0 228024 -409.68183 -409.68183 -0.0014688816 -0.0003268578 -0.0082532829 0.0041734958 -409.68183 0 Loop time of 0.797912 on 1 procs for 485 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 = -409.680715395 -409.681829327 -409.681829327 Force two-norm initial, final = 0.453622 1.11629e-05 Force max component initial, final = 0.43091 7.07731e-06 Final line search alpha, max atom move = 1 7.07731e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6522 | 0.6522 | 0.6522 | 0.0 | 81.74 Neigh | 0.042262 | 0.042262 | 0.042262 | 0.0 | 5.30 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 4.86 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.06413 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 228024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228024 -409.72763 -409.72763 -204.27024 83.640475 -14.108217 -682.34298 -409.72763 0 228100 -409.72961 -409.72961 -25.007098 -23.730864 -48.593127 -2.6973041 -409.72961 0 228200 -409.72965 -409.72965 2.6460991 0.50790398 3.9119177 3.5184755 -409.72965 0 228300 -409.72965 -409.72965 -0.14812217 0.15478896 -1.1436804 0.54452494 -409.72965 0 228400 -409.72965 -409.72965 0.0089884556 0.062961714 0.76013756 -0.79613391 -409.72965 0 228500 -409.72965 -409.72965 0.12831112 0.11560712 0.032810989 0.23651524 -409.72965 0 228600 -409.72965 -409.72965 -0.00057239461 0.0004760416 -0.00071486455 -0.0014783609 -409.72965 0 228700 -409.72965 -409.72965 -0.00049791746 -0.00019384605 0.00040330769 -0.001703214 -409.72965 0 228800 -409.72965 -409.72965 2.1330982e-08 2.2603442e-08 2.2391181e-08 1.8998324e-08 -409.72965 0 228811 -409.72965 -409.72965 7.4406078e-09 7.0850544e-09 1.2349564e-08 2.8872052e-09 -409.72965 0 Loop time of 1.26255 on 1 procs for 787 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 = -409.727634938 -409.729649433 -409.729649433 Force two-norm initial, final = 0.61469 2.47785e-11 Force max component initial, final = 0.585116 1.05878e-11 Final line search alpha, max atom move = 1 1.05878e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 82.82 Neigh | 0.070103 | 0.070103 | 0.070103 | 0.0 | 5.55 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 1.99 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1207 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 228811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228811 -409.78644 -409.78644 -262.58185 96.800083 -23.514373 -861.03127 -409.78644 0 228900 -409.7896 -409.7896 -0.35258806 8.0148302 -17.092888 8.0202938 -409.7896 0 229000 -409.78963 -409.78963 -2.3970484 -2.2720032 -4.5088042 -0.41033775 -409.78963 0 229100 -409.78963 -409.78963 0.10695838 0.52941001 1.0880031 -1.296538 -409.78963 0 229200 -409.78963 -409.78963 -0.005507343 0.015941621 0.007869448 -0.040333098 -409.78963 0 229293 -409.78963 -409.78963 -8.8423312e-05 0.00011199348 -0.00048798594 0.00011072252 -409.78963 0 Loop time of 0.807591 on 1 procs for 482 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 = -409.786444373 -409.789634555 -409.789634555 Force two-norm initial, final = 0.773597 4.75049e-07 Force max component initial, final = 0.738194 4.18263e-07 Final line search alpha, max atom move = 1 4.18263e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63794 | 0.63794 | 0.63794 | 0.0 | 78.99 Neigh | 0.084834 | 0.084834 | 0.084834 | 0.0 | 10.50 Comm | 0.046896 | 0.046896 | 0.046896 | 0.0 | 5.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.03737 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 92 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 : 229293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229293 -409.85808 -409.85808 -310.66453 108.70572 -27.967329 -1012.732 -409.85808 0 229300 -409.8612 -409.8612 -27.916854 -33.599695 -58.587885 8.4370166 -409.8612 0 229400 -409.86253 -409.86253 -0.93535022 -0.61148248 -3.6066691 1.4121009 -409.86253 0 229500 -409.86254 -409.86254 -0.55402613 -0.49019178 0.41128299 -1.5831696 -409.86254 0 229600 -409.86254 -409.86254 0.13203011 -1.7235854 0.48388036 1.6357954 -409.86254 0 229700 -409.86254 -409.86254 0.25558947 0.48188207 0.17634047 0.10854587 -409.86254 0 229800 -409.86254 -409.86254 0.0090935796 -0.022866943 0.009658502 0.040489179 -409.86254 0 229900 -409.86254 -409.86254 0.025784465 0.032837955 -0.0064696952 0.050985136 -409.86254 0 230000 -409.86254 -409.86254 -0.00093002024 0.017212444 -0.0378082 0.017805695 -409.86254 0 230100 -409.86254 -409.86254 -0.0030267226 -0.00073476095 -0.0028097612 -0.0055356457 -409.86254 0 230200 -409.86254 -409.86254 1.3664944e-06 1.9904506e-06 -3.0165366e-06 5.1255691e-06 -409.86254 0 230300 -409.86254 -409.86254 -6.0897064e-08 -2.3204584e-09 -9.1910056e-08 -8.8460676e-08 -409.86254 0 Loop time of 1.37552 on 1 procs for 1007 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 = -409.858075251 -409.862536164 -409.862536164 Force two-norm initial, final = 0.909226 1.12694e-10 Force max component initial, final = 0.868025 7.87542e-11 Final line search alpha, max atom move = 1 7.87542e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 79.47 Neigh | 0.058281 | 0.058281 | 0.058281 | 0.0 | 4.24 Comm | 0.054959 | 0.054959 | 0.054959 | 0.0 | 4.00 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.08 Other | | 0.1679 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 68 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 : 230300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230300 -409.94193 -409.94193 -338.20083 124.2093 -24.217108 -1114.5947 -409.94193 0 230400 -409.94748 -409.94748 -35.888845 -81.104288 -32.777632 6.2153845 -409.94748 0 230500 -409.94749 -409.94749 -0.0087983932 -0.79319724 1.0453251 -0.27852302 -409.94749 0 230600 -409.94749 -409.94749 -0.28838032 -0.42767162 -0.16627089 -0.27119844 -409.94749 0 230700 -409.94749 -409.94749 -1.3972569e-05 -1.2618501e-05 3.7333298e-05 -6.6632505e-05 -409.94749 0 230800 -409.94749 -409.94749 -4.177747e-07 -4.8838586e-07 -4.116557e-07 -3.5328253e-07 -409.94749 0 230900 -409.94749 -409.94749 -1.2759064e-08 -1.4440784e-08 -6.646732e-09 -1.7189676e-08 -409.94749 0 Loop time of 0.742924 on 1 procs for 600 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 = -409.941932475 -409.947488213 -409.947488213 Force two-norm initial, final = 1.00223 2.21337e-11 Force max component initial, final = 0.95504 1.47314e-11 Final line search alpha, max atom move = 1 1.47314e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58258 | 0.58258 | 0.58258 | 0.0 | 78.42 Neigh | 0.028549 | 0.028549 | 0.028549 | 0.0 | 3.84 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 2.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.08 Other | | 0.1141 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 230900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230900 -410.03543 -410.03543 -351.62807 126.96241 -18.581848 -1163.2648 -410.03543 0 231000 -410.04173 -410.04173 -0.64489171 0.86972729 -0.65673998 -2.1476624 -410.04173 0 231100 -410.04174 -410.04174 -0.99308086 -1.2273977 0.19108337 -1.9429282 -410.04174 0 231200 -410.04174 -410.04174 -1.0916809 -1.5144881 -0.15641644 -1.6041381 -410.04174 0 231300 -410.04174 -410.04174 -0.013608648 -0.03193918 -0.10660322 0.097716457 -410.04174 0 231400 -410.04174 -410.04174 -0.2232725 -0.23999798 -0.25145711 -0.17836241 -410.04174 0 231500 -410.04174 -410.04174 -0.0039448323 0.0095172339 0.00083178954 -0.02218352 -410.04174 0 231600 -410.04174 -410.04174 -0.00046491073 -0.0043883076 0.0019831152 0.0010104602 -410.04174 0 231700 -410.04174 -410.04174 -6.9435387e-07 -3.0199252e-06 8.7037296e-07 6.6490672e-08 -410.04174 0 231800 -410.04174 -410.04174 -1.0665753e-07 -1.7429121e-07 -8.9691475e-08 -5.5989906e-08 -410.04174 0 231900 -410.04174 -410.04174 6.4457774e-09 -1.048022e-08 4.2492955e-08 -1.2675403e-08 -410.04174 0 231922 -410.04174 -410.04174 -9.0962559e-09 1.2613757e-09 1.1273292e-09 -2.9677472e-08 -410.04174 0 Loop time of 0.949901 on 1 procs for 1022 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 = -410.035433911 -410.041744932 -410.041744932 Force two-norm initial, final = 1.04815 2.84857e-11 Force max component initial, final = 0.99642 2.54258e-11 Final line search alpha, max atom move = 1 2.54258e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80004 | 0.80004 | 0.80004 | 0.0 | 84.22 Neigh | 0.028026 | 0.028026 | 0.028026 | 0.0 | 2.95 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 3.70 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.11 Other | | 0.08549 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 64 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 : 231922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231922 -410.13452 -410.13452 -359.68193 100.04948 -14.857536 -1164.2377 -410.13452 0 232000 -410.14107 -410.14107 -36.284214 -89.257637 5.9978966 -25.592901 -410.14107 0 232100 -410.14115 -410.14115 3.7730404 10.340949 3.8317607 -2.853588 -410.14115 0 232200 -410.14116 -410.14116 -1.1894085 -0.30221093 -4.121998 0.85598335 -410.14116 0 232300 -410.14116 -410.14116 0.72641469 -0.92221575 1.1136335 1.9878263 -410.14116 0 232400 -410.14116 -410.14116 0.18742201 0.84988944 0.04269021 -0.33031363 -410.14116 0 232500 -410.14116 -410.14116 0.15618535 0.12798866 0.29936929 0.041198113 -410.14116 0 232600 -410.14116 -410.14116 0.18452115 0.3021567 0.072901726 0.17850501 -410.14116 0 232700 -410.14116 -410.14116 0.024519724 0.025181388 0.025639856 0.022737928 -410.14116 0 232800 -410.14116 -410.14116 -6.6487123e-05 -0.00022923192 1.1977314e-05 1.7793237e-05 -410.14116 0 232900 -410.14116 -410.14116 3.8746235e-08 3.7466834e-07 7.6439997e-08 -3.3486963e-07 -410.14116 0 233000 -410.14116 -410.14116 -3.175347e-09 6.968118e-08 6.3402408e-08 -1.4260963e-07 -410.14116 0 233062 -410.14116 -410.14116 8.9064859e-09 4.5961811e-09 8.6957574e-09 1.3427519e-08 -410.14116 0 Loop time of 1.11549 on 1 procs for 1140 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 = -410.134522933 -410.141156129 -410.141156129 Force two-norm initial, final = 1.04979 1.53978e-11 Force max component initial, final = 0.99693 1.15003e-11 Final line search alpha, max atom move = 1 1.15003e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89783 | 0.89783 | 0.89783 | 0.0 | 80.49 Neigh | 0.061711 | 0.061711 | 0.061711 | 0.0 | 5.53 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 4.23 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.10 Other | | 0.1074 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 233062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233062 -410.23392 -410.23392 -355.16557 52.291186 -3.9689955 -1113.8189 -410.23392 0 233100 -410.23986 -410.23986 80.721943 76.339758 36.410436 129.41564 -410.23986 0 233200 -410.24028 -410.24028 -1.3788234 -3.6458379 1.6101895 -2.100822 -410.24028 0 233300 -410.24028 -410.24028 -0.27320666 -0.081326578 -0.6760816 -0.062211788 -410.24028 0 233400 -410.24028 -410.24028 -0.0015371519 -0.027563942 0.0056707324 0.017281754 -410.24028 0 233500 -410.24028 -410.24028 -1.1857076e-05 -8.8929059e-05 1.4540471e-05 3.8817361e-05 -410.24028 0 233600 -410.24028 -410.24028 -5.9820186e-08 6.2597336e-07 -6.4110201e-07 -1.6433191e-07 -410.24028 0 233700 -410.24028 -410.24028 -1.2363302e-08 -3.6472542e-08 6.7500692e-09 -7.3674332e-09 -410.24028 0 233719 -410.24028 -410.24028 -1.9948235e-08 -1.6423691e-08 -2.4337402e-08 -1.9083611e-08 -410.24028 0 Loop time of 0.52219 on 1 procs for 657 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 = -410.233920599 -410.240277086 -410.240277086 Force two-norm initial, final = 1.00455 3.65098e-11 Force max component initial, final = 0.953453 2.0827e-11 Final line search alpha, max atom move = 1 2.0827e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 81.36 Neigh | 0.027629 | 0.027629 | 0.027629 | 0.0 | 5.29 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.42 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.05104 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 233719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233719 -410.32694 -410.32694 -327.6463 -3.6622644 23.777987 -1003.0546 -410.32694 0 233800 -410.33223 -410.33223 -14.575959 -51.242022 -3.1738671 10.688011 -410.33223 0 233900 -410.33229 -410.33229 -0.27170676 -0.99223615 -0.28257111 0.45968696 -410.33229 0 234000 -410.33229 -410.33229 -0.57908888 1.3572484 -0.20627182 -2.8882433 -410.33229 0 234100 -410.33229 -410.33229 -0.04920874 0.0081441978 -0.22635126 0.070580839 -410.33229 0 234200 -410.33229 -410.33229 -0.016225447 -0.014304902 -0.03312285 -0.0012485896 -410.33229 0 234300 -410.33229 -410.33229 1.5396784e-05 -5.0130276e-05 6.1013145e-06 9.0219313e-05 -410.33229 0 234400 -410.33229 -410.33229 3.1070479e-05 4.6347188e-06 7.6961678e-05 1.1615039e-05 -410.33229 0 234500 -410.33229 -410.33229 5.7787261e-09 2.0857405e-08 -7.3321891e-09 3.8109626e-09 -410.33229 0 234566 -410.33229 -410.33229 4.3760181e-09 4.9377929e-09 5.1525381e-09 3.0377234e-09 -410.33229 0 Loop time of 1.39755 on 1 procs for 847 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 = -410.326937112 -410.332290052 -410.332290052 Force two-norm initial, final = 0.905828 7.82747e-12 Force max component initial, final = 0.858376 4.40801e-12 Final line search alpha, max atom move = 1 4.40801e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 81.48 Neigh | 0.030526 | 0.030526 | 0.030526 | 0.0 | 2.18 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 7.36 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.1245 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 234566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234566 -410.40584 -410.40584 -272.9166 -65.46176 69.352327 -822.64037 -410.40584 0 234600 -410.40935 -410.40935 29.317577 22.993411 2.889022 62.070298 -410.40935 0 234700 -410.40956 -410.40956 -1.3023736 -0.26434687 -1.3635339 -2.2792401 -410.40956 0 234800 -410.40956 -410.40956 -1.7702271 -0.6357398 -1.8912165 -2.783725 -410.40956 0 234900 -410.40956 -410.40956 -1.14035 -1.3360293 -1.397297 -0.68772376 -410.40956 0 235000 -410.40956 -410.40956 -0.60428808 -0.83614944 -1.0200928 0.043377985 -410.40956 0 235100 -410.40956 -410.40956 -0.10513356 -0.085115025 -0.20245296 -0.027832696 -410.40956 0 235200 -410.40956 -410.40956 -0.038211812 -0.085820195 -0.0023290999 -0.026486141 -410.40956 0 235300 -410.40956 -410.40956 0.0044040387 0.0041796497 0.0038948592 0.0051376073 -410.40956 0 235400 -410.40956 -410.40956 2.748649e-08 -1.6889324e-07 -6.4153983e-08 3.1550669e-07 -410.40956 0 235500 -410.40956 -410.40956 -1.4358172e-08 -2.7258658e-08 -2.5888114e-08 1.0072258e-08 -410.40956 0 235565 -410.40956 -410.40956 6.4187084e-09 6.9749822e-09 3.3387134e-09 8.9424296e-09 -410.40956 0 Loop time of 1.50404 on 1 procs for 999 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 = -410.405844579 -410.409557207 -410.409557207 Force two-norm initial, final = 0.748488 1.04061e-11 Force max component initial, final = 0.703794 7.65191e-12 Final line search alpha, max atom move = 1 7.65191e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 82.46 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 1.60 Comm | 0.092009 | 0.092009 | 0.092009 | 0.0 | 6.12 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.07 Other | | 0.1465 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 63 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 : 235565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235565 -410.4632 -410.4632 -192.56061 -132.0108 127.32239 -572.9934 -410.4632 0 235600 -410.465 -410.465 18.170866 19.125355 26.048935 9.3383072 -410.465 0 235700 -410.46508 -410.46508 1.1381456 1.2579565 0.6619588 1.4945214 -410.46508 0 235800 -410.46508 -410.46508 0.54841572 -0.15183814 -0.080592235 1.8776775 -410.46508 0 235900 -410.46508 -410.46508 0.45664009 0.332292 0.6473522 0.39027606 -410.46508 0 236000 -410.46508 -410.46508 0.14447751 -0.12071758 0.17215876 0.38199135 -410.46508 0 236100 -410.46508 -410.46508 0.086969917 0.13091846 0.13518131 -0.0051900127 -410.46508 0 236200 -410.46508 -410.46508 0.071958958 0.17391698 -0.045108511 0.087068409 -410.46508 0 236249 -410.46508 -410.46508 -0.021853895 0.0011874765 -0.051229447 -0.015519713 -410.46508 0 Loop time of 0.997061 on 1 procs for 684 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 = -410.463201706 -410.465077722 -410.465077722 Force two-norm initial, final = 0.542859 7.26588e-05 Force max component initial, final = 0.490106 4.38063e-05 Final line search alpha, max atom move = 1 4.38063e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.858 | 0.858 | 0.858 | 0.0 | 86.05 Neigh | 0.026084 | 0.026084 | 0.026084 | 0.0 | 2.62 Comm | 0.051023 | 0.051023 | 0.051023 | 0.0 | 5.12 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.07 Other | | 0.06108 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 236249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236249 -410.49396 -410.49396 -96.64701 -198.62176 187.73912 -279.05839 -410.49396 0 236300 -410.49446 -410.49446 0.37730703 -6.8696107 4.7778428 3.223689 -410.49446 0 236400 -410.49448 -410.49448 2.5553172 2.9871054 2.3712471 2.3075991 -410.49448 0 236500 -410.49448 -410.49448 -0.0032663441 -0.012248121 -0.0057721222 0.008221211 -410.49448 0 236600 -410.49448 -410.49448 -0.00081815067 0.00055006614 -0.0015147579 -0.0014897602 -410.49448 0 236662 -410.49448 -410.49448 3.044683e-05 2.1103511e-05 2.5829149e-05 4.4407831e-05 -410.49448 0 Loop time of 0.687838 on 1 procs for 413 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 = -410.493957763 -410.494476386 -410.494476386 Force two-norm initial, final = 0.346207 6.88287e-08 Force max component initial, final = 0.238654 3.79805e-08 Final line search alpha, max atom move = 1 3.79805e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5754 | 0.5754 | 0.5754 | 0.0 | 83.65 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 3.91 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 1.65 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.07368 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 236662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236662 -410.49737 -410.49737 -3.100103 -259.37838 238.7785 11.299571 -410.49737 0 236700 -410.49744 -410.49744 -1.5048616 -1.5351795 -2.4533005 -0.52610485 -410.49744 0 236800 -410.49744 -410.49744 -2.4811253 -4.8021572 -1.5359902 -1.1052284 -410.49744 0 236900 -410.49744 -410.49744 -1.0497636 -0.033073297 -1.637105 -1.4791124 -410.49744 0 237000 -410.49744 -410.49744 -0.2862058 -0.73341519 -0.28242733 0.15722512 -410.49744 0 237100 -410.49744 -410.49744 0.072943718 0.097439365 0.10272921 0.018662575 -410.49744 0 237200 -410.49744 -410.49744 -4.583159e-05 0.00010682838 0.00079870651 -0.0010430297 -410.49744 0 237300 -410.49744 -410.49744 0.00019973513 0.00049369779 0.00026138451 -0.0001558769 -410.49744 0 237400 -410.49744 -410.49744 1.4499855e-06 1.1431016e-06 1.5868603e-06 1.6199945e-06 -410.49744 0 237500 -410.49744 -410.49744 6.7866441e-09 4.7696594e-09 6.095205e-09 9.4950678e-09 -410.49744 0 237508 -410.49744 -410.49744 -2.8246943e-09 -7.427891e-09 9.4846775e-10 -1.9946596e-09 -410.49744 0 Loop time of 1.05165 on 1 procs for 846 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 = -410.497370297 -410.497444706 -410.497444706 Force two-norm initial, final = 0.302497 7.45748e-12 Force max component initial, final = 0.221807 6.35333e-12 Final line search alpha, max atom move = 1 6.35333e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 84.33 Neigh | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.27 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 3.50 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.08 Other | | 0.1242 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 237508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237508 -410.47719 -410.47719 70.089822 -309.21941 270.43269 249.05619 -410.47719 0 237600 -410.47757 -410.47757 1.6030865 -3.2353401 4.7039444 3.3406553 -410.47757 0 237700 -410.47757 -410.47757 0.73053114 0.74353246 0.80209283 0.64596813 -410.47757 0 237800 -410.47757 -410.47757 0.0056958899 0.00073082685 0.0071919205 0.0091649222 -410.47757 0 237900 -410.47757 -410.47757 0.00095298539 0.0011227183 0.0010915153 0.00064472262 -410.47757 0 238000 -410.47757 -410.47757 -1.0045924e-07 -3.4351823e-07 -3.7977336e-07 4.2191388e-07 -410.47757 0 238087 -410.47757 -410.47757 8.8933938e-10 2.124402e-09 2.0579577e-09 -1.5143415e-09 -410.47757 0 Loop time of 0.721144 on 1 procs for 579 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 = -410.47718685 -410.477573415 -410.477573415 Force two-norm initial, final = 0.417408 7.34961e-12 Force max component initial, final = 0.264428 1.81729e-12 Final line search alpha, max atom move = 1 1.81729e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61662 | 0.61662 | 0.61662 | 0.0 | 85.51 Neigh | 0.020135 | 0.020135 | 0.020135 | 0.0 | 2.79 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 2.04 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.06905 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 22 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 : 238087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238087 -410.43575 -410.43575 126.15559 19.766552 -58.211483 416.91169 -410.43575 0 238100 -410.43656 -410.43656 -1.3200208 -69.337822 89.242501 -23.864741 -410.43656 0 238200 -410.4367 -410.4367 1.7678761 1.6544917 2.9710999 0.67803669 -410.4367 0 238300 -410.4367 -410.4367 0.924716 1.2432655 2.4706397 -0.93975717 -410.4367 0 238400 -410.4367 -410.4367 0.30353099 0.094640169 0.050046657 0.76590615 -410.4367 0 238500 -410.4367 -410.4367 0.0018466021 -0.0053517629 0.038099537 -0.027207968 -410.4367 0 238600 -410.4367 -410.4367 2.3874502e-05 0.00041399626 -0.0001168896 -0.00022548316 -410.4367 0 238700 -410.4367 -410.4367 4.6283101e-07 -2.0733171e-06 6.2968141e-06 -2.8350039e-06 -410.4367 0 238800 -410.4367 -410.4367 -2.2060059e-08 -3.9397073e-07 2.388281e-08 3.0390774e-07 -410.4367 0 238846 -410.4367 -410.4367 4.6188773e-08 4.0992786e-08 5.4520809e-08 4.3052724e-08 -410.4367 0 Loop time of 0.858503 on 1 procs for 759 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 = -410.435750612 -410.436701995 -410.436701995 Force two-norm initial, final = 0.383212 7.76747e-11 Force max component initial, final = 0.356539 4.66337e-11 Final line search alpha, max atom move = 1 4.66337e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74396 | 0.74396 | 0.74396 | 0.0 | 86.66 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.50 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 2.29 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.07261 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 238846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238846 -410.39232 -410.39232 135.6761 -326.28385 246.17059 487.14157 -410.39232 0 238900 -410.39358 -410.39358 -10.253152 17.937517 -33.846495 -14.850479 -410.39358 0 239000 -410.3936 -410.3936 1.9033314 3.9636636 -3.2253074 4.971638 -410.3936 0 239100 -410.3936 -410.3936 0.58018696 -0.26385526 0.730613 1.2738031 -410.3936 0 239200 -410.3936 -410.3936 -0.45426074 -0.42763546 -0.39411269 -0.54103409 -410.3936 0 239300 -410.3936 -410.3936 0.053580534 0.066254619 0.046133373 0.04835361 -410.3936 0 239306 -410.3936 -410.3936 0.029619316 0.02017904 0.015255427 0.05342348 -410.3936 0 Loop time of 0.712847 on 1 procs for 460 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 = -410.392319935 -410.393597087 -410.393597087 Force two-norm initial, final = 0.56357 6.50153e-05 Force max component initial, final = 0.416637 4.56854e-05 Final line search alpha, max atom move = 1 4.56854e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58169 | 0.58169 | 0.58169 | 0.0 | 81.60 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 6.09 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 3.40 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.06292 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 239306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239306 -410.34043 -410.34043 162.94877 -321.88563 240.22123 570.5107 -410.34043 0 239400 -410.34212 -410.34212 -4.4500005 -7.1054748 -4.2365671 -2.0079597 -410.34212 0 239500 -410.34212 -410.34212 -0.24008333 -0.19666977 -0.3356445 -0.18793571 -410.34212 0 239600 -410.34212 -410.34212 -0.27095089 -0.15855977 -0.1583643 -0.49592859 -410.34212 0 239700 -410.34212 -410.34212 -0.065959042 -0.057572864 -0.028236322 -0.11206794 -410.34212 0 239800 -410.34212 -410.34212 -0.00024820435 -0.00027302203 -0.00020461029 -0.00026698075 -410.34212 0 239900 -410.34212 -410.34212 -2.9347922e-05 -1.593991e-05 -4.2415446e-05 -2.9688411e-05 -410.34212 0 240000 -410.34212 -410.34212 6.1854331e-07 5.440314e-07 7.6982298e-07 5.4177555e-07 -410.34212 0 240046 -410.34212 -410.34212 9.5002812e-08 6.1739783e-08 1.6276644e-07 6.0502218e-08 -410.34212 0 Loop time of 1.0984 on 1 procs for 740 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 = -410.340434795 -410.34212282 -410.34212282 Force two-norm initial, final = 0.621268 1.58665e-10 Force max component initial, final = 0.487986 1.39218e-10 Final line search alpha, max atom move = 1 1.39218e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87904 | 0.87904 | 0.87904 | 0.0 | 80.03 Neigh | 0.050656 | 0.050656 | 0.050656 | 0.0 | 4.61 Comm | 0.062347 | 0.062347 | 0.062347 | 0.0 | 5.68 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.1055 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 57 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 : 240046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240046 -410.28685 -410.28685 183.43588 -274.49719 221.14234 603.66248 -410.28685 0 240100 -410.28861 -410.28861 3.3957883 3.2204808 0.68300756 6.2838764 -410.28861 0 240200 -410.28864 -410.28864 0.36533967 0.81290398 0.9952731 -0.71215807 -410.28864 0 240300 -410.28864 -410.28864 -0.068491874 -0.13229924 -0.16272405 0.089547671 -410.28864 0 240400 -410.28864 -410.28864 0.014186198 0.016053295 0.012553161 0.01395214 -410.28864 0 240500 -410.28864 -410.28864 0.0089897196 0.01233113 0.010429886 0.0042081425 -410.28864 0 240600 -410.28864 -410.28864 7.3174694e-05 7.2564114e-05 8.0866498e-05 6.609347e-05 -410.28864 0 240700 -410.28864 -410.28864 1.6882159e-06 1.2841802e-06 1.77817e-06 2.0022975e-06 -410.28864 0 240800 -410.28864 -410.28864 4.8881895e-09 -2.9764409e-08 8.4501875e-08 -4.0072897e-08 -410.28864 0 240868 -410.28864 -410.28864 1.8578483e-08 3.4364058e-08 1.691548e-08 4.4559099e-09 -410.28864 0 Loop time of 1.31731 on 1 procs for 822 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 = -410.286853995 -410.288644196 -410.288644196 Force two-norm initial, final = 0.624039 3.33327e-11 Force max component initial, final = 0.516403 2.94077e-11 Final line search alpha, max atom move = 1 2.94077e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 86.14 Neigh | 0.030065 | 0.030065 | 0.030065 | 0.0 | 2.28 Comm | 0.037468 | 0.037468 | 0.037468 | 0.0 | 2.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.07 Other | | 0.114 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 240868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240868 -410.23688 -410.23688 200.60921 -184.19032 192.87781 593.14014 -410.23688 0 240900 -410.23842 -410.23842 1.3307025 7.3832427 1.9375912 -5.3287262 -410.23842 0 241000 -410.2385 -410.2385 -0.28739332 0.53254996 -0.099641849 -1.2950881 -410.2385 0 241100 -410.2385 -410.2385 0.0070197526 -1.275867 0.29142183 1.0055044 -410.2385 0 241200 -410.2385 -410.2385 -0.017304086 -0.10965701 0.048460677 0.009284078 -410.2385 0 241300 -410.2385 -410.2385 0.18168655 0.31223056 0.19465602 0.038173062 -410.2385 0 241400 -410.2385 -410.2385 6.5972389e-05 0.00062143402 -0.00022103512 -0.00020248173 -410.2385 0 241500 -410.2385 -410.2385 1.6690489e-06 6.71237e-06 1.1237286e-07 -1.817596e-06 -410.2385 0 241600 -410.2385 -410.2385 2.0327305e-06 2.1557441e-06 1.934399e-06 2.0080485e-06 -410.2385 0 241660 -410.2385 -410.2385 4.4466069e-09 3.8850091e-09 4.4895175e-09 4.9652941e-09 -410.2385 0 Loop time of 0.955436 on 1 procs for 792 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 = -410.236877833 -410.238500873 -410.238500873 Force two-norm initial, final = 0.581464 9.07997e-12 Force max component initial, final = 0.50747 4.24772e-12 Final line search alpha, max atom move = 1 4.24772e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72352 | 0.72352 | 0.72352 | 0.0 | 75.73 Neigh | 0.05527 | 0.05527 | 0.05527 | 0.0 | 5.78 Comm | 0.036979 | 0.036979 | 0.036979 | 0.0 | 3.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.1387 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 241660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241660 -410.19442 -410.19442 207.64375 -75.767144 159.07242 539.62597 -410.19442 0 241700 -410.19565 -410.19565 -7.2131426 -41.533122 24.878575 -4.9848802 -410.19565 0 241800 -410.19569 -410.19569 0.3465873 -2.6386284 1.3122576 2.3661327 -410.19569 0 241900 -410.19569 -410.19569 0.0054963305 -0.035612436 0.018380523 0.033720904 -410.19569 0 242000 -410.19569 -410.19569 -0.0094301969 -0.033164444 0.00012743673 0.0047464169 -410.19569 0 242100 -410.19569 -410.19569 -6.7366812e-07 -1.9030678e-05 -1.7394781e-05 3.4404454e-05 -410.19569 0 242196 -410.19569 -410.19569 -1.6709301e-08 -3.0715269e-08 1.3218376e-08 -3.2631011e-08 -410.19569 0 Loop time of 0.550159 on 1 procs for 536 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 = -410.194422321 -410.195687198 -410.195687198 Force two-norm initial, final = 0.507561 4.44537e-11 Force max component initial, final = 0.461754 2.79206e-11 Final line search alpha, max atom move = 1 2.79206e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44251 | 0.44251 | 0.44251 | 0.0 | 80.43 Neigh | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.13 Comm | 0.012895 | 0.012895 | 0.012895 | 0.0 | 2.34 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.08 Other | | 0.077 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 43 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 : 242196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242196 -410.16202 -410.16202 193.37853 13.555483 121.29306 445.28703 -410.16202 0 242200 -410.16236 -410.16236 -216.41718 -295.26439 -606.21644 252.2293 -410.16236 0 242300 -410.16283 -410.16283 2.1298025 2.8791338 -2.5472443 6.0575181 -410.16283 0 242400 -410.16283 -410.16283 0.10559711 0.57217867 0.4614977 -0.71688505 -410.16283 0 242500 -410.16283 -410.16283 -0.016880313 -0.53881137 0.33336623 0.1548042 -410.16283 0 242600 -410.16283 -410.16283 -0.011364687 -0.13823011 0.1033077 0.00082834988 -410.16283 0 242638 -410.16283 -410.16283 -0.0048902908 0.0438707 -0.032477988 -0.026063584 -410.16283 0 Loop time of 0.700524 on 1 procs for 442 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 = -410.162019169 -410.162831913 -410.162831913 Force two-norm initial, final = 0.411726 5.35636e-05 Force max component initial, final = 0.381089 3.75519e-05 Final line search alpha, max atom move = 1 3.75519e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57193 | 0.57193 | 0.57193 | 0.0 | 81.64 Neigh | 0.036306 | 0.036306 | 0.036306 | 0.0 | 5.18 Comm | 0.012652 | 0.012652 | 0.012652 | 0.0 | 1.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.07908 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 242638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242638 -410.14102 -410.14102 148.05246 48.71091 78.548618 316.89786 -410.14102 0 242700 -410.14139 -410.14139 1.0905299 1.9603611 25.281235 -23.970007 -410.14139 0 242800 -410.1414 -410.1414 -0.35707929 -0.35555884 -0.38394733 -0.33173171 -410.1414 0 242900 -410.1414 -410.1414 -0.14683443 -0.13569257 -0.21520101 -0.089609715 -410.1414 0 243000 -410.1414 -410.1414 -0.0022386191 -0.00033284414 0.00020560831 -0.0065886215 -410.1414 0 243100 -410.1414 -410.1414 -1.1646168e-05 5.4582621e-06 -3.9500238e-05 -8.9652775e-07 -410.1414 0 243200 -410.1414 -410.1414 3.705822e-09 -4.3586976e-09 -6.0299047e-09 2.1506068e-08 -410.1414 0 243236 -410.1414 -410.1414 -3.2519438e-09 -3.0782578e-09 -6.8055707e-09 1.2799697e-10 -410.1414 0 Loop time of 0.50986 on 1 procs for 598 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 = -410.141023037 -410.141400729 -410.141400729 Force two-norm initial, final = 0.292594 8.48542e-12 Force max component initial, final = 0.27125 5.82603e-12 Final line search alpha, max atom move = 1 5.82603e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.434 | 0.434 | 0.434 | 0.0 | 85.12 Neigh | 0.016063 | 0.016063 | 0.016063 | 0.0 | 3.15 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 2.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.11 Other | | 0.04391 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 243236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243236 -410.1319 -410.1319 79.487517 36.709742 32.224541 169.52827 -410.1319 0 243300 -410.13199 -410.13199 -0.67703306 -0.13125144 -0.71707996 -1.1827678 -410.13199 0 243400 -410.13199 -410.13199 0.13300426 -0.70915201 -0.36078901 1.4689538 -410.13199 0 243500 -410.13199 -410.13199 0.5181041 0.64563795 0.33344057 0.57523378 -410.13199 0 243600 -410.13199 -410.13199 -0.00096305781 0.020569798 -0.0010632216 -0.022395749 -410.13199 0 243700 -410.13199 -410.13199 -6.228515e-05 -8.0204015e-05 7.2206105e-05 -0.00017885754 -410.13199 0 243800 -410.13199 -410.13199 -1.1400179e-06 -1.0463484e-06 -1.0327909e-06 -1.3409144e-06 -410.13199 0 243821 -410.13199 -410.13199 7.0953088e-07 4.9318772e-07 3.8523878e-07 1.2501661e-06 -410.13199 0 Loop time of 0.492816 on 1 procs for 585 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131903563 -410.13199074 -410.13199074 Force two-norm initial, final = 0.154556 1.23043e-09 Force max component initial, final = 0.145125 1.0702e-09 Final line search alpha, max atom move = 1 1.0702e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40966 | 0.40966 | 0.40966 | 0.0 | 83.13 Neigh | 0.0098271 | 0.0098271 | 0.0098271 | 0.0 | 1.99 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 4.34 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.05126 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 243821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243821 -410.13458 -410.13458 3.2994863 7.8408347 -14.05159 16.109214 -410.13458 0 243900 -410.1346 -410.1346 2.2641964 1.9013849 2.2714302 2.619774 -410.1346 0 244000 -410.1346 -410.1346 1.4163603 1.5118413 1.6386697 1.0985698 -410.1346 0 244100 -410.1346 -410.1346 0.61261146 1.1164997 0.33984644 0.38148826 -410.1346 0 244200 -410.1346 -410.1346 -0.0095867104 -0.028351655 -0.022057544 0.021649067 -410.1346 0 244300 -410.1346 -410.1346 -0.00025727162 -0.0003759066 -0.00029371672 -0.00010219155 -410.1346 0 244400 -410.1346 -410.1346 -3.1838018e-06 -4.7434193e-06 -3.9725996e-07 -4.4107262e-06 -410.1346 0 244500 -410.1346 -410.1346 1.0195475e-07 1.1955916e-07 7.8890469e-08 1.0741462e-07 -410.1346 0 244520 -410.1346 -410.1346 -5.0268458e-10 1.3987713e-09 -4.2784196e-09 1.3715946e-09 -410.1346 0 Loop time of 0.832254 on 1 procs for 699 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 = -410.134575267 -410.134595564 -410.134595564 Force two-norm initial, final = 0.0291727 5.48624e-12 Force max component initial, final = 0.0137912 3.66281e-12 Final line search alpha, max atom move = 1 3.66281e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70257 | 0.70257 | 0.70257 | 0.0 | 84.42 Neigh | 0.016513 | 0.016513 | 0.016513 | 0.0 | 1.98 Comm | 0.029746 | 0.029746 | 0.029746 | 0.0 | 3.57 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.0826 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 244520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244520 -410.14863 -410.14863 -69.248244 -14.085271 -57.301556 -136.35791 -410.14863 0 244600 -410.14882 -410.14882 0.75859078 1.0400043 2.0366527 -0.80088471 -410.14882 0 244700 -410.14882 -410.14882 -0.97024351 -0.76318492 -0.95162701 -1.1959186 -410.14882 0 244800 -410.14882 -410.14882 -0.51996848 -0.41414855 -0.41938475 -0.72637215 -410.14882 0 244900 -410.14882 -410.14882 -0.012748118 -0.026831322 -0.003250719 -0.0081623118 -410.14882 0 245000 -410.14882 -410.14882 -0.0020818642 -0.0029963477 -0.0026631544 -0.00058609043 -410.14882 0 245100 -410.14882 -410.14882 -2.3606899e-05 2.9138814e-05 5.6532157e-05 -0.00015649167 -410.14882 0 245200 -410.14882 -410.14882 -3.0063427e-07 -4.8520151e-08 -1.8070287e-06 9.5364599e-07 -410.14882 0 245300 -410.14882 -410.14882 -1.8841689e-08 -1.7808873e-08 -2.5362678e-08 -1.3353518e-08 -410.14882 0 245307 -410.14882 -410.14882 3.138482e-08 -1.2203283e-07 6.8083999e-08 1.4810329e-07 -410.14882 0 Loop time of 1.00313 on 1 procs for 787 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 = -410.148629801 -410.148817684 -410.148817684 Force two-norm initial, final = 0.141423 1.75158e-10 Force max component initial, final = 0.116737 1.2679e-10 Final line search alpha, max atom move = 1 1.2679e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87338 | 0.87338 | 0.87338 | 0.0 | 87.07 Neigh | 0.0062101 | 0.0062101 | 0.0062101 | 0.0 | 0.62 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 1.90 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.08 Other | | 0.1035 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 245307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245307 -410.17336 -410.17336 -123.88954 2.5184444 -95.326255 -278.8608 -410.17336 0 245400 -410.1739 -410.1739 -0.87409823 0.028712467 0.70868972 -3.3596969 -410.1739 0 245500 -410.1739 -410.1739 1.6233143 3.1701877 1.9862716 -0.28651653 -410.1739 0 245600 -410.1739 -410.1739 0.73937874 0.05091985 1.3874424 0.77977402 -410.1739 0 245700 -410.1739 -410.1739 0.052668646 0.0062477849 0.065025326 0.086732826 -410.1739 0 245800 -410.1739 -410.1739 0.00078269357 0.00051984082 0.00081992812 0.0010083118 -410.1739 0 245900 -410.1739 -410.1739 7.1206931e-05 8.0276013e-05 2.7065949e-05 0.00010627883 -410.1739 0 246000 -410.1739 -410.1739 4.7332344e-07 2.38684e-08 5.6509259e-07 8.3100935e-07 -410.1739 0 246100 -410.1739 -410.1739 1.0601391e-08 4.4534419e-09 8.453592e-09 1.8897138e-08 -410.1739 0 246150 -410.1739 -410.1739 2.2594076e-08 3.9712374e-08 1.8297378e-08 9.7724769e-09 -410.1739 0 Loop time of 0.766481 on 1 procs for 843 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 = -410.173364177 -410.173904143 -410.173904143 Force two-norm initial, final = 0.271139 3.84419e-11 Force max component initial, final = 0.23872 3.39919e-11 Final line search alpha, max atom move = 1 3.39919e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 80.13 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 5.30 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 2.70 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.11 Other | | 0.09002 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 39 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 : 246150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246150 -410.20768 -410.20768 -154.39099 66.576932 -128.38221 -401.36769 -410.20768 0 246200 -410.20863 -410.20863 -9.8811191 -18.729122 -1.334186 -9.580049 -410.20863 0 246300 -410.20867 -410.20867 -0.097908162 -0.15794716 -0.05334409 -0.082433233 -410.20867 0 246400 -410.20867 -410.20867 0.55858127 0.29162776 0.78555435 0.5985617 -410.20867 0 246500 -410.20867 -410.20867 0.084485149 0.30089216 -0.056289082 0.0088523705 -410.20867 0 246600 -410.20867 -410.20867 -0.035214663 -0.017058604 0.0027085679 -0.091293953 -410.20867 0 246700 -410.20867 -410.20867 0.0044178024 0.044571128 0.15242777 -0.18374549 -410.20867 0 246800 -410.20867 -410.20867 0.02839976 0.024401563 0.020146995 0.040650721 -410.20867 0 246900 -410.20867 -410.20867 -0.031440772 -0.033946627 -0.035419286 -0.024956403 -410.20867 0 247000 -410.20867 -410.20867 2.3042355e-07 3.0146684e-07 8.9319329e-07 -5.0338949e-07 -410.20867 0 247018 -410.20867 -410.20867 -4.5866861e-07 -9.6741891e-07 -5.694644e-07 1.6087747e-07 -410.20867 0 Loop time of 1.00919 on 1 procs for 868 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 = -410.207683227 -410.208666565 -410.208666565 Force two-norm initial, final = 0.387385 1.02278e-09 Force max component initial, final = 0.343557 8.27911e-10 Final line search alpha, max atom move = 1 8.27911e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84349 | 0.84349 | 0.84349 | 0.0 | 83.58 Neigh | 0.030579 | 0.030579 | 0.030579 | 0.0 | 3.03 Comm | 0.036181 | 0.036181 | 0.036181 | 0.0 | 3.59 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.09789 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 70 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 : 247018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247018 -410.24982 -410.24982 -169.38131 147.4838 -158.91127 -496.71645 -410.24982 0 247100 -410.25122 -410.25122 6.7553658 11.40868 11.264117 -2.4066991 -410.25122 0 247200 -410.25124 -410.25124 -0.21612625 -0.16859984 -0.18763524 -0.29214368 -410.25124 0 247300 -410.25124 -410.25124 -0.15584218 0.042631758 -0.27978776 -0.23037054 -410.25124 0 247400 -410.25124 -410.25124 -0.05438652 -0.084942185 -0.026634091 -0.051583285 -410.25124 0 247500 -410.25124 -410.25124 -4.4950888e-06 3.6939717e-05 -1.784377e-05 -3.2581213e-05 -410.25124 0 247600 -410.25124 -410.25124 -8.9558484e-08 -2.0105685e-07 6.6308184e-08 -1.3392679e-07 -410.25124 0 247700 -410.25124 -410.25124 2.5789481e-09 -8.8163637e-09 2.0507577e-08 -3.9543693e-09 -410.25124 0 247716 -410.25124 -410.25124 3.8659078e-09 -3.1228737e-09 1.0985652e-08 3.7349454e-09 -410.25124 0 Loop time of 0.732582 on 1 procs for 698 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 = -410.24982121 -410.251240944 -410.251240944 Force two-norm initial, final = 0.487737 1.20324e-11 Force max component initial, final = 0.425116 9.40119e-12 Final line search alpha, max atom move = 1 9.40119e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 81.22 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 2.86 Comm | 0.042494 | 0.042494 | 0.042494 | 0.0 | 5.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.0733 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 247716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247716 -410.297 -410.297 -175.0607 216.95055 -187.26389 -554.86877 -410.297 0 247800 -410.29872 -410.29872 9.5439906 4.135506 0.85020755 23.646258 -410.29872 0 247900 -410.29872 -410.29872 1.1869118 0.85546682 2.7360228 -0.030754262 -410.29872 0 248000 -410.29872 -410.29872 0.93590131 0.59910495 0.43320047 1.7753985 -410.29872 0 248100 -410.29872 -410.29872 -0.21016332 -0.31627059 -0.026328476 -0.28789089 -410.29872 0 248200 -410.29872 -410.29872 0.0011807493 0.00022855606 -0.004384467 0.0076981588 -410.29872 0 248300 -410.29872 -410.29872 0.00044567291 0.0020589855 0.00046240334 -0.0011843701 -410.29872 0 248400 -410.29872 -410.29872 -3.1339386e-05 -5.4528013e-05 -1.5212513e-05 -2.4277633e-05 -410.29872 0 248500 -410.29872 -410.29872 8.7955529e-09 8.5979768e-09 -4.0816183e-09 2.18703e-08 -410.29872 0 248507 -410.29872 -410.29872 -1.4865107e-08 -9.1281562e-09 -1.5374635e-08 -2.0092529e-08 -410.29872 0 Loop time of 1.23449 on 1 procs for 791 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296998634 -410.298723536 -410.298723536 Force two-norm initial, final = 0.558459 2.99813e-11 Force max component initial, final = 0.474815 1.71958e-11 Final line search alpha, max atom move = 1 1.71958e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 81.16 Neigh | 0.060163 | 0.060163 | 0.060163 | 0.0 | 4.87 Comm | 0.056422 | 0.056422 | 0.056422 | 0.0 | 4.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1149 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 248507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248507 -410.34503 -410.34503 -170.28959 260.48865 -210.66679 -560.69063 -410.34503 0 248600 -410.34676 -410.34676 -5.8136338 -10.467486 -2.1099037 -4.8635123 -410.34676 0 248700 -410.34677 -410.34677 -0.84499522 -0.26541233 2.8437628 -5.1133361 -410.34677 0 248800 -410.34677 -410.34677 3.7497058 4.9120709 5.4745943 0.86245204 -410.34677 0 248900 -410.34677 -410.34677 -0.19909639 0.34037859 -0.17346609 -0.76420166 -410.34677 0 249000 -410.34677 -410.34677 0.00029343275 0.00050071566 -5.8813794e-05 0.00043839639 -410.34677 0 249100 -410.34677 -410.34677 1.8050955e-07 2.0592851e-07 -4.6256632e-08 3.8185676e-07 -410.34677 0 249125 -410.34677 -410.34677 -6.0997142e-07 -8.252456e-07 -5.210469e-07 -4.8362177e-07 -410.34677 0 Loop time of 0.896357 on 1 procs for 618 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 = -410.345026615 -410.346771084 -410.346771084 Force two-norm initial, final = 0.581244 1.34935e-09 Force max component initial, final = 0.479721 7.05781e-10 Final line search alpha, max atom move = 1 7.05781e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73739 | 0.73739 | 0.73739 | 0.0 | 82.27 Neigh | 0.021418 | 0.021418 | 0.021418 | 0.0 | 2.39 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 2.10 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.1179 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 54 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 : 249125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249125 -410.38806 -410.38806 -144.70686 283.17363 -224.32293 -492.97128 -410.38806 0 249200 -410.38941 -410.38941 12.237524 11.077478 26.798901 -1.1638064 -410.38941 0 249300 -410.38942 -410.38942 2.5742758 3.1753983 -1.1350161 5.6824451 -410.38942 0 249400 -410.38942 -410.38942 0.98874453 2.1455852 -0.32207041 1.1427188 -410.38942 0 249500 -410.38942 -410.38942 -0.44680644 -0.37022899 0.10284607 -1.0730364 -410.38942 0 249600 -410.38942 -410.38942 -0.30384683 -0.5683141 -0.054448032 -0.28877836 -410.38942 0 249700 -410.38942 -410.38942 -0.059205452 -0.016325015 -0.039102459 -0.12218888 -410.38942 0 249800 -410.38942 -410.38942 -0.023387071 -0.033790029 -0.052057745 0.015686561 -410.38942 0 249900 -410.38942 -410.38942 -4.2976324e-05 -3.8921711e-05 0.00017171834 -0.0002617256 -410.38942 0 250000 -410.38942 -410.38942 -1.5246111e-07 -2.468139e-07 -1.3111141e-07 -7.9458012e-08 -410.38942 0 250048 -410.38942 -410.38942 2.8295416e-09 3.3980832e-09 -2.1143227e-09 7.2048642e-09 -410.38942 0 Loop time of 1.08515 on 1 procs for 923 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 = -410.38805972 -410.38942008 -410.38942008 Force two-norm initial, final = 0.540986 9.22519e-12 Force max component initial, final = 0.421716 6.16431e-12 Final line search alpha, max atom move = 1 6.16431e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89556 | 0.89556 | 0.89556 | 0.0 | 82.53 Neigh | 0.023279 | 0.023279 | 0.023279 | 0.0 | 2.15 Comm | 0.042913 | 0.042913 | 0.042913 | 0.0 | 3.95 Output | 0.012432 | 0.012432 | 0.012432 | 0.0 | 1.15 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.10 Other | | 0.1099 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 250048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250048 -410.41887 -410.41887 -90.358424 288.15779 -222.66513 -336.56793 -410.41887 0 250100 -410.41953 -410.41953 -19.978812 -16.516412 -38.693042 -4.7269827 -410.41953 0 250200 -410.41954 -410.41954 0.15344688 0.19363618 0.19604427 0.070660196 -410.41954 0 250300 -410.41954 -410.41954 0.18742883 0.25134829 -0.11687392 0.42781212 -410.41954 0 250400 -410.41954 -410.41954 0.00011795879 -0.00058296762 -0.00062420229 0.0015610463 -410.41954 0 250436 -410.41954 -410.41954 0.0017650228 0.0022440621 0.0020139041 0.0010371021 -410.41954 0 Loop time of 0.366235 on 1 procs for 388 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418868773 -410.419544275 -410.419544275 Force two-norm initial, final = 0.434828 3.1467e-06 Force max component initial, final = 0.287882 1.91875e-06 Final line search alpha, max atom move = 1 1.91875e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30301 | 0.30301 | 0.30301 | 0.0 | 82.74 Neigh | 0.017715 | 0.017715 | 0.017715 | 0.0 | 4.84 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 3.13 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.11 Other | | 0.03357 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 250436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250436 -410.43001 -410.43001 -7.6048167 273.13569 -200.89235 -95.057792 -410.43001 0 250500 -410.43013 -410.43013 -0.18364952 -1.5271634 -1.6811151 2.6573299 -410.43013 0 250600 -410.43013 -410.43013 2.0412145 3.5452889 0.8872366 1.6911181 -410.43013 0 250700 -410.43013 -410.43013 -0.70363891 -0.10597045 0.18897493 -2.1939212 -410.43013 0 250800 -410.43013 -410.43013 0.05680102 -0.45338056 0.83053608 -0.20675246 -410.43013 0 250900 -410.43013 -410.43013 0.13559036 0.10336757 0.20931217 0.094091351 -410.43013 0 250948 -410.43013 -410.43013 -0.011669739 0.0061334887 -0.0085193058 -0.032623399 -410.43013 0 Loop time of 0.403178 on 1 procs for 512 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 = -410.430008449 -410.430132337 -410.430132337 Force two-norm initial, final = 0.303154 3.46217e-05 Force max component initial, final = 0.233606 2.79035e-05 Final line search alpha, max atom move = 1 2.79035e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34715 | 0.34715 | 0.34715 | 0.0 | 86.10 Neigh | 0.0057611 | 0.0057611 | 0.0057611 | 0.0 | 1.43 Comm | 0.012146 | 0.012146 | 0.012146 | 0.0 | 3.01 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.03755 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 16 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 : 250948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250948 -410.41603 -410.41603 91.900381 233.52144 -161.49098 203.67068 -410.41603 0 251000 -410.4163 -410.4163 -3.8199538 6.4685855 -10.640615 -7.2878319 -410.4163 0 251100 -410.41631 -410.41631 -1.9723065 -0.37827313 -1.7085509 -3.8300956 -410.41631 0 251200 -410.41631 -410.41631 -0.34647879 -0.60727517 -0.12416312 -0.30799807 -410.41631 0 251300 -410.41631 -410.41631 -0.13708501 0.32829536 -1.1088193 0.36926889 -410.41631 0 251400 -410.41631 -410.41631 0.00024794934 0.00012743328 0.00095671796 -0.00034030324 -410.41631 0 251500 -410.41631 -410.41631 -7.904919e-07 -5.6900152e-07 -2.7974764e-06 9.9500224e-07 -410.41631 0 251600 -410.41631 -410.41631 3.5972631e-07 3.7713811e-07 -6.0213294e-09 7.0806214e-07 -410.41631 0 251613 -410.41631 -410.41631 1.450339e-08 1.1044929e-08 2.0060941e-08 1.24043e-08 -410.41631 0 Loop time of 0.676992 on 1 procs for 665 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 = -410.416031243 -410.416308714 -410.416308714 Force two-norm initial, final = 0.305587 2.57207e-11 Force max component initial, final = 0.199723 1.71615e-11 Final line search alpha, max atom move = 1 1.71615e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55583 | 0.55583 | 0.55583 | 0.0 | 82.10 Neigh | 0.014913 | 0.014913 | 0.014913 | 0.0 | 2.20 Comm | 0.029372 | 0.029372 | 0.029372 | 0.0 | 4.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.07609 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 32 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 : 251613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251613 -410.37569 -410.37569 190.49407 169.53319 -112.32672 514.27575 -410.37569 0 251700 -410.37707 -410.37707 -24.276008 -45.938337 7.4411838 -34.330872 -410.37707 0 251800 -410.37707 -410.37707 -2.570358 -3.6814607 -2.6208337 -1.4087796 -410.37707 0 251900 -410.37708 -410.37708 -1.6668965 -3.7270067 -0.6145144 -0.65916834 -410.37708 0 252000 -410.37708 -410.37708 -0.14114318 -0.15757256 -0.11965344 -0.14620354 -410.37708 0 252100 -410.37708 -410.37708 0.019178562 0.037974517 0.0081414211 0.01141975 -410.37708 0 252200 -410.37708 -410.37708 -0.00058205329 -0.00040808513 -0.00049151383 -0.0008465609 -410.37708 0 252300 -410.37708 -410.37708 -3.8523035e-05 -5.5703407e-05 -4.3296946e-05 -1.6568753e-05 -410.37708 0 252400 -410.37708 -410.37708 4.3270033e-08 1.1075256e-07 8.417705e-09 1.0639835e-08 -410.37708 0 252425 -410.37708 -410.37708 1.0874353e-10 -3.9837137e-09 -1.8480588e-09 6.1580031e-09 -410.37708 0 Loop time of 1.11411 on 1 procs for 812 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 = -410.375691796 -410.377076932 -410.377076932 Force two-norm initial, final = 0.496579 1.00254e-11 Force max component initial, final = 0.439875 5.26662e-12 Final line search alpha, max atom move = 1 5.26662e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93612 | 0.93612 | 0.93612 | 0.0 | 84.02 Neigh | 0.044927 | 0.044927 | 0.044927 | 0.0 | 4.03 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 1.88 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.1111 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 252425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252425 -410.31248 -410.31248 270.80772 88.169707 -63.531 787.78445 -410.31248 0 252500 -410.31555 -410.31555 -15.740465 -7.0800984 -6.0732568 -34.06804 -410.31555 0 252600 -410.31558 -410.31558 -1.4694484 -1.465233 -3.2405986 0.29748638 -410.31558 0 252700 -410.31558 -410.31558 -0.62165844 0.48765827 -0.69710422 -1.6555294 -410.31558 0 252800 -410.31558 -410.31558 -0.82239734 0.13576865 -1.2298557 -1.3731049 -410.31558 0 252900 -410.31558 -410.31558 -0.0094077329 -0.013831989 -0.011025547 -0.0033656627 -410.31558 0 253000 -410.31558 -410.31558 4.0477648e-05 3.5146204e-05 2.9740848e-05 5.6545891e-05 -410.31558 0 253100 -410.31558 -410.31558 -1.5069287e-07 -1.7794846e-06 4.0693458e-07 9.2047139e-07 -410.31558 0 253164 -410.31558 -410.31558 3.1560386e-08 3.9734755e-08 5.0348337e-08 4.5980658e-09 -410.31558 0 Loop time of 0.625857 on 1 procs for 739 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 = -410.312477564 -410.315579058 -410.315579058 Force two-norm initial, final = 0.718492 6.06693e-11 Force max component initial, final = 0.673914 4.30826e-11 Final line search alpha, max atom move = 1 4.30826e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51189 | 0.51189 | 0.51189 | 0.0 | 81.79 Neigh | 0.029716 | 0.029716 | 0.029716 | 0.0 | 4.75 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 3.30 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.13 Other | | 0.06264 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 74 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 : 253164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253164 -410.233 -410.233 320.70046 -1.059404 -24.808209 987.96901 -410.233 0 253200 -410.23755 -410.23755 -3.7834026 -6.8025353 -6.768066 2.2203935 -410.23755 0 253300 -410.23772 -410.23772 -1.5814697 5.7294011 -4.1100569 -6.3637533 -410.23772 0 253400 -410.23773 -410.23773 0.91692341 3.1101539 -1.1880085 0.82862483 -410.23773 0 253500 -410.23773 -410.23773 0.73736486 1.433429 -0.48772425 1.2663898 -410.23773 0 253600 -410.23773 -410.23773 -0.019554997 -0.12840917 -0.11184059 0.18158478 -410.23773 0 253700 -410.23773 -410.23773 -0.27043924 -0.26021507 -0.2083102 -0.34279246 -410.23773 0 253800 -410.23773 -410.23773 -0.0017860214 0.022962041 0.023285217 -0.051605322 -410.23773 0 253900 -410.23773 -410.23773 -0.0050246114 -0.0046766315 -0.0019047422 -0.0084924604 -410.23773 0 254000 -410.23773 -410.23773 -4.4424316e-06 -5.8591487e-06 -5.795704e-06 -1.6724423e-06 -410.23773 0 254100 -410.23773 -410.23773 -1.4592373e-08 -2.2979342e-08 -1.6171794e-08 -4.6259832e-09 -410.23773 0 254111 -410.23773 -410.23773 3.8174503e-09 2.2983876e-09 3.5422304e-09 5.6117328e-09 -410.23773 0 Loop time of 1.16984 on 1 procs for 947 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 = -410.232995478 -410.237729722 -410.237729722 Force two-norm initial, final = 0.894178 1.35185e-11 Force max component initial, final = 0.845337 4.8007e-12 Final line search alpha, max atom move = 1 4.8007e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99549 | 0.99549 | 0.99549 | 0.0 | 85.10 Neigh | 0.036336 | 0.036336 | 0.036336 | 0.0 | 3.11 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 2.16 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.1116 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 87 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 : 254111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254111 -410.14449 -410.14449 338.00651 -88.520223 -2.9013124 1105.4411 -410.14449 0 254200 -410.15023 -410.15023 21.465263 9.5820152 34.746214 20.06756 -410.15023 0 254300 -410.15026 -410.15026 -1.0325726 0.48016074 -3.4657317 -0.11214685 -410.15026 0 254400 -410.15026 -410.15026 -0.29995469 -0.51047278 -0.17494881 -0.21444249 -410.15026 0 254500 -410.15026 -410.15026 -0.043157141 -0.20362845 -0.011701913 0.085858937 -410.15026 0 254600 -410.15026 -410.15026 -0.0097923927 0.010011389 0.046475594 -0.085864161 -410.15026 0 254700 -410.15026 -410.15026 0.00024795546 -0.0038481754 0.00027664936 0.0043153924 -410.15026 0 254800 -410.15026 -410.15026 -3.2836033e-06 7.9999962e-06 1.3183037e-05 -3.1033843e-05 -410.15026 0 254900 -410.15026 -410.15026 -2.0307011e-08 -1.914241e-08 3.3795275e-08 -7.5573898e-08 -410.15026 0 254967 -410.15026 -410.15026 1.8409864e-08 1.3658546e-08 3.0580518e-09 3.8512994e-08 -410.15026 0 Loop time of 1.24962 on 1 procs for 856 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 = -410.144490921 -410.150255751 -410.150255751 Force two-norm initial, final = 1.00313 4.31465e-11 Force max component initial, final = 0.946081 3.29544e-11 Final line search alpha, max atom move = 1 3.29544e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0991 | 1.0991 | 1.0991 | 0.0 | 87.95 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 2.43 Comm | 0.023749 | 0.023749 | 0.023749 | 0.0 | 1.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.07 Other | | 0.09547 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 254967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254967 -410.05329 -410.05329 333.87202 -159.04558 3.9975538 1156.6641 -410.05329 0 255000 -410.05915 -410.05915 -4.3110275 1.1340549 -2.6432107 -11.423927 -410.05915 0 255100 -410.05939 -410.05939 -4.4707327 2.0336842 2.3560147 -17.801897 -410.05939 0 255200 -410.05939 -410.05939 -1.8285145 -3.0843376 0.57589826 -2.9771042 -410.05939 0 255300 -410.05939 -410.05939 0.00082805774 -0.011588697 0.0043645811 0.0097082896 -410.05939 0 255400 -410.05939 -410.05939 8.7220156e-07 -5.9474612e-06 -1.6794219e-05 2.5358285e-05 -410.05939 0 255500 -410.05939 -410.05939 -9.2273544e-09 3.2237841e-08 5.9866271e-08 -1.1978617e-07 -410.05939 0 255515 -410.05939 -410.05939 1.7584399e-09 6.6016659e-09 1.7566496e-09 -3.0829958e-09 -410.05939 0 Loop time of 0.929513 on 1 procs for 548 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 = -410.053290826 -410.059391632 -410.059391632 Force two-norm initial, final = 1.05421 1.64064e-11 Force max component initial, final = 0.990179 5.6543e-12 Final line search alpha, max atom move = 1 5.6543e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76682 | 0.76682 | 0.76682 | 0.0 | 82.50 Neigh | 0.050781 | 0.050781 | 0.050781 | 0.0 | 5.46 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 3.04 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.08302 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 255515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255515 -409.96466 -409.96466 324.64515 -192.56631 7.6610998 1158.8407 -409.96466 0 255600 -409.97053 -409.97053 25.508378 44.818312 2.5875259 29.119295 -409.97053 0 255700 -409.97055 -409.97055 0.20806968 -0.94280514 0.76820953 0.79880464 -409.97055 0 255800 -409.97055 -409.97055 0.0086894049 0.021114565 -0.0088756311 0.013829281 -409.97055 0 255900 -409.97055 -409.97055 -2.2447349e-05 0.0010650188 0.0012547115 -0.0023870724 -409.97055 0 256000 -409.97055 -409.97055 -4.2187837e-08 -2.4137525e-07 8.2058261e-08 3.2753478e-08 -409.97055 0 256015 -409.97055 -409.97055 2.9005322e-09 5.2246054e-09 9.1719627e-09 -5.6949714e-09 -409.97055 0 Loop time of 0.836089 on 1 procs for 500 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 = -409.964661345 -409.970546818 -409.970546818 Force two-norm initial, final = 1.05791 1.42414e-11 Force max component initial, final = 0.992307 7.85575e-12 Final line search alpha, max atom move = 1 7.85575e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65 | 0.65 | 0.65 | 0.0 | 77.74 Neigh | 0.061291 | 0.061291 | 0.061291 | 0.0 | 7.33 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 3.56 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.0944 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 256015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256015 -409.88305 -409.88305 316.92072 -182.21079 16.509567 1116.4634 -409.88305 0 256100 -409.88829 -409.88829 0.66393246 -0.90917031 1.7813381 1.1196296 -409.88829 0 256200 -409.88831 -409.88831 -0.26111902 -0.51380698 0.71468119 -0.98423128 -409.88831 0 256300 -409.88831 -409.88831 -0.51920703 -0.36525303 -0.66851293 -0.52385515 -409.88831 0 256400 -409.88831 -409.88831 -0.017038134 0.22254578 -0.21097876 -0.062681422 -409.88831 0 256500 -409.88831 -409.88831 -0.0187686 -0.01788155 -0.016639627 -0.021784623 -409.88831 0 256600 -409.88831 -409.88831 0.0019787254 0.0068129585 -0.0095920514 0.008715269 -409.88831 0 256700 -409.88831 -409.88831 0.00022322316 0.00011907596 0.00047967218 7.0921344e-05 -409.88831 0 256800 -409.88831 -409.88831 -1.0078682e-07 -1.1691128e-07 -3.2862404e-08 -1.5258678e-07 -409.88831 0 256860 -409.88831 -409.88831 6.2436589e-08 2.8173394e-08 1.241595e-07 3.4976872e-08 -409.88831 0 Loop time of 0.970901 on 1 procs for 845 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 = -409.883047564 -409.88831128 -409.88831128 Force two-norm initial, final = 1.01634 1.13687e-10 Force max component initial, final = 0.95628 1.06372e-10 Final line search alpha, max atom move = 1 1.06372e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80365 | 0.80365 | 0.80365 | 0.0 | 82.77 Neigh | 0.041151 | 0.041151 | 0.041151 | 0.0 | 4.24 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.17 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.1041 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 65 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 : 256860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256860 -409.81183 -409.81183 301.42794 -146.91835 24.632779 1026.5694 -409.81183 0 256900 -409.816 -409.816 -91.740464 32.860518 -63.904895 -244.17702 -409.816 0 257000 -409.81616 -409.81616 -0.26725503 -0.209721 -0.37439174 -0.21765236 -409.81616 0 257100 -409.81616 -409.81616 -0.67004031 -0.64646559 -2.0937829 0.73012752 -409.81616 0 257200 -409.81616 -409.81616 -0.26161898 -0.072568808 -0.27731043 -0.43497771 -409.81616 0 257300 -409.81616 -409.81616 0.0089560328 0.070325896 0.0093464363 -0.052804234 -409.81616 0 257400 -409.81616 -409.81616 0.0065943824 0.009017244 -0.010845316 0.021611219 -409.81616 0 257500 -409.81616 -409.81616 -0.0082458601 -0.013490163 0.0079672057 -0.019214623 -409.81616 0 257600 -409.81616 -409.81616 -0.00010820746 -0.00013405535 -0.00013719826 -5.3368764e-05 -409.81616 0 257700 -409.81616 -409.81616 1.4000788e-08 4.6658111e-08 -7.0871884e-09 2.4314412e-09 -409.81616 0 257717 -409.81616 -409.81616 4.762128e-11 4.0353294e-09 -1.1148201e-09 -2.7776454e-09 -409.81616 0 Loop time of 1.01107 on 1 procs for 857 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 = -409.811832654 -409.81615945 -409.81615945 Force two-norm initial, final = 0.930168 3.26971e-11 Force max component initial, final = 0.879529 8.88175e-12 Final line search alpha, max atom move = 1 8.88175e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8239 | 0.8239 | 0.8239 | 0.0 | 81.49 Neigh | 0.071797 | 0.071797 | 0.071797 | 0.0 | 7.10 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 2.23 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Other | | 0.09187 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 257717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257717 -409.75267 -409.75267 266.98212 -111.2622 21.587648 890.62091 -409.75267 0 257800 -409.75587 -409.75587 2.0183934 5.8189428 -24.750705 24.986942 -409.75587 0 257900 -409.75587 -409.75587 1.1342987 1.0111933 0.61333961 1.7783633 -409.75587 0 258000 -409.75587 -409.75587 0.98425965 1.2118058 0.60614089 1.1348323 -409.75587 0 258100 -409.75587 -409.75587 0.33211923 0.27550173 -0.0076319529 0.72848792 -409.75587 0 258200 -409.75587 -409.75587 -0.079361086 -0.056766879 -0.024744821 -0.15657156 -409.75587 0 258300 -409.75587 -409.75587 -0.016083881 -0.027730424 -0.023651178 0.0031299585 -409.75587 0 258400 -409.75587 -409.75587 -0.041459347 -0.03751263 -0.07487208 -0.011993331 -409.75587 0 258500 -409.75587 -409.75587 -0.00053797952 -0.00064360456 -0.00052390302 -0.00044643098 -409.75587 0 258541 -409.75587 -409.75587 -2.0024466e-08 -3.8952348e-09 -3.5002594e-07 2.9384778e-07 -409.75587 0 Loop time of 0.64954 on 1 procs for 824 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 = -409.752668531 -409.755872189 -409.755872189 Force two-norm initial, final = 0.804155 8.26786e-09 Force max component initial, final = 0.763261 1.92288e-09 Final line search alpha, max atom move = 1 1.92288e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54631 | 0.54631 | 0.54631 | 0.0 | 84.11 Neigh | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.76 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 3.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.06306 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 258541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258541 -409.70546 -409.70546 216.10969 -84.383209 7.8096928 724.90258 -409.70546 0 258600 -409.70752 -409.70752 11.017056 5.1587461 6.6566385 21.235782 -409.70752 0 258700 -409.70756 -409.70756 -1.0882462 -2.2765077 -0.8504409 -0.13778998 -409.70756 0 258800 -409.70756 -409.70756 -0.39806337 0.0048770008 -0.29055175 -0.90851536 -409.70756 0 258900 -409.70756 -409.70756 1.1129251 3.9419006 -1.7780631 1.1749378 -409.70756 0 259000 -409.70756 -409.70756 -0.59536766 -0.45934104 -0.48802367 -0.83873828 -409.70756 0 259100 -409.70756 -409.70756 -0.056900897 -0.087788281 -0.05065568 -0.03225873 -409.70756 0 259200 -409.70756 -409.70756 -0.0011389886 -0.0021736895 -0.00013672985 -0.0011065463 -409.70756 0 259300 -409.70756 -409.70756 0.00069510764 0.00073792042 0.00061162314 0.00073577935 -409.70756 0 259400 -409.70756 -409.70756 -4.6873709e-08 -2.876661e-08 -7.3751044e-08 -3.8103475e-08 -409.70756 0 259426 -409.70756 -409.70756 -5.0744973e-09 -3.6298932e-09 -6.7933637e-09 -4.800235e-09 -409.70756 0 Loop time of 0.962541 on 1 procs for 885 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 = -409.705455981 -409.707561997 -409.707561997 Force two-norm initial, final = 0.653262 1.15583e-11 Force max component initial, final = 0.621394 5.82452e-12 Final line search alpha, max atom move = 1 5.82452e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79742 | 0.79742 | 0.79742 | 0.0 | 82.84 Neigh | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.01 Comm | 0.038057 | 0.038057 | 0.038057 | 0.0 | 3.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.1067 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 259426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259426 -409.66956 -409.66956 163.63631 -54.428477 -4.6700342 550.00744 -409.66956 0 259500 -409.67076 -409.67076 0.82359425 7.251002 -17.031168 12.250949 -409.67076 0 259600 -409.67077 -409.67077 -3.0633543 -0.28148538 -4.6689552 -4.2396223 -409.67077 0 259700 -409.67077 -409.67077 -0.23376642 -0.25176082 -0.11091216 -0.33862627 -409.67077 0 259800 -409.67077 -409.67077 0.025571461 0.037809676 0.033264091 0.0056406152 -409.67077 0 259804 -409.67077 -409.67077 -0.0015150351 0.00068373032 -0.0044704852 -0.00075835034 -409.67077 0 Loop time of 0.381835 on 1 procs for 378 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 = -409.669557795 -409.670766647 -409.670766647 Force two-norm initial, final = 0.494513 6.9648e-06 Force max component initial, final = 0.471566 3.83355e-06 Final line search alpha, max atom move = 1 3.83355e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2821 | 0.2821 | 0.2821 | 0.0 | 73.88 Neigh | 0.049886 | 0.049886 | 0.049886 | 0.0 | 13.06 Comm | 0.0099766 | 0.0099766 | 0.0099766 | 0.0 | 2.61 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.09 Other | | 0.03946 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 259804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259804 -409.64506 -409.64506 113.66098 -23.428488 -9.0666521 373.47808 -409.64506 0 259900 -409.64562 -409.64562 -0.44111577 0.095084517 -0.20606301 -1.2123688 -409.64562 0 260000 -409.64562 -409.64562 0.8953043 2.251538 0.96507265 -0.53069779 -409.64562 0 260100 -409.64562 -409.64562 0.00022020029 0.0095488781 0.003239502 -0.012127779 -409.64562 0 260200 -409.64562 -409.64562 -0.0028834437 -0.0024195283 -0.0027131798 -0.0035176231 -409.64562 0 260300 -409.64562 -409.64562 1.1175425e-07 1.9350443e-07 3.4669401e-08 1.0708893e-07 -409.64562 0 260378 -409.64562 -409.64562 -6.686755e-08 -1.1370131e-07 1.6488256e-08 -1.0338959e-07 -409.64562 0 Loop time of 0.551312 on 1 procs for 574 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 = -409.64506011 -409.64561756 -409.64561756 Force two-norm initial, final = 0.334782 1.32892e-10 Force max component initial, final = 0.320263 9.75126e-11 Final line search alpha, max atom move = 1 9.75126e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46147 | 0.46147 | 0.46147 | 0.0 | 83.70 Neigh | 0.015069 | 0.015069 | 0.015069 | 0.0 | 2.73 Comm | 0.029927 | 0.029927 | 0.029927 | 0.0 | 5.43 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.0441 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 260378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260378 -409.63285 -409.63285 62.508443 -0.28277228 -8.2873292 196.09543 -409.63285 0 260400 -409.63299 -409.63299 -2.7306241 -9.2477409 1.5563034 -0.50043481 -409.63299 0 260500 -409.63301 -409.63301 1.0661703 1.4243424 1.6354109 0.13875771 -409.63301 0 260600 -409.63301 -409.63301 0.27124333 0.26590408 0.64998577 -0.10215985 -409.63301 0 260700 -409.63301 -409.63301 0.024566749 0.025503847 0.041499376 0.0066970226 -409.63301 0 260800 -409.63301 -409.63301 -7.871106e-06 0.00028973899 -1.0896728e-05 -0.00030245558 -409.63301 0 260900 -409.63301 -409.63301 3.2641221e-06 4.2411829e-06 3.6587421e-06 1.8924413e-06 -409.63301 0 260995 -409.63301 -409.63301 3.1783731e-09 1.2986381e-08 -2.3930112e-09 -1.0582504e-09 -409.63301 0 Loop time of 0.505012 on 1 procs for 617 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 = -409.632854199 -409.633008611 -409.633008611 Force two-norm initial, final = 0.17538 2.07878e-11 Force max component initial, final = 0.168173 1.11378e-11 Final line search alpha, max atom move = 1 1.11378e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42462 | 0.42462 | 0.42462 | 0.0 | 84.08 Neigh | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.46 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 3.41 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.04999 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 260995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260995 -409.63375 -409.63375 10.774916 18.132288 -6.1139337 20.306394 -409.63375 0 261000 -409.63375 -409.63375 -9.8303008 6.1638242 -21.815008 -13.839719 -409.63375 0 261100 -409.63376 -409.63376 0.0064284998 -0.062281902 -0.35147101 0.43303841 -409.63376 0 261200 -409.63376 -409.63376 0.0025707486 -0.091083764 0.14014444 -0.041348428 -409.63376 0 261300 -409.63376 -409.63376 -0.0032261242 -0.016276171 0.031074706 -0.024476907 -409.63376 0 261400 -409.63376 -409.63376 -0.00039484492 -0.0006423655 0.00013945038 -0.00068161964 -409.63376 0 261500 -409.63376 -409.63376 5.8109891e-09 4.3247282e-08 -5.1031165e-08 2.521685e-08 -409.63376 0 261535 -409.63376 -409.63376 4.0303492e-09 -8.3773836e-09 5.8088694e-09 1.4659562e-08 -409.63376 0 Loop time of 0.413063 on 1 procs for 540 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 = -409.633746055 -409.633756213 -409.633756213 Force two-norm initial, final = 0.0271521 1.59365e-11 Force max component initial, final = 0.0174159 1.25729e-11 Final line search alpha, max atom move = 1 1.25729e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35631 | 0.35631 | 0.35631 | 0.0 | 86.26 Neigh | 0.0022223 | 0.0022223 | 0.0022223 | 0.0 | 0.54 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 3.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.04073 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 261535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261535 -409.64747 -409.64747 -41.404738 31.783326 -3.2377944 -152.75975 -409.64747 0 261600 -409.64759 -409.64759 1.4845126 0.64081493 3.1180376 0.69468526 -409.64759 0 261700 -409.6476 -409.6476 0.33806082 0.81677914 0.22661416 -0.02921084 -409.6476 0 261800 -409.6476 -409.6476 0.40388522 0.32042185 -0.11981527 1.0110491 -409.6476 0 261900 -409.6476 -409.6476 0.014741472 -0.043892593 0.13089258 -0.042775575 -409.6476 0 262000 -409.6476 -409.6476 1.5491279e-05 7.7504053e-05 1.9584588e-05 -5.0614802e-05 -409.6476 0 262100 -409.6476 -409.6476 1.2955177e-08 -6.3951977e-08 6.6906974e-08 3.5910535e-08 -409.6476 0 262200 -409.6476 -409.6476 -8.437316e-09 -1.4921145e-09 -9.5111789e-09 -1.4308654e-08 -409.6476 0 262202 -409.6476 -409.6476 -2.026345e-09 -3.5680938e-09 -1.891153e-09 -6.1978807e-10 -409.6476 0 Loop time of 0.618438 on 1 procs for 667 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 = -409.647470806 -409.647595256 -409.647595256 Force two-norm initial, final = 0.141658 4.22782e-12 Force max component initial, final = 0.131016 3.06003e-12 Final line search alpha, max atom move = 1 3.06003e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52813 | 0.52813 | 0.52813 | 0.0 | 85.40 Neigh | 0.0047164 | 0.0047164 | 0.0047164 | 0.0 | 0.76 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 2.68 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.06827 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 262202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262202 -409.6728 -409.6728 -93.80432 44.25457 -0.61850484 -325.04902 -409.6728 0 262300 -409.67329 -409.67329 -3.8168287 0.078819985 -0.18313106 -11.346175 -409.67329 0 262400 -409.67329 -409.67329 -0.47711151 0.70180758 -2.5062133 0.37307119 -409.67329 0 262500 -409.67329 -409.67329 1.1772653 0.079773171 2.0176021 1.4344205 -409.67329 0 262600 -409.67329 -409.67329 0.060778713 0.1895438 0.13894399 -0.14615165 -409.67329 0 262686 -409.67329 -409.67329 0.0075139863 -0.052635092 0.072243519 0.0029335325 -409.67329 0 Loop time of 0.797269 on 1 procs for 484 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 = -409.672804318 -409.67329336 -409.67329336 Force two-norm initial, final = 0.295265 8.42409e-05 Force max component initial, final = 0.278771 6.19523e-05 Final line search alpha, max atom move = 1 6.19523e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68001 | 0.68001 | 0.68001 | 0.0 | 85.29 Neigh | 0.046001 | 0.046001 | 0.046001 | 0.0 | 5.77 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 2.17 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.06 Other | | 0.05345 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 58 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 : 262686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262686 -409.70875 -409.70875 -146.90856 62.859766 -2.5284732 -501.05698 -409.70875 0 262700 -409.70971 -409.70971 108.37742 120.34743 215.08165 -10.296813 -409.70971 0 262800 -409.70986 -409.70986 -5.8761809 -2.6131224 -1.1853029 -13.830117 -409.70986 0 262900 -409.70986 -409.70986 1.3227447 2.04452 0.97921748 0.9444966 -409.70986 0 263000 -409.70986 -409.70986 0.093533647 0.43310459 -0.15299748 0.00049383287 -409.70986 0 263100 -409.70986 -409.70986 0.0015227048 0.0033915759 0.0015049689 -0.0003284304 -409.70986 0 263200 -409.70986 -409.70986 2.3317704e-05 -2.605739e-05 7.0583762e-05 2.5426741e-05 -409.70986 0 263300 -409.70986 -409.70986 -3.6301954e-08 -3.5968063e-08 -3.1142403e-08 -4.1795396e-08 -409.70986 0 263384 -409.70986 -409.70986 -7.4400241e-10 -1.7944721e-09 -6.2299114e-10 1.8545603e-10 -409.70986 0 Loop time of 1.04689 on 1 procs for 698 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 = -409.70875062 -409.70986036 -409.70986036 Force two-norm initial, final = 0.452679 2.56129e-12 Force max component initial, final = 0.429681 1.53855e-12 Final line search alpha, max atom move = 1 1.53855e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78305 | 0.78305 | 0.78305 | 0.0 | 74.80 Neigh | 0.089194 | 0.089194 | 0.089194 | 0.0 | 8.52 Comm | 0.035115 | 0.035115 | 0.035115 | 0.0 | 3.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.1387 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 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 : 263384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263384 -409.75547 -409.75547 -206.4023 78.262454 -13.062021 -684.40733 -409.75547 0 263400 -409.75727 -409.75727 -18.035302 -51.303682 15.279574 -18.081797 -409.75727 0 263500 -409.75749 -409.75749 16.181662 14.852755 7.1300955 26.562136 -409.75749 0 263600 -409.7575 -409.7575 1.3073267 0.073615749 2.0612746 1.7870897 -409.7575 0 263700 -409.7575 -409.7575 0.08167309 0.081089133 0.049344236 0.1145859 -409.7575 0 263800 -409.7575 -409.7575 0.0027471499 -0.00038990212 -0.025995003 0.034626355 -409.7575 0 263900 -409.7575 -409.7575 1.4206688e-05 -5.3603459e-05 -7.0515366e-05 0.00016673889 -409.7575 0 264000 -409.7575 -409.7575 1.676212e-05 2.4228071e-05 1.8538627e-05 7.5196612e-06 -409.7575 0 264100 -409.7575 -409.7575 3.6386974e-09 8.6072563e-09 4.3782497e-09 -2.0694139e-09 -409.7575 0 264132 -409.7575 -409.7575 3.8286535e-10 7.8663023e-10 -1.6204422e-09 1.9824081e-09 -409.7575 0 Loop time of 1.30858 on 1 procs for 748 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 = -409.755474691 -409.757495957 -409.757495957 Force two-norm initial, final = 0.615812 4.24858e-12 Force max component initial, final = 0.58683 1.69991e-12 Final line search alpha, max atom move = 1 1.69991e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 80.68 Neigh | 0.0956 | 0.0956 | 0.0956 | 0.0 | 7.31 Comm | 0.051296 | 0.051296 | 0.051296 | 0.0 | 3.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.105 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 264132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264132 -409.81413 -409.81413 -267.3645 87.609436 -27.194752 -862.50818 -409.81413 0 264200 -409.8173 -409.8173 -8.6202051 -24.609643 -6.4720965 5.2211247 -409.8173 0 264300 -409.81732 -409.81732 3.5626501 2.2721203 8.2381406 0.17768946 -409.81732 0 264400 -409.81732 -409.81732 0.49170351 0.97409545 0.19274402 0.30827106 -409.81732 0 264500 -409.81732 -409.81732 0.0066793945 0.012726333 -0.0008357918 0.0081476423 -409.81732 0 264600 -409.81732 -409.81732 -0.0069930134 -0.0043874861 -0.02496913 0.0083775756 -409.81732 0 264700 -409.81732 -409.81732 -0.00010543569 -7.7778896e-05 -5.2913246e-05 -0.00018561492 -409.81732 0 264800 -409.81732 -409.81732 2.8359873e-06 1.5035666e-05 3.5361036e-06 -1.0063807e-05 -409.81732 0 264900 -409.81732 -409.81732 1.1673152e-08 -2.4701518e-09 1.3227069e-08 2.4262537e-08 -409.81732 0 264971 -409.81732 -409.81732 -7.0276691e-09 -8.7398022e-09 -6.1441637e-09 -6.1990414e-09 -409.81732 0 Loop time of 0.859603 on 1 procs for 839 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 = -409.814134878 -409.817324358 -409.817324358 Force two-norm initial, final = 0.773986 1.31238e-11 Force max component initial, final = 0.739389 7.48948e-12 Final line search alpha, max atom move = 1 7.48948e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67054 | 0.67054 | 0.67054 | 0.0 | 78.01 Neigh | 0.069664 | 0.069664 | 0.069664 | 0.0 | 8.10 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 4.22 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.11 Other | | 0.082 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 264971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264971 -409.88553 -409.88553 -310.32356 107.0415 -32.736434 -1005.2758 -409.88553 0 265000 -409.88961 -409.88961 -41.5983 116.29168 20.634291 -261.72087 -409.88961 0 265100 -409.88991 -409.88991 4.2930095 16.90618 -9.6316931 5.6045411 -409.88991 0 265200 -409.88991 -409.88991 -2.9337182 -0.41110034 -1.754361 -6.6356932 -409.88991 0 265300 -409.88991 -409.88991 0.016326678 0.40887382 0.057458928 -0.41735271 -409.88991 0 265400 -409.88991 -409.88991 0.029136186 0.038660017 0.019640664 0.029107876 -409.88991 0 265500 -409.88991 -409.88991 3.1821328e-06 3.9757466e-06 -1.5721408e-06 7.1427926e-06 -409.88991 0 265600 -409.88991 -409.88991 -5.0308236e-07 -5.5060944e-07 -6.4596769e-07 -3.1266995e-07 -409.88991 0 265631 -409.88991 -409.88991 5.7595331e-09 -2.892655e-08 2.8036621e-08 1.8168529e-08 -409.88991 0 Loop time of 0.635573 on 1 procs for 660 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 = -409.885528281 -409.889914084 -409.889914084 Force two-norm initial, final = 0.902485 4.03417e-11 Force max component initial, final = 0.861551 2.47799e-11 Final line search alpha, max atom move = 1 2.47799e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50434 | 0.50434 | 0.50434 | 0.0 | 79.35 Neigh | 0.050397 | 0.050397 | 0.050397 | 0.0 | 7.93 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.34 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.05873 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 102 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 : 265631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265631 -409.96858 -409.96858 -327.91089 134.73292 -26.421328 -1092.0443 -409.96858 0 265700 -409.97388 -409.97388 -18.221098 -23.749491 -12.578508 -18.335294 -409.97388 0 265800 -409.97392 -409.97392 -0.61843235 -0.51616636 0.034368276 -1.373499 -409.97392 0 265900 -409.97392 -409.97392 -0.27810556 -0.15949759 -0.53256707 -0.14225203 -409.97392 0 266000 -409.97392 -409.97392 0.094483876 0.25178411 0.013071478 0.018596036 -409.97392 0 266100 -409.97392 -409.97392 0.00033716642 0.0022613591 -0.0016190169 0.00036915711 -409.97392 0 266200 -409.97392 -409.97392 0.00017436605 0.00014969763 0.0002366801 0.00013672043 -409.97392 0 266216 -409.97392 -409.97392 1.441642e-06 -1.8631245e-06 -2.1378482e-06 8.3258988e-06 -409.97392 0 Loop time of 0.63884 on 1 procs for 585 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 = -409.968582469 -409.973921162 -409.973921162 Force two-norm initial, final = 0.983361 1.61246e-08 Force max component initial, final = 0.935633 7.13463e-09 Final line search alpha, max atom move = 1 7.13463e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 84.50 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 4.13 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 2.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05392 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 60 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 : 266216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266216 -410.06012 -410.06012 -331.62609 147.42563 -17.626989 -1124.6769 -410.06012 0 266300 -410.06587 -410.06587 -35.259224 -27.721748 -80.60868 2.5527563 -410.06587 0 266400 -410.06603 -410.06603 -0.11327608 4.4759169 0.058470722 -4.8742159 -410.06603 0 266500 -410.06604 -410.06604 0.68622018 4.2538955 -2.0455582 -0.14967681 -410.06604 0 266600 -410.06604 -410.06604 -0.29802616 -0.17653288 -0.3641324 -0.35341321 -410.06604 0 266686 -410.06604 -410.06604 -0.001363537 -0.0016488721 -0.0030436908 0.00060195188 -410.06604 0 Loop time of 0.587455 on 1 procs for 470 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 = -410.060119803 -410.06604155 -410.06604155 Force two-norm initial, final = 1.01601 5.65207e-06 Force max component initial, final = 0.963293 2.6062e-06 Final line search alpha, max atom move = 1 2.6062e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39446 | 0.39446 | 0.39446 | 0.0 | 67.15 Neigh | 0.12874 | 0.12874 | 0.12874 | 0.0 | 21.91 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 3.31 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.04418 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 176 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 : 266686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266686 -410.15558 -410.15558 -334.36149 123.48303 -14.535088 -1112.0324 -410.15558 0 266700 -410.16088 -410.16088 304.92555 567.19175 116.50324 231.08168 -410.16088 0 266800 -410.16165 -410.16165 -1.0925041 0.55584751 -2.6732452 -1.1601146 -410.16165 0 266900 -410.16165 -410.16165 -1.6031698 -2.2649653 -1.035094 -1.50945 -410.16165 0 267000 -410.16166 -410.16166 -0.36358648 0.17314304 -0.93636294 -0.32753954 -410.16166 0 267100 -410.16166 -410.16166 0.030283755 -0.42827164 -0.2189348 0.7380577 -410.16166 0 267200 -410.16166 -410.16166 0.035656851 0.040118468 0.032140101 0.034711983 -410.16166 0 267300 -410.16166 -410.16166 0.00059483542 0.00064833318 0.0024555404 -0.0013193673 -410.16166 0 267400 -410.16166 -410.16166 -1.3427858e-07 -4.1479754e-06 -5.4897184e-06 9.234858e-06 -410.16166 0 267500 -410.16166 -410.16166 -4.4305137e-10 -1.7267647e-09 5.017756e-10 -1.0416505e-10 -410.16166 0 267504 -410.16166 -410.16166 -2.5557441e-09 -5.730253e-09 -3.5157851e-09 1.5788057e-09 -410.16166 0 Loop time of 0.718903 on 1 procs for 818 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 = -410.155575604 -410.161655373 -410.161655373 Force two-norm initial, final = 1.00512 8.97602e-12 Force max component initial, final = 0.952174 4.90393e-12 Final line search alpha, max atom move = 1 4.90393e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58787 | 0.58787 | 0.58787 | 0.0 | 81.77 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.73 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 3.19 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.08035 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 267504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267504 -410.24941 -410.24941 -331.24033 69.409282 -11.143444 -1051.9868 -410.24941 0 267600 -410.25507 -410.25507 -2.122617 -3.3712454 -3.3184038 0.32179804 -410.25507 0 267700 -410.25509 -410.25509 -3.266139 -1.1417847 -7.6495736 -1.0070587 -410.25509 0 267800 -410.25509 -410.25509 -1.4844696 -2.105283 -1.2004997 -1.1476261 -410.25509 0 267900 -410.25509 -410.25509 0.044918195 0.1944511 -0.05953188 -0.00016463847 -410.25509 0 268000 -410.25509 -410.25509 -0.0046799364 -0.0051538431 -0.0078455086 -0.0010404575 -410.25509 0 268035 -410.25509 -410.25509 8.1032448e-05 0.00013815807 -4.434286e-05 0.00014928214 -410.25509 0 Loop time of 0.683851 on 1 procs for 531 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 = -410.249410551 -410.2550909 -410.2550909 Force two-norm initial, final = 0.9496 7.71286e-07 Force max component initial, final = 0.900496 1.73662e-07 Final line search alpha, max atom move = 1 1.73662e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51364 | 0.51364 | 0.51364 | 0.0 | 75.11 Neigh | 0.081635 | 0.081635 | 0.081635 | 0.0 | 11.94 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 3.30 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06532 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 83 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 : 268035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268035 -410.33495 -410.33495 -307.67699 3.5850604 5.5387164 -932.15473 -410.33495 0 268100 -410.33948 -410.33948 8.3204975 -4.8151861 37.945348 -8.1686695 -410.33948 0 268200 -410.33955 -410.33955 -5.6958872 -26.839947 -6.8917711 16.644056 -410.33955 0 268300 -410.33955 -410.33955 -0.20023588 -0.15936595 -0.28659963 -0.15474207 -410.33955 0 268400 -410.33955 -410.33955 -0.078578474 -0.085960545 -0.084749537 -0.065025339 -410.33955 0 268500 -410.33955 -410.33955 0.00042797149 0.0010786884 0.0022241314 -0.0020189054 -410.33955 0 268600 -410.33955 -410.33955 9.3322064e-08 2.0432498e-06 3.5919913e-06 -5.355275e-06 -410.33955 0 268700 -410.33955 -410.33955 -5.1520694e-10 3.5060329e-09 7.9083333e-09 -1.2959987e-08 -410.33955 0 268745 -410.33955 -410.33955 -1.4143746e-08 6.430521e-09 -3.70591e-08 -1.180266e-08 -410.33955 0 Loop time of 0.629689 on 1 procs for 710 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 = -410.33494924 -410.339549755 -410.339549755 Force two-norm initial, final = 0.84107 3.44129e-11 Force max component initial, final = 0.797695 3.17047e-11 Final line search alpha, max atom move = 1 3.17047e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 80.75 Neigh | 0.037646 | 0.037646 | 0.037646 | 0.0 | 5.98 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 3.44 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.06104 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 268745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268745 -410.40463 -410.40463 -254.19015 -64.873126 41.631625 -739.32896 -410.40463 0 268800 -410.40751 -410.40751 -23.36052 -43.551013 12.465976 -38.996524 -410.40751 0 268900 -410.40759 -410.40759 3.8971942 5.0650352 4.3427157 2.2838317 -410.40759 0 269000 -410.40759 -410.40759 0.472414 -0.6130396 1.6255348 0.40474681 -410.40759 0 269100 -410.40759 -410.40759 0.066629635 0.18680243 0.35436345 -0.34127697 -410.40759 0 269200 -410.40759 -410.40759 0.11815762 0.15609645 -0.21348407 0.4118605 -410.40759 0 269300 -410.40759 -410.40759 0.093916498 0.13944564 0.10042944 0.04187442 -410.40759 0 269400 -410.40759 -410.40759 0.00034661341 0.00032465609 -0.00047819555 0.0011933797 -410.40759 0 269500 -410.40759 -410.40759 -3.0199729e-05 -4.3421446e-05 -4.4245285e-05 -2.9324575e-06 -410.40759 0 269600 -410.40759 -410.40759 2.7935632e-08 4.1719006e-08 5.1553055e-09 3.6932584e-08 -410.40759 0 269656 -410.40759 -410.40759 2.9375726e-09 1.5374402e-09 3.5354611e-09 3.7398166e-09 -410.40759 0 Loop time of 0.870991 on 1 procs for 911 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 = -410.404629601 -410.407590348 -410.407590348 Force two-norm initial, final = 0.671217 7.50969e-12 Force max component initial, final = 0.632523 3.20004e-12 Final line search alpha, max atom move = 1 3.20004e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73155 | 0.73155 | 0.73155 | 0.0 | 83.99 Neigh | 0.032723 | 0.032723 | 0.032723 | 0.0 | 3.76 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.11 Other | | 0.07893 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 69 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 : 269656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269656 -410.45141 -410.45141 -171.36124 -133.00894 93.954969 -475.02973 -410.45141 0 269700 -410.45265 -410.45265 44.094616 50.545854 81.270721 0.4672752 -410.45265 0 269800 -410.45269 -410.45269 -2.0255636 -0.17021663 -7.1989887 1.2925147 -410.45269 0 269900 -410.45269 -410.45269 -0.31863335 -1.2815867 -0.93240631 1.2580929 -410.45269 0 270000 -410.45269 -410.45269 -0.0062265413 -0.027672016 0.095256884 -0.086264492 -410.45269 0 270100 -410.45269 -410.45269 -0.0039676511 -0.0039465894 -0.0047794333 -0.0031769306 -410.45269 0 270200 -410.45269 -410.45269 -6.751875e-06 -1.1619344e-05 -2.0994123e-05 1.2357842e-05 -410.45269 0 270300 -410.45269 -410.45269 -9.1756662e-08 3.9257923e-08 -1.1096091e-07 -2.03567e-07 -410.45269 0 270393 -410.45269 -410.45269 1.5040238e-08 1.5529234e-08 1.4900662e-08 1.4690818e-08 -410.45269 0 Loop time of 0.77189 on 1 procs for 737 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 = -410.451411684 -410.452686492 -410.452686492 Force two-norm initial, final = 0.452443 2.52666e-11 Force max component initial, final = 0.406322 1.32815e-11 Final line search alpha, max atom move = 1 1.32815e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63156 | 0.63156 | 0.63156 | 0.0 | 81.82 Neigh | 0.029045 | 0.029045 | 0.029045 | 0.0 | 3.76 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 2.82 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.11 Other | | 0.08859 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 270393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270393 -410.4711 -410.4711 -72.318399 -197.45307 151.9592 -171.46133 -410.4711 0 270400 -410.47127 -410.47127 -4.2927224 -5.8622499 -15.887924 8.8720069 -410.47127 0 270500 -410.47133 -410.47133 0.079644869 -0.34982279 5.3140556 -4.7252982 -410.47133 0 270600 -410.47133 -410.47133 -0.17369734 -2.0013229 1.4028954 0.077335464 -410.47133 0 270700 -410.47133 -410.47133 1.2230841 1.5521474 0.49138195 1.6257231 -410.47133 0 270800 -410.47133 -410.47133 0.12436239 -0.10254196 0.236977 0.23865213 -410.47133 0 270900 -410.47133 -410.47133 -0.00061346121 -0.00019081208 -0.0052799847 0.0036304132 -410.47133 0 271000 -410.47133 -410.47133 -4.2080046e-06 -1.3308098e-05 4.3925086e-05 -4.3241001e-05 -410.47133 0 271007 -410.47133 -410.47133 0.00014796531 4.3424156e-05 0.00016441672 0.00023605507 -410.47133 0 Loop time of 0.86552 on 1 procs for 614 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 = -410.471098124 -410.471327885 -410.471327885 Force two-norm initial, final = 0.265397 2.63594e-07 Force max component initial, final = 0.168871 2.0189e-07 Final line search alpha, max atom move = 1 2.0189e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75409 | 0.75409 | 0.75409 | 0.0 | 87.13 Neigh | 0.015321 | 0.015321 | 0.015321 | 0.0 | 1.77 Comm | 0.041498 | 0.041498 | 0.041498 | 0.0 | 4.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.05378 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 271007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271007 -410.46413 -410.46413 21.602045 -254.42351 202.38496 116.84469 -410.46413 0 271100 -410.46425 -410.46425 4.1944173 6.8595546 2.7702926 2.9534047 -410.46425 0 271200 -410.46425 -410.46425 0.99286893 -0.13279141 0.94208979 2.1693084 -410.46425 0 271300 -410.46425 -410.46425 0.45513365 0.86680471 0.5068347 -0.0082384468 -410.46425 0 271400 -410.46425 -410.46425 0.071690553 -0.1819077 0.42219089 -0.025211529 -410.46425 0 271500 -410.46425 -410.46425 0.0015027095 0.0029577308 -0.0015541102 0.0031045078 -410.46425 0 271575 -410.46425 -410.46425 3.6296644e-06 5.5389991e-05 4.1192594e-05 -8.5693592e-05 -410.46425 0 Loop time of 0.577803 on 1 procs for 568 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 = -410.46412557 -410.464253452 -410.464253452 Force two-norm initial, final = 0.297856 1.48979e-07 Force max component initial, final = 0.217583 7.32816e-08 Final line search alpha, max atom move = 1 7.32816e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48911 | 0.48911 | 0.48911 | 0.0 | 84.65 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 3.61 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 2.77 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.11 Other | | 0.05109 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 271575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271575 -410.43521 -410.43521 92.441059 -299.99696 234.98608 342.33406 -410.43521 0 271600 -410.43582 -410.43582 -3.3445984 -2.1378252 3.1384546 -11.034424 -410.43582 0 271700 -410.43587 -410.43587 -0.49166422 -2.1017381 0.74959842 -0.12285295 -410.43587 0 271800 -410.43587 -410.43587 -0.45869103 -0.66819597 -0.27482086 -0.43305626 -410.43587 0 271900 -410.43587 -410.43587 -0.15382905 0.15376151 -0.55122247 -0.064026176 -410.43587 0 272000 -410.43587 -410.43587 0.0069466147 0.014621199 0.035235114 -0.029016469 -410.43587 0 272100 -410.43587 -410.43587 -3.5977659e-06 -4.7515492e-06 -1.2285685e-05 6.2439366e-06 -410.43587 0 272191 -410.43587 -410.43587 5.0469855e-09 3.3165628e-08 2.07995e-08 -3.8824171e-08 -410.43587 0 Loop time of 0.496506 on 1 procs for 616 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 = -410.43520688 -410.435866009 -410.435866009 Force two-norm initial, final = 0.449813 6.28988e-11 Force max component initial, final = 0.292768 3.31996e-11 Final line search alpha, max atom move = 1 3.31996e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41358 | 0.41358 | 0.41358 | 0.0 | 83.30 Neigh | 0.015515 | 0.015515 | 0.015515 | 0.0 | 3.12 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.35 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.05001 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 272191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272191 -410.39095 -410.39095 146.14507 24.49445 -51.187877 465.12864 -410.39095 0 272200 -410.39186 -410.39186 -124.75017 74.170895 -222.97003 -225.45138 -410.39186 0 272300 -410.39208 -410.39208 2.7574496 1.9058319 0.41713541 5.9493815 -410.39208 0 272400 -410.39208 -410.39208 0.57954927 0.10757328 0.29973865 1.3313359 -410.39208 0 272500 -410.39208 -410.39208 0.14600086 0.19402893 0.23259491 0.011378749 -410.39208 0 272600 -410.39208 -410.39208 0.024119462 0.0016273574 0.03331477 0.03741626 -410.39208 0 272700 -410.39208 -410.39208 0.0001933707 -0.00010861145 0.00059403427 9.4689279e-05 -410.39208 0 272800 -410.39208 -410.39208 4.9922874e-06 -3.2550772e-06 1.1098474e-05 7.1334659e-06 -410.39208 0 272860 -410.39208 -410.39208 1.1593222e-07 1.6591885e-07 6.12719e-08 1.2060591e-07 -410.39208 0 Loop time of 0.671015 on 1 procs for 669 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 = -410.390948358 -410.392077427 -410.392077427 Force two-norm initial, final = 0.425058 1.84794e-10 Force max component initial, final = 0.39781 1.41924e-10 Final line search alpha, max atom move = 1 1.41924e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55613 | 0.55613 | 0.55613 | 0.0 | 82.88 Neigh | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.96 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 2.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.07559 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 272860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272860 -410.34075 -410.34075 153.33237 -312.98209 208.55118 564.42802 -410.34075 0 272900 -410.34235 -410.34235 -15.057105 -11.112099 -1.9361496 -32.123067 -410.34235 0 273000 -410.34241 -410.34241 -0.55320791 -0.38335028 -0.75748565 -0.51878779 -410.34241 0 273100 -410.34241 -410.34241 0.13165034 0.10044551 0.16761999 0.12688553 -410.34241 0 273200 -410.34241 -410.34241 0.20555653 0.29680554 0.19481551 0.12504853 -410.34241 0 273300 -410.34241 -410.34241 0.00023155965 0.00094559386 0.0011029217 -0.0013538366 -410.34241 0 273359 -410.34241 -410.34241 -2.2338923e-06 -6.1974436e-06 -7.8678123e-06 7.3635791e-06 -410.34241 0 Loop time of 0.387873 on 1 procs for 499 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 = -410.340750555 -410.342411088 -410.342411088 Force two-norm initial, final = 0.604773 1.08973e-08 Force max component initial, final = 0.482789 6.7296e-09 Final line search alpha, max atom move = 1 6.7296e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31549 | 0.31549 | 0.31549 | 0.0 | 81.34 Neigh | 0.022183 | 0.022183 | 0.022183 | 0.0 | 5.72 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.03641 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 273359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273359 -410.28435 -410.28435 178.49841 -303.7381 205.44093 633.7924 -410.28435 0 273400 -410.28631 -410.28631 -35.979797 -7.1466006 -58.587098 -42.205693 -410.28631 0 273500 -410.28637 -410.28637 1.2823359 2.6604973 1.0827773 0.1037332 -410.28637 0 273600 -410.28637 -410.28637 0.32851068 0.92235594 -0.11313009 0.17630617 -410.28637 0 273700 -410.28637 -410.28637 0.95148524 1.8114773 1.309879 -0.26690057 -410.28637 0 273800 -410.28637 -410.28637 0.11949365 0.10744706 0.10667701 0.14435687 -410.28637 0 273900 -410.28637 -410.28637 0.00077334391 -0.00051362624 0.0019258607 0.0009077973 -410.28637 0 274000 -410.28637 -410.28637 0.00011994036 9.2906599e-05 0.0001563404 0.00011057406 -410.28637 0 274100 -410.28637 -410.28637 3.1501438e-05 6.2935767e-05 -9.8147133e-07 3.2550017e-05 -410.28637 0 274193 -410.28637 -410.28637 6.3872025e-10 5.4338923e-11 1.812122e-09 4.9699839e-11 -410.28637 0 Loop time of 0.714811 on 1 procs for 834 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 = -410.284354677 -410.286369317 -410.286369317 Force two-norm initial, final = 0.654588 3.66299e-12 Force max component initial, final = 0.542181 1.5502e-12 Final line search alpha, max atom move = 1 1.5502e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56707 | 0.56707 | 0.56707 | 0.0 | 79.33 Neigh | 0.024478 | 0.024478 | 0.024478 | 0.0 | 3.42 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 3.09 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.12 Other | | 0.1002 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 58 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 : 274193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274193 -410.22805 -410.22805 197.82998 -252.04107 190.95048 654.58054 -410.22805 0 274200 -410.22957 -410.22957 -15.74437 -48.505368 -32.558933 33.83119 -410.22957 0 274300 -410.23008 -410.23008 1.7643424 1.5221695 3.6789442 0.091913428 -410.23008 0 274400 -410.23008 -410.23008 -0.46327697 -1.3803407 0.36952923 -0.37901943 -410.23008 0 274500 -410.23008 -410.23008 -0.013686835 0.0016032686 0.0008896434 -0.043553416 -410.23008 0 274600 -410.23008 -410.23008 1.5063984e-05 -0.00030752315 0.00035032148 2.3936265e-06 -410.23008 0 274700 -410.23008 -410.23008 -3.779258e-08 -1.9263771e-07 2.3177049e-09 7.6942264e-08 -410.23008 0 274765 -410.23008 -410.23008 4.5652407e-09 4.0286966e-09 4.6290443e-09 5.0379811e-09 -410.23008 0 Loop time of 0.65603 on 1 procs for 572 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 = -410.228048794 -410.230084697 -410.230084697 Force two-norm initial, final = 0.650588 7.49385e-12 Force max component initial, final = 0.560038 4.30978e-12 Final line search alpha, max atom move = 1 4.30978e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55887 | 0.55887 | 0.55887 | 0.0 | 85.19 Neigh | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.97 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 2.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.06107 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 49 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 : 274765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274765 -410.17678 -410.17678 212.65361 -161.27943 168.34856 630.89171 -410.17678 0 274800 -410.17849 -410.17849 37.380478 21.19079 37.787227 53.163417 -410.17849 0 274900 -410.17857 -410.17857 0.84057164 1.9888698 -0.54919249 1.0820376 -410.17857 0 275000 -410.17857 -410.17857 0.48051481 0.80059449 -0.26944907 0.91039901 -410.17857 0 275100 -410.17857 -410.17857 0.1096593 0.0088006972 0.1732632 0.14691399 -410.17857 0 275200 -410.17857 -410.17857 -0.0013567006 -0.0090255259 0.0066578049 -0.0017023809 -410.17857 0 275300 -410.17857 -410.17857 -0.0047749673 -0.0029842858 -0.013455321 0.0021147048 -410.17857 0 275400 -410.17857 -410.17857 -0.00013591376 -9.9290231e-05 -0.00018191476 -0.0001265363 -410.17857 0 275412 -410.17857 -410.17857 -0.00016088605 -0.00043693393 -0.00026521182 0.00021948761 -410.17857 0 Loop time of 0.615353 on 1 procs for 647 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 = -410.176781058 -410.178565486 -410.178565486 Force two-norm initial, final = 0.602203 4.82158e-07 Force max component initial, final = 0.53985 3.73998e-07 Final line search alpha, max atom move = 1 3.73998e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.508 | 0.508 | 0.508 | 0.0 | 82.55 Neigh | 0.02503 | 0.02503 | 0.02503 | 0.0 | 4.07 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 2.75 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.06462 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 275412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275412 -410.13407 -410.13407 213.66957 -61.137987 139.38954 562.75717 -410.13407 0 275500 -410.13541 -410.13541 -13.149544 -14.560221 -7.6814995 -17.206912 -410.13541 0 275600 -410.13542 -410.13542 -0.002534463 0.0079555557 -0.0026763734 -0.012882571 -410.13542 0 275700 -410.13542 -410.13542 -0.0021606389 -0.0022589601 -0.0024231706 -0.0017997861 -410.13542 0 275800 -410.13542 -410.13542 2.7545352e-05 2.7160615e-05 2.7368921e-05 2.8106519e-05 -410.13542 0 275900 -410.13542 -410.13542 -2.751448e-08 -5.4095129e-08 -7.3399707e-08 4.4951396e-08 -410.13542 0 275938 -410.13542 -410.13542 -1.0481113e-08 -1.4448166e-08 -2.96697e-09 -1.4028202e-08 -410.13542 0 Loop time of 0.411756 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 = -410.134074285 -410.135421559 -410.135421559 Force two-norm initial, final = 0.52156 1.88054e-11 Force max component initial, final = 0.481627 1.23682e-11 Final line search alpha, max atom move = 1 1.23682e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33999 | 0.33999 | 0.33999 | 0.0 | 82.57 Neigh | 0.018907 | 0.018907 | 0.018907 | 0.0 | 4.59 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 3.33 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.03854 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 49 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 : 275938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275938 -410.10206 -410.10206 190.60402 11.430406 105.53664 454.84502 -410.10206 0 276000 -410.10288 -410.10288 -1.0489854 -2.4945788 -0.94808221 0.29570493 -410.10288 0 276100 -410.1029 -410.1029 1.5220407 1.0665098 2.1057104 1.393902 -410.1029 0 276200 -410.1029 -410.1029 0.9349841 0.70766306 0.21900831 1.8782809 -410.1029 0 276300 -410.1029 -410.1029 7.5665135 8.6291968 6.577048 7.4932958 -410.1029 0 276400 -410.1029 -410.1029 0.22003037 0.090235463 -0.44124676 1.0111024 -410.1029 0 276500 -410.1029 -410.1029 0.2286688 0.80361258 0.29076895 -0.40837511 -410.1029 0 276600 -410.1029 -410.1029 -0.054848948 -0.04769572 0.20985468 -0.3267058 -410.1029 0 276700 -410.1029 -410.1029 0.001422923 -0.0091065841 -0.014049512 0.027424865 -410.1029 0 276800 -410.1029 -410.1029 0.00010596368 4.8795163e-05 0.00020086135 6.8234511e-05 -410.1029 0 276900 -410.1029 -410.1029 8.4118177e-07 8.1331102e-08 2.6029654e-06 -1.6075119e-07 -410.1029 0 277000 -410.1029 -410.1029 4.8420641e-08 5.9060324e-08 3.6111124e-08 5.0090475e-08 -410.1029 0 277100 -410.1029 -410.1029 4.4705985e-08 4.3169556e-08 3.4762629e-08 5.6185769e-08 -410.1029 0 277110 -410.1029 -410.1029 3.0498286e-08 6.9553286e-08 4.4502732e-08 -2.2561159e-08 -410.1029 0 Loop time of 1.16195 on 1 procs for 1172 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 = -410.102064422 -410.102898967 -410.102898967 Force two-norm initial, final = 0.416623 7.5051e-11 Force max component initial, final = 0.389337 5.95457e-11 Final line search alpha, max atom move = 1 5.95457e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94425 | 0.94425 | 0.94425 | 0.0 | 81.26 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 1.06 Comm | 0.044805 | 0.044805 | 0.044805 | 0.0 | 3.86 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.10 Other | | 0.1592 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 277110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277110 -410.08175 -410.08175 139.72697 34.018983 67.357613 317.80431 -410.08175 0 277200 -410.08211 -410.08211 1.2697635 -0.13636938 -3.2963206 7.2419805 -410.08211 0 277300 -410.08212 -410.08212 2.5808059 2.3093777 6.0044033 -0.57136325 -410.08212 0 277400 -410.08212 -410.08212 1.9471201 1.147441 0.19243972 4.5014794 -410.08212 0 277500 -410.08212 -410.08212 0.03969479 -0.046534318 -0.22910545 0.39472414 -410.08212 0 277600 -410.08212 -410.08212 0.066470872 0.076848122 0.051313536 0.071250958 -410.08212 0 277700 -410.08212 -410.08212 0.0040444058 0.004566952 0.0050533257 0.0025129397 -410.08212 0 277800 -410.08212 -410.08212 0.00040539563 0.00049046728 0.00020856263 0.00051715697 -410.08212 0 277900 -410.08212 -410.08212 -8.2877809e-07 -6.4204728e-07 -1.2495201e-06 -5.9476693e-07 -410.08212 0 277971 -410.08212 -410.08212 -6.5072785e-09 -2.2251386e-08 -7.9412592e-10 3.5236765e-09 -410.08212 0 Loop time of 1.09551 on 1 procs for 861 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.081748495 -410.082121077 -410.082121077 Force two-norm initial, final = 0.289618 2.22225e-11 Force max component initial, final = 0.272073 1.90515e-11 Final line search alpha, max atom move = 1 1.90515e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91757 | 0.91757 | 0.91757 | 0.0 | 83.76 Neigh | 0.014309 | 0.014309 | 0.014309 | 0.0 | 1.31 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 2.00 Output | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.48 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.08 Other | | 0.1247 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 277971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277971 -410.07339 -410.07339 74.321064 27.762614 27.73388 167.4667 -410.07339 0 278000 -410.07347 -410.07347 -4.0370532 -4.6898463 -2.9670169 -4.4542962 -410.07347 0 278100 -410.07348 -410.07348 1.1663956 1.3005177 -0.3657749 2.5644441 -410.07348 0 278200 -410.07348 -410.07348 1.6107203 0.14293243 1.1855852 3.5036434 -410.07348 0 278300 -410.07348 -410.07348 0.72429397 -0.18576404 1.640759 0.71788692 -410.07348 0 278400 -410.07348 -410.07348 -0.3930883 -0.65119713 -0.12399596 -0.40407181 -410.07348 0 278500 -410.07348 -410.07348 -0.027594942 -0.048505623 -0.012365116 -0.021914088 -410.07348 0 278600 -410.07348 -410.07348 -0.0023035627 -0.005937203 0.0026657508 -0.003639236 -410.07348 0 278700 -410.07348 -410.07348 -1.0574362e-06 -3.345347e-05 -2.3868283e-05 5.4149444e-05 -410.07348 0 278800 -410.07348 -410.07348 5.6261433e-08 7.7486491e-08 2.4199248e-08 6.709856e-08 -410.07348 0 278849 -410.07348 -410.07348 1.8385592e-08 4.5037567e-08 8.6978683e-09 1.4213393e-09 -410.07348 0 Loop time of 0.698155 on 1 procs for 878 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 = -410.073393362 -410.073476127 -410.073476127 Force two-norm initial, final = 0.150653 3.96104e-11 Force max component initial, final = 0.143385 3.8563e-11 Final line search alpha, max atom move = 1 3.8563e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60463 | 0.60463 | 0.60463 | 0.0 | 86.60 Neigh | 0.007761 | 0.007761 | 0.007761 | 0.0 | 1.11 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 3.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.06372 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 278849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278849 -410.07689 -410.07689 6.4296537 16.25023 -10.524903 13.563634 -410.07689 0 278900 -410.07691 -410.07691 1.6789101 0.73388536 1.510815 2.7920299 -410.07691 0 279000 -410.07691 -410.07691 0.25945659 0.27416395 0.075517298 0.42868851 -410.07691 0 279100 -410.07691 -410.07691 0.012113663 0.033779946 0.014637309 -0.012076266 -410.07691 0 279200 -410.07691 -410.07691 0.012909651 0.0072023298 0.014038153 0.017488471 -410.07691 0 279300 -410.07691 -410.07691 -1.3848794e-05 -1.3446461e-05 -1.4037081e-05 -1.406284e-05 -410.07691 0 279400 -410.07691 -410.07691 3.2793439e-09 2.0099771e-07 -4.8713714e-08 -1.4244597e-07 -410.07691 0 279500 -410.07691 -410.07691 2.2771965e-08 1.9788796e-08 1.1037679e-08 3.7489419e-08 -410.07691 0 279527 -410.07691 -410.07691 -2.6428197e-08 -1.0185326e-08 -4.8782272e-09 -6.4221037e-08 -410.07691 0 Loop time of 0.534756 on 1 procs for 678 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 = -410.07689226 -410.076913439 -410.076913439 Force two-norm initial, final = 0.0300753 5.6382e-11 Force max component initial, final = 0.0139142 5.49886e-11 Final line search alpha, max atom move = 1 5.49886e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46468 | 0.46468 | 0.46468 | 0.0 | 86.89 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.40 Comm | 0.016348 | 0.016348 | 0.016348 | 0.0 | 3.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05077 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 279527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279527 -410.0919 -410.0919 -63.000143 0.65385244 -47.326461 -142.32782 -410.0919 0 279600 -410.0921 -410.0921 1.0302048 0.86562277 2.1291687 0.095822971 -410.0921 0 279700 -410.0921 -410.0921 1.705582 0.5960101 2.4728115 2.0479243 -410.0921 0 279800 -410.0921 -410.0921 0.10501145 -0.020079256 0.32180149 0.013312128 -410.0921 0 279900 -410.0921 -410.0921 -0.0057138569 -0.031503548 -0.0067548269 0.021116804 -410.0921 0 280000 -410.0921 -410.0921 2.8370981e-06 -3.9041012e-05 4.1831619e-05 5.7206876e-06 -410.0921 0 280098 -410.0921 -410.0921 9.5178935e-08 -3.4436939e-08 1.0128616e-07 2.1868758e-07 -410.0921 0 Loop time of 0.515341 on 1 procs for 571 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 = -410.091904675 -410.092100468 -410.092100468 Force two-norm initial, final = 0.143022 2.63993e-10 Force max component initial, final = 0.121868 1.8725e-10 Final line search alpha, max atom move = 1 1.8725e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42864 | 0.42864 | 0.42864 | 0.0 | 83.18 Neigh | 0.0081239 | 0.0081239 | 0.0081239 | 0.0 | 1.58 Comm | 0.016177 | 0.016177 | 0.016177 | 0.0 | 3.14 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.06169 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 280098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280098 -410.11789 -410.11789 -121.69608 7.6782347 -80.98655 -291.77993 -410.11789 0 280100 -410.11792 -410.11792 -35.50801 -88.064372 -64.150728 45.691071 -410.11792 0 280200 -410.11846 -410.11846 0.42209023 -0.81020547 -3.2383364 5.3148126 -410.11846 0 280300 -410.11846 -410.11846 -0.28772305 -0.25843346 0.071230587 -0.67596628 -410.11846 0 280400 -410.11846 -410.11846 0.12267693 0.10328611 0.26787682 -0.0031321377 -410.11846 0 280500 -410.11846 -410.11846 0.043269955 0.047642518 0.035859998 0.046307351 -410.11846 0 280559 -410.11846 -410.11846 -0.0011460207 -0.0035557683 0.00064749625 -0.00052978999 -410.11846 0 Loop time of 0.724125 on 1 procs for 461 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 = -410.117889353 -410.118462212 -410.118462212 Force two-norm initial, final = 0.278717 4.61657e-06 Force max component initial, final = 0.249822 3.04409e-06 Final line search alpha, max atom move = 1 3.04409e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 78.46 Neigh | 0.032042 | 0.032042 | 0.032042 | 0.0 | 4.42 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 3.83 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.0956 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 280559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280559 -410.15399 -410.15399 -157.45625 59.125818 -109.99553 -421.49904 -410.15399 0 280600 -410.155 -410.155 12.138801 13.82808 9.9055471 12.682776 -410.155 0 280700 -410.15504 -410.15504 -0.088972489 0.59449668 -0.10349235 -0.7579218 -410.15504 0 280800 -410.15505 -410.15505 -0.46211538 0.199495 -1.7152571 0.12941598 -410.15505 0 280900 -410.15505 -410.15505 -0.080732368 -0.32598715 0.14630893 -0.062518891 -410.15505 0 281000 -410.15505 -410.15505 3.7028681e-05 9.8548678e-05 0.0005754676 -0.00056293024 -410.15505 0 281100 -410.15505 -410.15505 5.8988196e-06 1.8301162e-05 1.3770348e-05 -1.4375051e-05 -410.15505 0 281123 -410.15505 -410.15505 -2.9925381e-06 -9.6827883e-07 -5.400528e-06 -2.6088076e-06 -410.15505 0 Loop time of 0.549925 on 1 procs for 564 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 = -410.15398683 -410.155045205 -410.155045205 Force two-norm initial, final = 0.399564 6.24382e-09 Force max component initial, final = 0.36085 4.62291e-09 Final line search alpha, max atom move = 1 4.62291e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43098 | 0.43098 | 0.43098 | 0.0 | 78.37 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 8.44 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 5.04 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.04412 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 80 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 : 281123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281123 -410.19864 -410.19864 -174.00855 135.02871 -135.26075 -521.79361 -410.19864 0 281200 -410.20015 -410.20015 -25.319451 -46.807981 -20.18752 -8.962853 -410.20015 0 281300 -410.20018 -410.20018 0.23025119 -0.70401259 -1.5002192 2.8949854 -410.20018 0 281400 -410.20018 -410.20018 -0.17355113 0.44552652 -0.55920021 -0.4069797 -410.20018 0 281500 -410.20018 -410.20018 -0.58490873 -0.50010801 -0.84935254 -0.40526565 -410.20018 0 281600 -410.20018 -410.20018 0.016318267 0.025950996 0.013263878 0.0097399276 -410.20018 0 281700 -410.20018 -410.20018 0.00022979319 -0.00034500211 0.00024231351 0.00079206816 -410.20018 0 281800 -410.20018 -410.20018 1.2078156e-07 -7.2608585e-08 -2.6206094e-06 3.0555627e-06 -410.20018 0 281900 -410.20018 -410.20018 -6.6468182e-08 -2.7811979e-08 -1.0236042e-07 -6.9232147e-08 -410.20018 0 281990 -410.20018 -410.20018 -1.114522e-09 -6.2130869e-09 -2.9042007e-09 5.7737216e-09 -410.20018 0 Loop time of 0.960396 on 1 procs for 867 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 = -410.198642575 -410.20018275 -410.20018275 Force two-norm initial, final = 0.501174 8.07636e-12 Force max component initial, final = 0.446652 5.31687e-12 Final line search alpha, max atom move = 1 5.31687e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81329 | 0.81329 | 0.81329 | 0.0 | 84.68 Neigh | 0.027538 | 0.027538 | 0.027538 | 0.0 | 2.87 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 2.32 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.09626 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 70 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 : 281990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281990 -410.24925 -410.24925 -179.50435 204.15687 -157.33372 -585.33621 -410.24925 0 282000 -410.2508 -410.2508 42.889783 332.52703 0.95789523 -204.81558 -410.2508 0 282100 -410.25114 -410.25114 10.062582 8.8711888 9.5001902 11.816366 -410.25114 0 282200 -410.25115 -410.25115 -0.89257625 -2.7124402 0.47664755 -0.44193607 -410.25115 0 282300 -410.25115 -410.25115 -0.70593917 -1.8580969 0.16887404 -0.42859468 -410.25115 0 282400 -410.25115 -410.25115 0.49710094 0.91558681 0.48991345 0.085802552 -410.25115 0 282500 -410.25115 -410.25115 -0.003053389 0.011835921 -0.0081968491 -0.012799239 -410.25115 0 282600 -410.25115 -410.25115 -1.477123e-05 -7.9238732e-05 -7.0806081e-05 0.00010573112 -410.25115 0 282700 -410.25115 -410.25115 -0.00013826762 -0.00016404806 -0.00011369603 -0.00013705878 -410.25115 0 282800 -410.25115 -410.25115 -4.022199e-08 -1.2373596e-07 6.1745442e-08 -5.8675455e-08 -410.25115 0 282846 -410.25115 -410.25115 3.0406826e-09 2.6297164e-09 2.1353634e-09 4.356968e-09 -410.25115 0 Loop time of 0.934042 on 1 procs for 856 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 = -410.249254721 -410.251152846 -410.251152846 Force two-norm initial, final = 0.573677 6.45163e-12 Force max component initial, final = 0.500967 3.72943e-12 Final line search alpha, max atom move = 1 3.72943e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73106 | 0.73106 | 0.73106 | 0.0 | 78.27 Neigh | 0.055894 | 0.055894 | 0.055894 | 0.0 | 5.98 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 4.14 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.09 Other | | 0.1074 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 282846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282846 -410.30185 -410.30185 -177.42185 246.68159 -175.67215 -603.27499 -410.30185 0 282900 -410.30379 -410.30379 8.526506 -27.916015 -13.558045 67.053578 -410.30379 0 283000 -410.30385 -410.30385 -2.127182 -2.5070705 0.4344888 -4.3089643 -410.30385 0 283100 -410.30385 -410.30385 -0.82317484 0.41714547 -2.4801546 -0.4065154 -410.30385 0 283200 -410.30385 -410.30385 -0.19256912 -0.1912219 -0.2046801 -0.18180538 -410.30385 0 283300 -410.30385 -410.30385 -0.00076397255 0.0026088617 -0.00036778013 -0.0045329993 -410.30385 0 283400 -410.30385 -410.30385 -6.2669294e-05 -6.0291875e-05 0.00011170291 -0.00023941892 -410.30385 0 283500 -410.30385 -410.30385 -8.6266178e-08 -2.4768008e-07 -5.438539e-07 5.3273545e-07 -410.30385 0 283600 -410.30385 -410.30385 -7.828543e-07 -6.7591287e-07 -1.0425798e-06 -6.3007023e-07 -410.30385 0 283665 -410.30385 -410.30385 8.8364494e-09 3.1045461e-10 3.1482514e-09 2.3050642e-08 -410.30385 0 Loop time of 0.725208 on 1 procs for 819 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 = -410.301852382 -410.303848501 -410.303848501 Force two-norm initial, final = 0.602999 2.03706e-11 Force max component initial, final = 0.516237 1.97279e-11 Final line search alpha, max atom move = 1 1.97279e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61334 | 0.61334 | 0.61334 | 0.0 | 84.57 Neigh | 0.025773 | 0.025773 | 0.025773 | 0.0 | 3.55 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 3.05 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.11 Other | | 0.06306 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 283665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283665 -410.35094 -410.35094 -159.3906 266.67001 -186.74415 -558.09767 -410.35094 0 283700 -410.35257 -410.35257 4.2959756 5.3111556 3.6391384 3.9376327 -410.35257 0 283800 -410.35263 -410.35263 -2.8490985 -0.69721225 -4.8984307 -2.9516526 -410.35263 0 283900 -410.35263 -410.35263 -3.344534 -2.6702453 -5.8128308 -1.5505259 -410.35263 0 284000 -410.35263 -410.35263 -1.0919522 -2.0086241 -1.523583 0.25635053 -410.35263 0 284100 -410.35264 -410.35264 -1.8909048 -2.6414457 -1.4271467 -1.604122 -410.35264 0 284200 -410.35264 -410.35264 -0.50847668 -0.46846044 0.15480787 -1.2117775 -410.35264 0 284300 -410.35264 -410.35264 -0.25229472 -0.14909948 -0.32874309 -0.27904159 -410.35264 0 284400 -410.35264 -410.35264 -0.041526534 -0.059829335 -0.014310791 -0.050439476 -410.35264 0 284500 -410.35264 -410.35264 -1.5938488e-05 -9.0608646e-05 -1.2409068e-05 5.5202249e-05 -410.35264 0 284600 -410.35264 -410.35264 -3.0336599e-06 -1.7693099e-06 -3.9376862e-06 -3.3939836e-06 -410.35264 0 284663 -410.35264 -410.35264 1.6162125e-07 2.5012935e-07 5.6049478e-07 -3.2576039e-07 -410.35264 0 Loop time of 1.05669 on 1 procs for 998 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 = -410.350936654 -410.352635992 -410.352635992 Force two-norm initial, final = 0.574758 5.96648e-10 Force max component initial, final = 0.477501 4.79541e-10 Final line search alpha, max atom move = 1 4.79541e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86822 | 0.86822 | 0.86822 | 0.0 | 82.16 Neigh | 0.04299 | 0.04299 | 0.04299 | 0.0 | 4.07 Comm | 0.057954 | 0.057954 | 0.057954 | 0.0 | 5.48 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08635 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 284663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284663 -410.3896 -410.3896 -114.69309 270.33882 -183.78688 -430.63121 -410.3896 0 284700 -410.39057 -410.39057 1.2032595 -2.6662488 12.892358 -6.6163304 -410.39057 0 284800 -410.39062 -410.39062 -3.2793228 0.62077087 -5.9760932 -4.4826461 -410.39062 0 284900 -410.39062 -410.39062 -0.84703847 -1.3166976 0.45695672 -1.6813745 -410.39062 0 285000 -410.39062 -410.39062 -0.65819303 -0.011387636 -1.2930534 -0.67013806 -410.39062 0 285100 -410.39062 -410.39062 0.22514249 0.45601523 0.10749169 0.11192055 -410.39062 0 285200 -410.39062 -410.39062 0.00039036536 0.00026520401 -0.00040415133 0.0013100434 -410.39062 0 285300 -410.39062 -410.39062 1.2561865e-05 8.4750761e-06 1.1711287e-05 1.7499231e-05 -410.39062 0 285400 -410.39062 -410.39062 -7.8687747e-07 -5.3734027e-08 -1.482491e-06 -8.2440738e-07 -410.39062 0 285433 -410.39062 -410.39062 3.2792997e-07 4.9602218e-07 2.2563243e-07 2.6213529e-07 -410.39062 0 Loop time of 0.615337 on 1 procs for 770 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 = -410.389597186 -410.390618221 -410.390618221 Force two-norm initial, final = 0.47784 5.23668e-10 Force max component initial, final = 0.36839 4.2417e-10 Final line search alpha, max atom move = 1 4.2417e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51013 | 0.51013 | 0.51013 | 0.0 | 82.90 Neigh | 0.028929 | 0.028929 | 0.028929 | 0.0 | 4.70 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05636 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 285433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285433 -410.41029 -410.41029 -40.880157 255.90527 -162.61326 -215.93248 -410.41029 0 285500 -410.41057 -410.41057 7.9057561 -3.7605355 14.085496 13.392307 -410.41057 0 285600 -410.41058 -410.41058 -0.33135092 -0.26000766 -2.0919063 1.3578612 -410.41058 0 285700 -410.41058 -410.41058 -0.0067710459 0.53195892 -0.65724828 0.10497622 -410.41058 0 285800 -410.41058 -410.41058 -0.6528766 -0.72910802 -0.81359446 -0.41592732 -410.41058 0 285900 -410.41058 -410.41058 -0.0016739523 0.0016108737 -0.0040652358 -0.0025674949 -410.41058 0 286000 -410.41058 -410.41058 1.7988853e-06 -2.0568377e-06 1.399661e-05 -6.5431166e-06 -410.41058 0 286100 -410.41058 -410.41058 1.3518559e-05 6.3887347e-06 8.1568113e-06 2.601013e-05 -410.41058 0 286200 -410.41058 -410.41058 -1.4517594e-07 -3.9681345e-07 1.4456674e-07 -1.832811e-07 -410.41058 0 286257 -410.41058 -410.41058 1.6058313e-09 3.814608e-10 -7.0480443e-10 5.1408377e-09 -410.41058 0 Loop time of 0.766121 on 1 procs for 824 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 = -410.410290354 -410.410583891 -410.410583891 Force two-norm initial, final = 0.324214 1.13361e-11 Force max component initial, final = 0.218896 4.39774e-12 Final line search alpha, max atom move = 1 4.39774e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63249 | 0.63249 | 0.63249 | 0.0 | 82.56 Neigh | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.23 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.68 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.11 Other | | 0.09506 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 286257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286257 -410.40682 -410.40682 52.646221 217.75314 -126.54929 66.73481 -410.40682 0 286300 -410.40691 -410.40691 0.1323094 2.218186 -3.1866365 1.3653787 -410.40691 0 286400 -410.40691 -410.40691 -1.8239005 -2.2569154 -2.3408611 -0.87392497 -410.40691 0 286500 -410.40691 -410.40691 0.45658839 0.87823312 -0.010735509 0.50226756 -410.40691 0 286600 -410.40691 -410.40691 -0.052160685 -0.37586896 0.20633355 0.013053357 -410.40691 0 286700 -410.40691 -410.40691 0.061061962 0.053774248 0.06980219 0.059609448 -410.40691 0 286800 -410.40691 -410.40691 0.0041965107 0.0038730642 0.0035696922 0.0051467757 -410.40691 0 286900 -410.40691 -410.40691 8.7137114e-05 9.8450528e-05 7.0345213e-05 9.2615601e-05 -410.40691 0 287000 -410.40691 -410.40691 -1.0264748e-07 -8.1531263e-08 -9.650579e-08 -1.2990538e-07 -410.40691 0 287071 -410.40691 -410.40691 3.9324053e-09 2.4514195e-09 6.8297237e-09 2.5160727e-09 -410.40691 0 Loop time of 0.993889 on 1 procs for 814 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 = -410.406823089 -410.40691066 -410.40691066 Force two-norm initial, final = 0.225434 1.02227e-11 Force max component initial, final = 0.186254 5.84276e-12 Final line search alpha, max atom move = 1 5.84276e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 84.21 Neigh | 0.003264 | 0.003264 | 0.003264 | 0.0 | 0.33 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 2.05 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.1323 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 287071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287071 -410.37676 -410.37676 149.59496 154.9388 -83.577755 377.42382 -410.37676 0 287100 -410.37751 -410.37751 -10.500325 -60.797031 29.424001 -0.12794465 -410.37751 0 287200 -410.37755 -410.37755 0.91760925 1.5505484 -0.32300301 1.5252823 -410.37755 0 287300 -410.37756 -410.37756 1.3358867 3.7271391 -0.74380549 1.0243265 -410.37756 0 287400 -410.37756 -410.37756 0.4443803 0.96798878 -0.0028797708 0.36803188 -410.37756 0 287500 -410.37756 -410.37756 -0.0091455234 -0.0016153392 -0.0064130928 -0.019408138 -410.37756 0 287600 -410.37756 -410.37756 -1.6526664e-05 -8.5301196e-06 -5.4460545e-05 1.3410671e-05 -410.37756 0 287700 -410.37756 -410.37756 1.9895286e-07 3.3708848e-07 -9.2864657e-07 1.1884167e-06 -410.37756 0 287800 -410.37756 -410.37756 -1.0062258e-07 9.0822994e-08 -2.1401921e-07 -1.7867151e-07 -410.37756 0 287838 -410.37756 -410.37756 -6.6863783e-08 -5.6464221e-08 -1.1667233e-07 -2.74548e-08 -410.37756 0 Loop time of 1.16825 on 1 procs for 767 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376755568 -410.377556511 -410.377556511 Force two-norm initial, final = 0.374618 1.13916e-10 Force max component initial, final = 0.32284 9.98202e-11 Final line search alpha, max atom move = 1 9.98202e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 86.13 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 3.24 Comm | 0.036465 | 0.036465 | 0.036465 | 0.0 | 3.12 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.07 Other | | 0.08681 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 287838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287838 -410.32252 -410.32252 232.09513 73.274502 -43.266629 666.27753 -410.32252 0 287900 -410.32472 -410.32472 8.2933707 11.394601 8.1948152 5.2906959 -410.32472 0 288000 -410.32479 -410.32479 0.90555012 0.89654552 1.2924516 0.5276532 -410.32479 0 288100 -410.32479 -410.32479 0.37431139 0.0629291 0.79600858 0.2639965 -410.32479 0 288200 -410.32479 -410.32479 0.0047092289 -0.014114262 0.023485947 0.0047560024 -410.32479 0 288300 -410.32479 -410.32479 -0.00039805075 -0.001642495 0.0046058527 -0.0041575099 -410.32479 0 288400 -410.32479 -410.32479 -0.00018387219 -0.00017285096 -0.00021813498 -0.00016063062 -410.32479 0 288500 -410.32479 -410.32479 -2.747619e-08 -5.0913296e-09 -1.1143116e-08 -6.6194126e-08 -410.32479 0 288507 -410.32479 -410.32479 5.6766177e-08 1.3757304e-08 7.2687855e-08 8.3853374e-08 -410.32479 0 Loop time of 0.529714 on 1 procs for 669 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 = -410.322516723 -410.324794337 -410.324794337 Force two-norm initial, final = 0.607842 2.0244e-10 Force max component initial, final = 0.569985 7.17257e-11 Final line search alpha, max atom move = 1 7.17257e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43397 | 0.43397 | 0.43397 | 0.0 | 81.93 Neigh | 0.027003 | 0.027003 | 0.027003 | 0.0 | 5.10 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 3.34 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.05024 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 68 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 : 288507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288507 -410.25022 -410.25022 285.29386 -18.828148 -13.933452 888.64318 -410.25022 0 288600 -410.25409 -410.25409 -5.619282 -4.805247 -7.6496447 -4.4029544 -410.25409 0 288700 -410.25411 -410.25411 -2.2262823 -1.3156257 -4.3306919 -1.0325293 -410.25411 0 288800 -410.25411 -410.25411 -0.53224424 0.68163361 -1.3191086 -0.95925768 -410.25411 0 288900 -410.25411 -410.25411 -0.36021576 0.1798186 -1.4024672 0.14200133 -410.25411 0 289000 -410.25411 -410.25411 -0.015006521 0.034405002 -0.052626222 -0.026798344 -410.25411 0 289100 -410.25411 -410.25411 -0.0017426065 0.0050669861 -0.0068558597 -0.0034389459 -410.25411 0 289200 -410.25411 -410.25411 -0.00097573132 -0.00035189127 -0.0016251187 -0.00095018397 -410.25411 0 289300 -410.25411 -410.25411 -3.174644e-07 -4.3205407e-07 -2.198844e-07 -3.0045474e-07 -410.25411 0 289378 -410.25411 -410.25411 -2.8948922e-09 -4.7084889e-10 -1.0230399e-08 2.0165715e-09 -410.25411 0 Loop time of 1.24746 on 1 procs for 871 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 = -410.250223359 -410.254106039 -410.254106039 Force two-norm initial, final = 0.804634 1.15367e-11 Force max component initial, final = 0.760348 8.75545e-12 Final line search alpha, max atom move = 1 8.75545e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 86.24 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 2.57 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 1.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.1144 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 289378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289378 -410.16708 -410.16708 304.81204 -111.23255 0.31496294 1025.3537 -410.16708 0 289400 -410.17173 -410.17173 -68.642042 9.7365724 -71.314345 -144.34835 -410.17173 0 289500 -410.17209 -410.17209 -0.66944124 -1.7454649 1.0518068 -1.3146656 -410.17209 0 289600 -410.17209 -410.17209 -1.6083906 -2.3719681 -1.6990209 -0.75418271 -410.17209 0 289700 -410.17209 -410.17209 -0.36020458 -1.1088877 0.69465326 -0.66637931 -410.17209 0 289800 -410.17209 -410.17209 0.34460621 0.40104426 0.3968555 0.23591885 -410.17209 0 289900 -410.17209 -410.17209 -0.00082424981 -0.049407965 0.027123258 0.019811957 -410.17209 0 290000 -410.17209 -410.17209 -0.00015303891 -2.1659977e-05 -3.9693248e-05 -0.0003977635 -410.17209 0 290100 -410.17209 -410.17209 4.9458723e-07 0.00026746676 -0.00027077637 4.7933797e-06 -410.17209 0 290200 -410.17209 -410.17209 -9.5364647e-09 -6.5378789e-09 -1.0601176e-08 -1.1470339e-08 -410.17209 0 290216 -410.17209 -410.17209 5.3908221e-09 6.4056913e-09 6.9114259e-09 2.8553492e-09 -410.17209 0 Loop time of 1.11409 on 1 procs for 838 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 = -410.167081522 -410.172093712 -410.172093712 Force two-norm initial, final = 0.932861 9.28165e-12 Force max component initial, final = 0.877513 5.91619e-12 Final line search alpha, max atom move = 1 5.91619e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94333 | 0.94333 | 0.94333 | 0.0 | 84.67 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 2.35 Comm | 0.062743 | 0.062743 | 0.062743 | 0.0 | 5.63 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.08073 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 290216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290216 -410.07952 -410.07952 303.9884 -183.78584 4.8244632 1090.9266 -410.07952 0 290300 -410.08498 -410.08498 -10.176863 -10.11226 -30.575638 10.157307 -410.08498 0 290400 -410.08501 -410.08501 0.41754412 0.35563359 0.70170065 0.19529813 -410.08501 0 290500 -410.08501 -410.08501 0.28351071 0.39236028 0.18112903 0.27704281 -410.08501 0 290600 -410.08501 -410.08501 -0.47841902 -0.7580409 -0.21757817 -0.45963798 -410.08501 0 290700 -410.08501 -410.08501 -0.040315616 -0.14652563 0.077710048 -0.052131269 -410.08501 0 290800 -410.08501 -410.08501 -0.010790119 -0.016866476 -0.0074183769 -0.0080855035 -410.08501 0 290900 -410.08501 -410.08501 0.00070959105 0.0017465096 -0.00099592816 0.0013781917 -410.08501 0 291000 -410.08501 -410.08501 9.8717776e-06 -0.00026080577 -5.7742559e-05 0.00034816367 -410.08501 0 291100 -410.08501 -410.08501 -1.0650655e-08 4.4992518e-08 -5.3111757e-08 -2.3832725e-08 -410.08501 0 291200 -410.08501 -410.08501 -7.8732619e-09 -1.6415853e-08 -1.8281882e-08 1.1077949e-08 -410.08501 0 291201 -410.08501 -410.08501 2.8898007e-08 2.3647134e-08 1.130833e-08 5.1738556e-08 -410.08501 0 Loop time of 1.33415 on 1 procs for 985 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 = -410.079520705 -410.085013509 -410.085013509 Force two-norm initial, final = 0.998905 4.99119e-11 Force max component initial, final = 0.93385 4.42796e-11 Final line search alpha, max atom move = 1 4.42796e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 86.88 Neigh | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.15 Comm | 0.042806 | 0.042806 | 0.042806 | 0.0 | 3.21 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.08 Other | | 0.1023 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 68 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 : 291201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291201 -409.99303 -409.99303 301.82934 -212.69674 11.096487 1107.0883 -409.99303 0 291300 -409.99846 -409.99846 -27.650837 -41.688825 -42.245438 0.981753 -409.99846 0 291400 -409.99848 -409.99848 -0.3456972 -0.066923785 -0.62596511 -0.34420271 -409.99848 0 291500 -409.99848 -409.99848 -0.8240663 -1.8087438 -0.11319059 -0.55026451 -409.99848 0 291600 -409.99848 -409.99848 0.00045827737 0.047326379 -0.069163714 0.023212166 -409.99848 0 291700 -409.99848 -409.99848 -0.065694992 -0.079389891 -0.012426424 -0.10526866 -409.99848 0 291800 -409.99848 -409.99848 -0.0011816924 0.0069223836 -0.0072801778 -0.003187283 -409.99848 0 291817 -409.99848 -409.99848 0.0006933511 -0.00049398551 0.0017126677 0.00086137109 -409.99848 0 Loop time of 1.01452 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 = -409.993034095 -409.998476413 -409.998476413 Force two-norm initial, final = 1.01549 1.91213e-06 Force max component initial, final = 0.947914 1.46674e-06 Final line search alpha, max atom move = 1 1.46674e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7605 | 0.7605 | 0.7605 | 0.0 | 74.96 Neigh | 0.07811 | 0.07811 | 0.07811 | 0.0 | 7.70 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 5.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.1213 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 291817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291817 -409.91246 -409.91246 302.90491 -194.23962 22.650289 1080.304 -409.91246 0 291900 -409.91741 -409.91741 -3.1265154 -13.323701 0.59925231 3.3449028 -409.91741 0 292000 -409.91744 -409.91744 -1.8180497 0.41677156 -4.3803077 -1.4906131 -409.91744 0 292100 -409.91744 -409.91744 -1.8013586 -1.2843323 -0.70857589 -3.4111675 -409.91744 0 292200 -409.91744 -409.91744 1.4900745 1.489553 2.0743008 0.90636986 -409.91744 0 292300 -409.91744 -409.91744 -0.04117691 0.056855499 -0.12023911 -0.060147118 -409.91744 0 292400 -409.91744 -409.91744 -0.0027714387 -0.0039198043 -0.0083673934 0.0039728817 -409.91744 0 292495 -409.91744 -409.91744 -0.0017287348 -0.0037067539 0.0027587808 -0.0042382311 -409.91744 0 Loop time of 1.08155 on 1 procs for 678 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 = -409.912462471 -409.917444203 -409.917444203 Force two-norm initial, final = 0.98658 5.48022e-06 Force max component initial, final = 0.925212 3.62916e-06 Final line search alpha, max atom move = 1 3.62916e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85914 | 0.85914 | 0.85914 | 0.0 | 79.44 Neigh | 0.060471 | 0.060471 | 0.060471 | 0.0 | 5.59 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 3.61 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.06 Other | | 0.122 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 292495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292495 -409.84164 -409.84164 295.84612 -149.71438 31.287343 1005.9654 -409.84164 0 292500 -409.84463 -409.84463 -233.3328 -61.035469 -241.44284 -397.52009 -409.84463 0 292600 -409.84581 -409.84581 -0.69295965 9.6161656 -2.7844753 -8.9105692 -409.84581 0 292700 -409.84582 -409.84582 -1.6074513 -1.1338785 -2.9079817 -0.78049361 -409.84582 0 292800 -409.84582 -409.84582 0.043661706 0.01294082 0.023934548 0.09410975 -409.84582 0 292900 -409.84582 -409.84582 0.0050703305 0.0047211528 0.0053954935 0.0050943452 -409.84582 0 293000 -409.84582 -409.84582 5.8154648e-05 3.523871e-05 6.9150507e-05 7.0074725e-05 -409.84582 0 293099 -409.84582 -409.84582 -1.0663382e-08 -2.3282223e-08 -4.3956314e-08 3.524839e-08 -409.84582 0 Loop time of 0.787366 on 1 procs for 604 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 = -409.841640439 -409.845821251 -409.845821251 Force two-norm initial, final = 0.912622 6.02469e-11 Force max component initial, final = 0.861773 3.7665e-11 Final line search alpha, max atom move = 1 3.7665e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68707 | 0.68707 | 0.68707 | 0.0 | 87.26 Neigh | 0.028445 | 0.028445 | 0.028445 | 0.0 | 3.61 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 2.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.05297 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 66 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 : 293099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293099 -409.78264 -409.78264 268.01903 -105.63231 27.284131 882.40528 -409.78264 0 293100 -409.78282 -409.78282 -278.39801 -376.24468 -319.07804 -139.87132 -409.78282 0 293200 -409.78573 -409.78573 -9.2792229 -9.5039329 -12.36964 -5.9640957 -409.78573 0 293300 -409.78575 -409.78575 -8.7079799 -10.238724 -13.69876 -2.1864553 -409.78575 0 293400 -409.78577 -409.78577 -6.8983872 -5.5947429 -9.2138702 -5.8865485 -409.78577 0 293500 -409.78579 -409.78579 -0.63414958 1.8506527 0.88934589 -4.6424474 -409.78579 0 293600 -409.78579 -409.78579 -0.079071732 0.044180365 -0.040940439 -0.24045512 -409.78579 0 293700 -409.78579 -409.78579 -0.14433259 -0.16207195 -0.2162675 -0.054658336 -409.78579 0 293800 -409.78579 -409.78579 -0.0054214324 -0.0082726742 -0.0013188933 -0.0066727296 -409.78579 0 293900 -409.78579 -409.78579 -1.6667658e-08 -5.6650787e-07 5.3220184e-07 -1.5696945e-08 -409.78579 0 294000 -409.78579 -409.78579 9.8067849e-08 1.4425239e-07 6.7141392e-08 8.2809767e-08 -409.78579 0 294056 -409.78579 -409.78579 -1.51333e-08 -1.2012886e-08 -2.7258859e-08 -6.1281551e-09 -409.78579 0 Loop time of 1.2281 on 1 procs for 957 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 = -409.782641215 -409.785791959 -409.785791959 Force two-norm initial, final = 0.7964 2.64564e-11 Force max component initial, final = 0.756124 2.33634e-11 Final line search alpha, max atom move = 1 2.33634e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 82.94 Neigh | 0.046327 | 0.046327 | 0.046327 | 0.0 | 3.77 Comm | 0.032852 | 0.032852 | 0.032852 | 0.0 | 2.68 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.10 Other | | 0.1289 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 93 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 : 294056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294056 -409.73564 -409.73564 219.25529 -77.339122 11.465598 723.63939 -409.73564 0 294100 -409.73766 -409.73766 3.2239738 10.667796 -6.842675 5.8468009 -409.73766 0 294200 -409.73773 -409.73773 -3.4529568 -0.098702425 -6.8789078 -3.3812603 -409.73773 0 294300 -409.73773 -409.73773 -0.13867233 -0.048308669 -0.058696415 -0.30901192 -409.73773 0 294400 -409.73773 -409.73773 -0.28072193 0.54500788 -1.1177576 -0.26941603 -409.73773 0 294500 -409.73773 -409.73773 0.00018086286 0.0012457141 0.0043470257 -0.0050501512 -409.73773 0 294600 -409.73773 -409.73773 -6.0822439e-07 -1.2896635e-06 -1.4036344e-05 1.3501334e-05 -409.73773 0 294700 -409.73773 -409.73773 -3.1343886e-09 -7.1651027e-09 2.0736748e-09 -4.3117379e-09 -409.73773 0 294763 -409.73773 -409.73773 -7.8829412e-10 -2.0071813e-09 -1.7508555e-09 1.3931544e-09 -409.73773 0 Loop time of 0.861947 on 1 procs for 707 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 = -409.735635093 -409.737728866 -409.737728866 Force two-norm initial, final = 0.6513 2.83357e-12 Force max component initial, final = 0.62023 1.72083e-12 Final line search alpha, max atom move = 1 1.72083e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 82.88 Neigh | 0.039343 | 0.039343 | 0.039343 | 0.0 | 4.56 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.71 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.10 Other | | 0.08383 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 294763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294763 -409.70002 -409.70002 165.11029 -53.662796 -2.9628068 551.95648 -409.70002 0 294800 -409.70117 -409.70117 4.4659781 8.5595368 5.974346 -1.1359486 -409.70117 0 294900 -409.70122 -409.70122 -1.5725569 0.33443996 -1.8269048 -3.2252059 -409.70122 0 295000 -409.70122 -409.70122 -0.80378951 -1.7826895 -1.6505542 1.0218751 -409.70122 0 295100 -409.70122 -409.70122 -0.5566859 -1.3976361 -0.060882534 -0.2115391 -409.70122 0 295200 -409.70122 -409.70122 0.17842532 0.1346799 0.18323073 0.21736533 -409.70122 0 295300 -409.70122 -409.70122 -0.00087570251 -0.00030523142 -0.0011488239 -0.0011730522 -409.70122 0 295400 -409.70122 -409.70122 -1.2224576e-06 -1.6335299e-05 -2.9819063e-06 1.5649832e-05 -409.70122 0 295500 -409.70122 -409.70122 -3.1600717e-08 4.6487815e-08 2.7015045e-07 -4.1144042e-07 -409.70122 0 295600 -409.70122 -409.70122 -1.1273386e-08 -4.5345962e-09 -1.7997244e-08 -1.1288317e-08 -409.70122 0 295603 -409.70122 -409.70122 -7.7243203e-10 -1.1541302e-10 2.2202904e-10 -2.4239121e-09 -409.70122 0 Loop time of 0.934144 on 1 procs for 840 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 = -409.700018128 -409.701224111 -409.701224111 Force two-norm initial, final = 0.495737 3.08747e-12 Force max component initial, final = 0.473177 2.07782e-12 Final line search alpha, max atom move = 1 2.07782e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75946 | 0.75946 | 0.75946 | 0.0 | 81.30 Neigh | 0.026863 | 0.026863 | 0.026863 | 0.0 | 2.88 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 2.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.11 Other | | 0.1203 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 295603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295603 -409.67581 -409.67581 113.41611 -28.945449 -8.3520352 377.5458 -409.67581 0 295700 -409.67636 -409.67636 0.087737893 -1.8572531 -4.7412765 6.8617433 -409.67636 0 295800 -409.67636 -409.67636 -0.025222365 -0.16520269 0.00050766629 0.089027925 -409.67636 0 295900 -409.67636 -409.67636 0.13099258 0.13495877 0.17571828 0.082300683 -409.67636 0 296000 -409.67636 -409.67636 0.064197814 0.040075885 0.086663812 0.065853744 -409.67636 0 296100 -409.67636 -409.67636 -0.00016544398 -0.00056820255 2.1673761e-05 5.0196839e-05 -409.67636 0 296200 -409.67636 -409.67636 -2.5238631e-08 -5.5334924e-07 6.1445556e-07 -1.3682221e-07 -409.67636 0 296300 -409.67636 -409.67636 -6.7675373e-09 -2.2097873e-08 8.17106e-09 -6.3757985e-09 -409.67636 0 296321 -409.67636 -409.67636 6.3286447e-09 1.1506489e-08 1.044109e-08 -2.9616455e-09 -409.67636 0 Loop time of 0.67749 on 1 procs for 718 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 = -409.675807216 -409.676363726 -409.676363726 Force two-norm initial, final = 0.338108 1.3676e-11 Force max component initial, final = 0.323709 9.86698e-12 Final line search alpha, max atom move = 1 9.86698e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55998 | 0.55998 | 0.55998 | 0.0 | 82.66 Neigh | 0.023665 | 0.023665 | 0.023665 | 0.0 | 3.49 Comm | 0.022832 | 0.022832 | 0.022832 | 0.0 | 3.37 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.07 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 296321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296321 -409.66388 -409.66388 63.398049 -5.3637903 -7.0411807 202.59912 -409.66388 0 296400 -409.66403 -409.66403 -4.3012476 2.6160501 -9.5891516 -5.9306412 -409.66403 0 296500 -409.66403 -409.66403 -0.90396804 -0.12163322 -1.8717893 -0.71848156 -409.66403 0 296600 -409.66403 -409.66403 -0.26898538 -0.049821268 -0.57619971 -0.18093515 -409.66403 0 296700 -409.66404 -409.66404 -0.058878904 -0.085093412 -0.054984803 -0.036558496 -409.66404 0 296800 -409.66404 -409.66404 -3.3741926e-06 -1.3919901e-06 -1.1893847e-06 -7.541203e-06 -409.66404 0 296900 -409.66404 -409.66404 3.4616471e-08 9.4522884e-08 5.0017238e-08 -4.0690708e-08 -409.66404 0 296948 -409.66404 -409.66404 2.2791266e-12 4.3356271e-10 -2.6166208e-09 2.1898954e-09 -409.66404 0 Loop time of 1.12124 on 1 procs for 627 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 = -409.663879286 -409.664035001 -409.664035001 Force two-norm initial, final = 0.180536 4.81577e-12 Force max component initial, final = 0.173728 2.24391e-12 Final line search alpha, max atom move = 1 2.24391e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92906 | 0.92906 | 0.92906 | 0.0 | 82.86 Neigh | 0.0107 | 0.0107 | 0.0107 | 0.0 | 0.95 Comm | 0.064056 | 0.064056 | 0.064056 | 0.0 | 5.71 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1165 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 296948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296948 -409.66505 -409.66505 15.633081 20.560459 -3.1087301 29.447514 -409.66505 0 297000 -409.66506 -409.66506 0.43564313 0.10109321 0.68450466 0.52133152 -409.66506 0 297100 -409.66506 -409.66506 0.75983476 0.063828633 1.395049 0.82062663 -409.66506 0 297200 -409.66506 -409.66506 0.0036202212 0.016223922 -0.0065188439 0.001155586 -409.66506 0 297300 -409.66506 -409.66506 2.1414878e-05 -0.00011183439 -3.6944234e-05 0.00021302325 -409.66506 0 297400 -409.66506 -409.66506 3.7463973e-07 1.943971e-07 5.3722767e-07 3.9229441e-07 -409.66506 0 297462 -409.66506 -409.66506 8.702183e-10 -1.7599646e-08 1.21116e-08 8.0987003e-09 -409.66506 0 Loop time of 0.573396 on 1 procs for 514 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665050793 -409.66506146 -409.66506146 Force two-norm initial, final = 0.0334517 2.40657e-11 Force max component initial, final = 0.0252526 1.50925e-11 Final line search alpha, max atom move = 1 1.50925e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49069 | 0.49069 | 0.49069 | 0.0 | 85.58 Neigh | 0.014307 | 0.014307 | 0.014307 | 0.0 | 2.50 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 2.73 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.11 Other | | 0.05202 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 297462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297462 -409.679 -409.679 -33.700933 40.685089 1.0768346 -142.86472 -409.679 0 297500 -409.67912 -409.67912 -5.3072229 -9.6627948 4.3831858 -10.64206 -409.67912 0 297600 -409.67912 -409.67912 0.063329 -0.045864108 -0.065390261 0.30124137 -409.67912 0 297700 -409.67912 -409.67912 -0.026523369 -0.02844506 0.039004438 -0.090129484 -409.67912 0 297800 -409.67912 -409.67912 -0.00015964927 0.00051274387 -0.0040153908 0.0030236992 -409.67912 0 297900 -409.67912 -409.67912 1.2881951e-05 1.5409225e-05 1.3926959e-05 9.3096689e-06 -409.67912 0 298000 -409.67912 -409.67912 5.461634e-09 -3.0924703e-08 1.1473128e-08 3.5836478e-08 -409.67912 0 298052 -409.67912 -409.67912 5.6443811e-09 -7.9399475e-09 -9.9840487e-09 3.485714e-08 -409.67912 0 Loop time of 0.842342 on 1 procs for 590 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 = -409.679004525 -409.679123989 -409.679123989 Force two-norm initial, final = 0.135444 3.24421e-11 Force max component initial, final = 0.122514 2.98926e-11 Final line search alpha, max atom move = 1 2.98926e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71614 | 0.71614 | 0.71614 | 0.0 | 85.02 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 1.33 Comm | 0.050653 | 0.050653 | 0.050653 | 0.0 | 6.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.09 Other | | 0.06348 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 298052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298052 -409.70444 -409.70444 -87.419274 52.117044 3.1397401 -317.51461 -409.70444 0 298100 -409.7049 -409.7049 -7.5322553 -19.642735 3.5374745 -6.4915049 -409.7049 0 298200 -409.70492 -409.70492 1.882651 1.3025939 2.1735436 2.1718154 -409.70492 0 298300 -409.70492 -409.70492 -1.1167467 -0.81166295 -2.0313068 -0.50727044 -409.70492 0 298400 -409.70492 -409.70492 -0.07710704 0.10415257 -0.33350136 -0.0019723331 -409.70492 0 298500 -409.70492 -409.70492 0.010256146 0.0089775978 0.0075993842 0.014191455 -409.70492 0 298600 -409.70492 -409.70492 6.0862583e-06 1.3751129e-05 1.6914467e-05 -1.2406821e-05 -409.70492 0 298700 -409.70492 -409.70492 2.3751832e-08 1.9735495e-08 4.2255555e-08 9.2644471e-09 -409.70492 0 298789 -409.70492 -409.70492 2.8189697e-09 -2.5877967e-09 8.574003e-09 2.4707029e-09 -409.70492 0 Loop time of 1.02299 on 1 procs for 737 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704438923 -409.70491972 -409.70491972 Force two-norm initial, final = 0.289983 9.00346e-12 Force max component initial, final = 0.272277 7.35177e-12 Final line search alpha, max atom move = 1 7.35177e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85632 | 0.85632 | 0.85632 | 0.0 | 83.71 Neigh | 0.037996 | 0.037996 | 0.037996 | 0.0 | 3.71 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 3.86 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.09 Other | | 0.08815 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 298789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298789 -409.74037 -409.74037 -145.30001 63.24011 -1.3313075 -497.80883 -409.74037 0 298800 -409.7413 -409.7413 7.4841993 -10.576131 26.565879 6.462849 -409.7413 0 298900 -409.74148 -409.74148 -1.182445 0.17084311 -2.1157087 -1.6024695 -409.74148 0 299000 -409.74148 -409.74148 1.3009447 2.7942194 -0.006456232 1.1150711 -409.74148 0 299100 -409.74148 -409.74148 -0.20966648 0.6158692 -0.86787142 -0.37699722 -409.74148 0 299200 -409.74148 -409.74148 0.0012113536 0.010197586 0.0047959515 -0.011359477 -409.74148 0 299300 -409.74148 -409.74148 -0.00084791009 -0.00046702268 -0.0010586846 -0.001018023 -409.74148 0 299400 -409.74148 -409.74148 -1.0196556e-06 -7.863335e-06 -1.6473396e-06 6.451708e-06 -409.74148 0 299500 -409.74148 -409.74148 -8.0287556e-06 -7.8234028e-06 -8.3709968e-06 -7.891867e-06 -409.74148 0 299576 -409.74148 -409.74148 1.8074027e-08 1.6073915e-08 1.8902355e-08 1.924581e-08 -409.74148 0 Loop time of 0.785411 on 1 procs for 787 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 = -409.740374724 -409.741481993 -409.741481993 Force two-norm initial, final = 0.450002 2.79958e-11 Force max component initial, final = 0.426847 1.65034e-11 Final line search alpha, max atom move = 1 1.65034e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64007 | 0.64007 | 0.64007 | 0.0 | 81.50 Neigh | 0.029321 | 0.029321 | 0.029321 | 0.0 | 3.73 Comm | 0.03739 | 0.03739 | 0.03739 | 0.0 | 4.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.12 Other | | 0.07748 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 299576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299576 -409.78708 -409.78708 -209.48376 70.854939 -15.168282 -684.13795 -409.78708 0 299600 -409.78893 -409.78893 -78.036584 -135.09573 -38.302057 -60.711964 -409.78893 0 299700 -409.7891 -409.7891 -7.2347729 -14.311372 10.09894 -17.491886 -409.7891 0 299800 -409.78911 -409.78911 1.2105452 -2.4171007 3.8765137 2.1722226 -409.78911 0 299900 -409.78911 -409.78911 0.4195956 0.52589635 0.15195395 0.58093649 -409.78911 0 300000 -409.78911 -409.78911 -0.077575534 -0.087677815 -0.13035209 -0.014696693 -409.78911 0 300100 -409.78911 -409.78911 0.012243191 0.01010593 0.014148112 0.01247553 -409.78911 0 300200 -409.78911 -409.78911 -0.00016161723 0.00011845371 -0.00018759821 -0.00041570718 -409.78911 0 300300 -409.78911 -409.78911 -2.3497255e-06 1.025838e-05 -1.3252577e-05 -4.0549792e-06 -409.78911 0 300332 -409.78911 -409.78911 1.6274784e-05 1.6246537e-05 1.8732115e-05 1.3845699e-05 -409.78911 0 Loop time of 1.17472 on 1 procs for 756 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 = -409.787081576 -409.789107422 -409.789107422 Force two-norm initial, final = 0.614943 2.44186e-08 Force max component initial, final = 0.586534 1.60563e-08 Final line search alpha, max atom move = 1 1.60563e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 85.87 Neigh | 0.034421 | 0.034421 | 0.034421 | 0.0 | 2.93 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.08 Other | | 0.1051 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 300332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300332 -409.84571 -409.84571 -269.79261 80.948191 -31.477339 -858.84868 -409.84571 0 300400 -409.84884 -409.84884 -15.557562 -30.244472 4.0729482 -20.501161 -409.84884 0 300500 -409.84887 -409.84887 -0.44489672 -3.0976883 0.18459306 1.5784051 -409.84887 0 300600 -409.84887 -409.84887 0.043750298 0.11070553 0.04568352 -0.025138156 -409.84887 0 300700 -409.84887 -409.84887 -1.9196308e-05 0.00053946861 -0.00052389522 -7.3162317e-05 -409.84887 0 300800 -409.84887 -409.84887 -1.0258009e-07 -2.6245969e-07 2.5819034e-08 -7.1099608e-08 -409.84887 0 300823 -409.84887 -409.84887 -9.3254483e-09 -1.1607333e-08 -4.5138878e-09 -1.1855124e-08 -409.84887 0 Loop time of 0.517799 on 1 procs for 491 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 = -409.845705805 -409.848869766 -409.848869766 Force two-norm initial, final = 0.770289 1.69578e-11 Force max component initial, final = 0.73617 1.01628e-11 Final line search alpha, max atom move = 1 1.01628e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40971 | 0.40971 | 0.40971 | 0.0 | 79.12 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 4.78 Comm | 0.032527 | 0.032527 | 0.032527 | 0.0 | 6.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.0501 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 300823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300823 -409.91673 -409.91673 -306.11803 108.80486 -36.845912 -990.31305 -409.91673 0 300900 -409.92096 -409.92096 30.538674 110.46549 52.456372 -71.305838 -409.92096 0 301000 -409.92099 -409.92099 0.71125442 -0.55419138 -0.63889222 3.3268469 -409.92099 0 301100 -409.921 -409.921 0.49573177 0.88196383 0.12266717 0.48256431 -409.921 0 301200 -409.921 -409.921 0.034145156 0.02386494 0.014942255 0.063628275 -409.921 0 301300 -409.921 -409.921 0.0061838014 0.0058476766 0.0036281115 0.0090756162 -409.921 0 301400 -409.921 -409.921 0.00073452215 0.00040948338 0.0013680241 0.00042605896 -409.921 0 301500 -409.921 -409.921 5.1946961e-07 2.0203777e-06 1.0682379e-06 -1.5302068e-06 -409.921 0 301600 -409.921 -409.921 1.9406223e-07 3.9565165e-07 1.5661561e-07 2.9919427e-08 -409.921 0 301622 -409.921 -409.921 3.6626437e-09 -4.6603644e-08 -8.1162869e-09 6.5707861e-08 -409.921 0 Loop time of 1.33334 on 1 procs for 799 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 = -409.916732978 -409.920996307 -409.920996307 Force two-norm initial, final = 0.889584 7.21266e-11 Force max component initial, final = 0.848635 5.63152e-11 Final line search alpha, max atom move = 1 5.63152e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 82.20 Neigh | 0.096955 | 0.096955 | 0.096955 | 0.0 | 7.27 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 1.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1161 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 90 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 : 301622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301622 -409.99857 -409.99857 -315.4935 145.3093 -29.448541 -1062.3413 -409.99857 0 301700 -410.00356 -410.00356 -1.6009649 14.397462 -30.421154 11.220797 -410.00356 0 301800 -410.00363 -410.00363 -2.3399248 -6.6796638 6.2851456 -6.6252561 -410.00363 0 301900 -410.00364 -410.00364 3.2558977 3.2240278 2.9288347 3.6148305 -410.00364 0 302000 -410.00364 -410.00364 -0.026145647 0.0092242881 -0.048138842 -0.039522388 -410.00364 0 302100 -410.00364 -410.00364 -0.0061011855 -0.0057770248 -0.0075856837 -0.0049408479 -410.00364 0 302200 -410.00364 -410.00364 0.00099924851 0.0011945493 0.0015923359 0.00021086028 -410.00364 0 302300 -410.00364 -410.00364 -6.6059557e-05 -0.00010886531 -2.8471148e-05 -6.0842211e-05 -410.00364 0 302400 -410.00364 -410.00364 -4.1366469e-09 9.1311706e-09 -5.0100041e-09 -1.6531107e-08 -410.00364 0 302450 -410.00364 -410.00364 -2.9245826e-08 -4.6288357e-08 -2.6235953e-08 -1.5213168e-08 -410.00364 0 Loop time of 0.881591 on 1 procs for 828 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 = -409.998568298 -410.003642187 -410.003642187 Force two-norm initial, final = 0.958463 4.79991e-11 Force max component initial, final = 0.910093 3.96353e-11 Final line search alpha, max atom move = 1 3.96353e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 73.05 Neigh | 0.11373 | 0.11373 | 0.11373 | 0.0 | 12.90 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 2.69 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.0991 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 302450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302450 -410.08752 -410.08752 -311.21967 165.36461 -18.89326 -1080.1304 -410.08752 0 302500 -410.09285 -410.09285 9.6626435 -22.940489 10.036452 41.891968 -410.09285 0 302600 -410.09301 -410.09301 5.2235791 6.7043783 4.6462067 4.3201522 -410.09301 0 302700 -410.09302 -410.09302 0.36267141 1.1553638 -0.7739742 0.70662462 -410.09302 0 302800 -410.09302 -410.09302 0.21465807 0.28607192 -0.23045409 0.58835639 -410.09302 0 302900 -410.09302 -410.09302 0.51093249 0.3003238 0.81824052 0.41423317 -410.09302 0 303000 -410.09302 -410.09302 0.035350514 0.080365296 0.028922045 -0.0032357991 -410.09302 0 303100 -410.09302 -410.09302 0.10371301 -0.041176027 0.10187761 0.25043746 -410.09302 0 303200 -410.09302 -410.09302 -0.064391398 -0.23466848 -0.31732152 0.35881581 -410.09302 0 303300 -410.09302 -410.09302 0.0044050346 0.0011183517 0.0098333424 0.0022634096 -410.09302 0 303400 -410.09302 -410.09302 -0.00019291454 0.00054034898 0.00019964387 -0.0013187365 -410.09302 0 303497 -410.09302 -410.09302 -2.7047069e-06 8.7738131e-06 -2.7819386e-05 1.0931453e-05 -410.09302 0 Loop time of 1.20343 on 1 procs for 1047 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 = -410.087523718 -410.093016618 -410.093016618 Force two-norm initial, final = 0.978799 2.69022e-08 Force max component initial, final = 0.925061 2.38193e-08 Final line search alpha, max atom move = 1 2.38193e-08 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 84.28 Neigh | 0.031432 | 0.031432 | 0.031432 | 0.0 | 2.61 Comm | 0.057092 | 0.057092 | 0.057092 | 0.0 | 4.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.09 Other | | 0.09945 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 303497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303497 -410.1786 -410.1786 -307.7728 145.90412 -15.251674 -1053.9708 -410.1786 0 303500 -410.17987 -410.17987 511.79361 -421.75473 404.978 1552.1576 -410.17987 0 303600 -410.18406 -410.18406 -25.251821 -39.911202 24.090391 -59.934651 -410.18406 0 303700 -410.18408 -410.18408 0.82256278 1.1012793 0.69818722 0.66822183 -410.18408 0 303800 -410.18408 -410.18408 0.72044169 1.0604854 0.59265663 0.50818302 -410.18408 0 303900 -410.18408 -410.18408 0.000550962 0.0043857357 -0.0038461526 0.0011133028 -410.18408 0 304000 -410.18408 -410.18408 2.3659343e-06 7.7312566e-05 -7.2192978e-05 1.9782143e-06 -410.18408 0 304100 -410.18408 -410.18408 -4.150246e-07 -3.4882733e-07 -4.8342735e-07 -4.1281913e-07 -410.18408 0 304200 -410.18408 -410.18408 1.235176e-08 3.8427251e-08 -1.6380923e-08 1.5008953e-08 -410.18408 0 304217 -410.18408 -410.18408 -1.5950295e-09 -6.340234e-09 5.3867516e-09 -3.8316062e-09 -410.18408 0 Loop time of 1.08753 on 1 procs for 720 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 = -410.178598109 -410.184082089 -410.184082089 Force two-norm initial, final = 0.955599 8.07213e-12 Force max component initial, final = 0.902403 5.4257e-12 Final line search alpha, max atom move = 1 5.4257e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88245 | 0.88245 | 0.88245 | 0.0 | 81.14 Neigh | 0.074972 | 0.074972 | 0.074972 | 0.0 | 6.89 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 3.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.0866 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 304217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304217 -410.26599 -410.26599 -303.29968 89.211486 -16.644706 -982.46581 -410.26599 0 304300 -410.27091 -410.27091 -4.9661326 -5.1185062 10.962939 -20.742831 -410.27091 0 304400 -410.27093 -410.27093 1.0034466 0.14119444 3.1858986 -0.31675318 -410.27093 0 304500 -410.27093 -410.27093 1.5321204 0.82180936 3.9729534 -0.19840139 -410.27093 0 304600 -410.27093 -410.27093 0.033914805 -3.5324123e-05 0.068958016 0.032821723 -410.27093 0 304700 -410.27093 -410.27093 0.036077359 0.0068152929 0.027995646 0.073421139 -410.27093 0 304800 -410.27093 -410.27093 -0.0038966011 -0.0025521327 -0.0043884029 -0.0047492676 -410.27093 0 304900 -410.27093 -410.27093 1.209699e-05 1.0384842e-05 4.8196896e-05 -2.2290768e-05 -410.27093 0 305000 -410.27093 -410.27093 -1.373792e-08 1.1468474e-07 -1.3212503e-07 -2.3773471e-08 -410.27093 0 305072 -410.27093 -410.27093 -4.4707744e-09 -7.7200867e-09 6.1897535e-09 -1.188199e-08 -410.27093 0 Loop time of 0.957498 on 1 procs for 855 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 = -410.265987082 -410.270934253 -410.270934253 Force two-norm initial, final = 0.888071 1.42905e-11 Force max component initial, final = 0.840954 1.01727e-11 Final line search alpha, max atom move = 1 1.01727e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76647 | 0.76647 | 0.76647 | 0.0 | 80.05 Neigh | 0.032916 | 0.032916 | 0.032916 | 0.0 | 3.44 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 2.50 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.1331 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 305072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305072 -410.34301 -410.34301 -281.19416 15.661669 -9.3509871 -849.89317 -410.34301 0 305100 -410.34658 -410.34658 48.39715 145.7561 -76.271509 75.706861 -410.34658 0 305200 -410.3468 -410.3468 -18.238708 -19.392222 -11.501418 -23.822483 -410.3468 0 305300 -410.3468 -410.3468 -2.6187452 -1.3460183 -2.5389903 -3.9712272 -410.3468 0 305400 -410.3468 -410.3468 -0.26705131 0.92533426 -0.56399159 -1.1624966 -410.3468 0 305500 -410.3468 -410.3468 -0.05367316 0.0051465751 -0.18552259 0.019356538 -410.3468 0 305600 -410.3468 -410.3468 -0.0086432483 -0.0088337715 -0.011593214 -0.0055027598 -410.3468 0 305700 -410.3468 -410.3468 -6.2606585e-05 -0.00038477037 0.00035988057 -0.00016292996 -410.3468 0 305800 -410.3468 -410.3468 9.2101004e-05 0.00018558653 1.4215821e-06 8.9294896e-05 -410.3468 0 305900 -410.3468 -410.3468 -9.9009625e-09 -8.5287765e-10 -1.9611758e-08 -9.2382521e-09 -410.3468 0 305924 -410.3468 -410.3468 1.3661578e-08 2.1566076e-08 7.6228074e-09 1.1795851e-08 -410.3468 0 Loop time of 1.41938 on 1 procs for 852 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 = -410.343010341 -410.346798597 -410.346798597 Force two-norm initial, final = 0.766264 2.241e-11 Force max component initial, final = 0.727289 1.84476e-11 Final line search alpha, max atom move = 1 1.84476e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 79.44 Neigh | 0.075131 | 0.075131 | 0.075131 | 0.0 | 5.29 Comm | 0.068663 | 0.068663 | 0.068663 | 0.0 | 4.84 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1469 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 305924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305924 -410.40233 -410.40233 -227.94699 -59.648591 16.960059 -641.15242 -410.40233 0 306000 -410.4045 -410.4045 6.1643578 13.4994 -16.476036 21.46971 -410.4045 0 306100 -410.40452 -410.40452 6.9618544 11.393785 -0.20668862 9.698467 -410.40452 0 306200 -410.40452 -410.40452 1.860211 -1.1274844 4.4430248 2.2650927 -410.40452 0 306300 -410.40452 -410.40452 0.93603261 2.1304263 0.26286352 0.41480804 -410.40452 0 306400 -410.40452 -410.40452 0.011843331 0.019560601 0.0058231431 0.010146249 -410.40452 0 306469 -410.40452 -410.40452 -3.3499888e-05 6.4866825e-05 -1.0084235e-05 -0.00015528225 -410.40452 0 Loop time of 0.95447 on 1 procs for 545 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 = -410.402327958 -410.404518625 -410.404518625 Force two-norm initial, final = 0.580985 1.46916e-07 Force max component initial, final = 0.548533 1.32867e-07 Final line search alpha, max atom move = 1 1.32867e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79035 | 0.79035 | 0.79035 | 0.0 | 82.81 Neigh | 0.027271 | 0.027271 | 0.027271 | 0.0 | 2.86 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 3.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.06 Other | | 0.1075 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 306469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306469 -410.43749 -410.43749 -143.98357 -131.03268 61.553883 -362.4719 -410.43749 0 306500 -410.43817 -410.43817 10.848607 72.758509 7.4564376 -47.669125 -410.43817 0 306600 -410.43822 -410.43822 5.0509106 3.4110184 5.9417191 5.7999945 -410.43822 0 306700 -410.43822 -410.43822 0.24173724 -1.189463 2.5032312 -0.58855644 -410.43822 0 306800 -410.43823 -410.43823 0.070650541 0.43279631 -0.4020049 0.18116021 -410.43823 0 306900 -410.43823 -410.43823 -0.31678728 -0.43950103 -0.17161409 -0.33924673 -410.43823 0 307000 -410.43823 -410.43823 -0.0053017293 0.0099271499 -0.024749762 -0.0010825761 -410.43823 0 307100 -410.43823 -410.43823 -0.00047561043 0.00010538318 -0.0017429357 0.00021072118 -410.43823 0 307198 -410.43823 -410.43823 -1.7459967e-05 6.9786042e-05 7.8649813e-05 -0.00020081576 -410.43823 0 Loop time of 0.672077 on 1 procs for 729 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 = -410.43748613 -410.438225351 -410.438225351 Force two-norm initial, final = 0.350868 1.94497e-07 Force max component initial, final = 0.310053 1.71785e-07 Final line search alpha, max atom move = 1 1.71785e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53576 | 0.53576 | 0.53576 | 0.0 | 79.72 Neigh | 0.033478 | 0.033478 | 0.033478 | 0.0 | 4.98 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 4.70 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.11 Other | | 0.07038 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 46 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 : 307198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307198 -410.44538 -410.44538 -44.652417 -195.20618 114.61434 -53.36541 -410.44538 0 307200 -410.4454 -410.4454 -6.9849948 -3.0540878 -13.764376 -4.1365209 -410.4454 0 307300 -410.44545 -410.44545 2.4990451 1.6842402 5.7742097 0.038685249 -410.44545 0 307400 -410.44545 -410.44545 1.8812224 -0.080483292 2.212309 3.5118416 -410.44545 0 307500 -410.44545 -410.44545 0.80328479 0.65343072 -0.37510319 2.1315268 -410.44545 0 307600 -410.44545 -410.44545 -0.2065311 -0.26219044 -0.1671702 -0.19023265 -410.44545 0 307700 -410.44545 -410.44545 -0.17006435 -0.35361941 -0.13912796 -0.017445678 -410.44545 0 307800 -410.44545 -410.44545 -0.1142963 -0.095610124 -0.22906848 -0.018210288 -410.44545 0 307900 -410.44545 -410.44545 -0.021611902 -0.027664308 -0.020420901 -0.016750496 -410.44545 0 308000 -410.44545 -410.44545 -4.7928997e-05 -3.8610078e-05 -1.9491154e-05 -8.568576e-05 -410.44545 0 308100 -410.44545 -410.44545 4.9200225e-08 4.726495e-07 5.7068931e-07 -8.9573813e-07 -410.44545 0 308200 -410.44545 -410.44545 -3.4106651e-09 -8.312931e-09 -3.9865754e-10 -1.5204067e-09 -410.44545 0 308221 -410.44545 -410.44545 1.3729415e-09 2.1554135e-09 1.8323302e-09 1.3108066e-10 -410.44545 0 Loop time of 1.30401 on 1 procs for 1023 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 = -410.445376424 -410.445447972 -410.445447972 Force two-norm initial, final = 0.201201 4.27577e-12 Force max component initial, final = 0.166958 1.8437e-12 Final line search alpha, max atom move = 1 1.8437e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 80.81 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 1.25 Comm | 0.057477 | 0.057477 | 0.057477 | 0.0 | 4.41 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.08 Other | | 0.1753 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 308221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308221 -410.4277 -410.4277 46.711533 -249.80345 162.64055 227.29749 -410.4277 0 308300 -410.42801 -410.42801 -3.6303705 -4.0850076 0.64891449 -7.4550185 -410.42801 0 308400 -410.42802 -410.42802 -0.0010611236 0.0072342916 -0.022676299 0.012258636 -410.42802 0 308500 -410.42802 -410.42802 -0.032330654 0.036213302 -0.055439137 -0.077766128 -410.42802 0 308600 -410.42802 -410.42802 -0.004547566 -0.0048320713 -0.0058278289 -0.0029827979 -410.42802 0 308700 -410.42802 -410.42802 -1.0166124e-07 -6.4988075e-07 -5.7807849e-08 4.0270489e-07 -410.42802 0 308711 -410.42802 -410.42802 1.5116227e-07 -1.5660842e-07 4.8459182e-07 1.2550342e-07 -410.42802 0 Loop time of 0.392845 on 1 procs for 490 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 = -410.427702698 -410.428016409 -410.428016409 Force two-norm initial, final = 0.327786 4.91431e-10 Force max component initial, final = 0.213647 4.14409e-10 Final line search alpha, max atom move = 1 4.14409e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 83.11 Neigh | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.33 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 3.34 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.14 Other | | 0.03948 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 308711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308711 -410.39004 -410.39004 113.32981 -291.60229 195.36207 436.22967 -410.39004 0 308800 -410.39106 -410.39106 11.862298 25.162338 1.3301309 9.0944262 -410.39106 0 308900 -410.39106 -410.39106 0.15907155 0.0421942 -0.12929201 0.56431246 -410.39106 0 309000 -410.39106 -410.39106 0.059257698 -0.13517402 0.26922999 0.043717128 -410.39106 0 309100 -410.39106 -410.39106 0.0055687721 0.005219233 0.0100482 0.0014388836 -410.39106 0 309200 -410.39106 -410.39106 0.00057752408 0.0004434442 0.00062335531 0.00066577274 -410.39106 0 309300 -410.39106 -410.39106 7.7111583e-06 -1.5256137e-05 5.7573005e-05 -1.9183393e-05 -410.39106 0 309400 -410.39106 -410.39106 3.1122283e-06 3.9630793e-06 7.275582e-06 -1.9019764e-06 -410.39106 0 309454 -410.39106 -410.39106 -2.5668687e-09 -2.0011489e-09 -4.5761082e-11 -5.6536961e-09 -410.39106 0 Loop time of 0.7165 on 1 procs for 743 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 = -410.390039637 -410.391060581 -410.391060581 Force two-norm initial, final = 0.496387 9.20932e-11 Force max component initial, final = 0.373104 2.73754e-11 Final line search alpha, max atom move = 1 2.73754e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61577 | 0.61577 | 0.61577 | 0.0 | 85.94 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.72 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.81 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.06018 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 309454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309454 -410.34422 -410.34422 164.91501 29.548464 -39.367508 504.56409 -410.34422 0 309500 -410.34545 -410.34545 3.105934 0.97194827 2.1351064 6.2107473 -410.34545 0 309600 -410.34549 -410.34549 0.12863565 0.5695065 1.2589474 -1.442547 -410.34549 0 309700 -410.34549 -410.34549 0.0157285 0.089063236 -0.20191055 0.16003282 -410.34549 0 309800 -410.34549 -410.34549 -0.0019971788 -0.0090083559 0.011833506 -0.0088166861 -410.34549 0 309900 -410.34549 -410.34549 -3.5129486e-07 2.2477028e-05 -2.2452317e-05 -1.0785961e-06 -410.34549 0 310000 -410.34549 -410.34549 4.8435743e-09 4.6192078e-09 3.7173104e-09 6.1942046e-09 -410.34549 0 310015 -410.34549 -410.34549 -3.6597219e-09 -1.9907671e-09 -4.4503236e-09 -4.5380751e-09 -410.34549 0 Loop time of 0.667538 on 1 procs for 561 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 = -410.344216845 -410.345487372 -410.345487372 Force two-norm initial, final = 0.45881 8.43503e-12 Force max component initial, final = 0.431585 3.8813e-12 Final line search alpha, max atom move = 1 3.8813e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53545 | 0.53545 | 0.53545 | 0.0 | 80.21 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 3.25 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 2.27 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.08 Other | | 0.09464 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 310015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310015 -410.28751 -410.28751 169.58701 -299.85176 169.23305 639.37975 -410.28751 0 310100 -410.28958 -410.28958 3.9209423 -3.1740207 -13.365795 28.302643 -410.28958 0 310200 -410.28959 -410.28959 1.2874538 0.28652398 1.7903634 1.7854739 -410.28959 0 310300 -410.28959 -410.28959 1.4346753 1.9779241 -0.50654259 2.8326443 -410.28959 0 310400 -410.28959 -410.28959 0.0049258532 -0.23427738 0.14094928 0.10810566 -410.28959 0 310500 -410.28959 -410.28959 0.00023844852 0.0035166351 -0.0060990264 0.0032977368 -410.28959 0 310600 -410.28959 -410.28959 4.440637e-05 -0.00044076312 0.00010683816 0.00046714408 -410.28959 0 310700 -410.28959 -410.28959 8.7913964e-06 -8.8820727e-07 -5.2901989e-05 8.0164386e-05 -410.28959 0 310800 -410.28959 -410.28959 4.2346746e-08 -1.3135485e-08 1.6345908e-07 -2.3283353e-08 -410.28959 0 310846 -410.28959 -410.28959 4.1041396e-10 -5.0352179e-09 -9.0997553e-10 7.1764353e-09 -410.28959 0 Loop time of 0.629381 on 1 procs for 831 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 = -410.287514168 -410.289590898 -410.289590898 Force two-norm initial, final = 0.650469 8.8381e-12 Force max component initial, final = 0.546968 6.1382e-12 Final line search alpha, max atom move = 1 6.1382e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5203 | 0.5203 | 0.5203 | 0.0 | 82.67 Neigh | 0.026171 | 0.026171 | 0.026171 | 0.0 | 4.16 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 3.34 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.06095 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 65 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 : 310846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310846 -410.227 -410.227 192.96116 -284.97883 169.33477 694.52753 -410.227 0 310900 -410.22931 -410.22931 -2.6524318 -4.5750995 -6.4821375 3.0999416 -410.22931 0 311000 -410.22935 -410.22935 -1.1554436 1.2915279 -6.5509337 1.7930752 -410.22935 0 311100 -410.22935 -410.22935 -0.39454758 -0.27738012 0.064986127 -0.97124876 -410.22935 0 311200 -410.22935 -410.22935 -0.0021093336 -0.0022662754 -0.0023893424 -0.001672383 -410.22935 0 311300 -410.22935 -410.22935 -3.5179531e-06 -3.6834813e-05 2.7691643e-05 -1.4106894e-06 -410.22935 0 311400 -410.22935 -410.22935 1.3418212e-07 1.2779898e-07 1.8190705e-07 9.2840323e-08 -410.22935 0 311500 -410.22935 -410.22935 7.1185661e-09 4.0459264e-10 9.1815705e-09 1.1769535e-08 -410.22935 0 311533 -410.22935 -410.22935 -4.176582e-09 -5.4385087e-09 -6.5419064e-09 -5.4933097e-10 -410.22935 0 Loop time of 0.626138 on 1 procs for 687 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 = -410.226998429 -410.229349839 -410.229349839 Force two-norm initial, final = 0.689986 1.28022e-11 Force max component initial, final = 0.594219 5.59734e-12 Final line search alpha, max atom move = 1 5.59734e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53691 | 0.53691 | 0.53691 | 0.0 | 85.75 Neigh | 0.018905 | 0.018905 | 0.018905 | 0.0 | 3.02 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 2.83 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.05185 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 311533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311533 -410.16834 -410.16834 210.53812 -229.51683 159.286 701.84519 -410.16834 0 311600 -410.17058 -410.17058 16.91766 33.647835 9.3744149 7.7307308 -410.17058 0 311700 -410.17062 -410.17062 0.44859513 1.6414749 0.2480687 -0.54375821 -410.17062 0 311800 -410.17062 -410.17062 0.4149969 0.45937268 0.55986943 0.22574859 -410.17062 0 311900 -410.17062 -410.17062 0.048858339 -0.54809072 -0.07476857 0.76943431 -410.17062 0 312000 -410.17062 -410.17062 0.00012843765 -0.0082067073 0.0040710377 0.0045209825 -410.17062 0 312100 -410.17062 -410.17062 -0.00044625388 0.00077236887 -0.00090506398 -0.0012060665 -410.17062 0 312157 -410.17062 -410.17062 -3.0355867e-06 7.5077684e-06 -3.8873592e-05 2.2259063e-05 -410.17062 0 Loop time of 0.611059 on 1 procs for 624 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 = -410.168339545 -410.170616723 -410.170616723 Force two-norm initial, final = 0.677269 3.94657e-08 Force max component initial, final = 0.600568 3.32671e-08 Final line search alpha, max atom move = 1 3.32671e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50775 | 0.50775 | 0.50775 | 0.0 | 83.09 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 3.87 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.75 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.012879 | 0.012879 | 0.012879 | 0.0 | 2.11 Other | | 0.04984 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 312157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312157 -410.11609 -410.11609 222.19372 -139.59766 142.30188 663.87693 -410.11609 0 312200 -410.11795 -410.11795 69.642161 144.85774 95.622139 -31.553394 -410.11795 0 312300 -410.11802 -410.11802 2.6805194 3.8667648 0.8303908 3.3444027 -410.11802 0 312400 -410.11802 -410.11802 -0.20186145 0.26530131 1.2656992 -2.1365848 -410.11802 0 312500 -410.11802 -410.11802 0.022878171 -0.16596496 -0.51965347 0.75425295 -410.11802 0 312600 -410.11802 -410.11802 0.055943204 0.47561096 0.024201446 -0.3319828 -410.11802 0 312656 -410.11802 -410.11802 0.01055931 0.0090183645 -0.01736202 0.040021586 -410.11802 0 Loop time of 0.545509 on 1 procs for 499 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 = -410.116090375 -410.118023962 -410.118023962 Force two-norm initial, final = 0.621243 4.59208e-05 Force max component initial, final = 0.568171 3.42489e-05 Final line search alpha, max atom move = 1 3.42489e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44287 | 0.44287 | 0.44287 | 0.0 | 81.18 Neigh | 0.022684 | 0.022684 | 0.022684 | 0.0 | 4.16 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 4.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.05376 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 312656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312656 -410.07334 -410.07334 217.01679 -48.728922 118.84954 580.92974 -410.07334 0 312700 -410.07472 -410.07472 -47.503461 -62.196376 -19.32048 -60.993528 -410.07472 0 312800 -410.07475 -410.07475 0.12465101 -1.9388618 1.1777134 1.1351014 -410.07475 0 312900 -410.07475 -410.07475 0.15551341 0.87146484 0.29614171 -0.70106633 -410.07475 0 313000 -410.07475 -410.07475 0.16633178 0.46105501 -0.76176186 0.79970219 -410.07475 0 313100 -410.07475 -410.07475 -0.018946208 -0.021905496 -0.016471249 -0.018461877 -410.07475 0 313200 -410.07475 -410.07475 -0.00045891505 -0.00098611574 -0.00020502185 -0.00018560756 -410.07475 0 313300 -410.07475 -410.07475 -1.5716939e-08 2.3674553e-08 2.012409e-07 -2.7206627e-07 -410.07475 0 313385 -410.07475 -410.07475 -6.9256915e-08 -6.1905334e-08 -6.4712666e-08 -8.1152745e-08 -410.07475 0 Loop time of 0.673044 on 1 procs for 729 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 = -410.073335711 -410.07475259 -410.07475259 Force two-norm initial, final = 0.532548 1.12819e-10 Force max component initial, final = 0.497269 6.94622e-11 Final line search alpha, max atom move = 1 6.94622e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 77.07 Neigh | 0.048155 | 0.048155 | 0.048155 | 0.0 | 7.15 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.08615 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 313385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313385 -410.04179 -410.04179 184.94403 6.1503123 88.863586 459.81819 -410.04179 0 313400 -410.04251 -410.04251 8.5156208 5.4595125 52.02743 -31.940081 -410.04251 0 313500 -410.04263 -410.04263 -1.112927 -1.5904254 -0.62481053 -1.1235451 -410.04263 0 313600 -410.04263 -410.04263 -0.021628204 0.020581631 -0.0019440229 -0.08352222 -410.04263 0 313700 -410.04263 -410.04263 7.2144496e-05 -0.0015451084 0.0019224753 -0.0001609334 -410.04263 0 313800 -410.04263 -410.04263 -1.8459674e-06 -1.8223583e-06 -1.9222424e-06 -1.7933014e-06 -410.04263 0 313879 -410.04263 -410.04263 1.3001681e-08 1.8708127e-08 7.1784013e-09 1.3118514e-08 -410.04263 0 Loop time of 0.388613 on 1 procs for 494 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 = -410.041787298 -410.042632879 -410.042632879 Force two-norm initial, final = 0.417949 2.19189e-11 Force max component initial, final = 0.393667 1.60194e-11 Final line search alpha, max atom move = 1 1.60194e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32462 | 0.32462 | 0.32462 | 0.0 | 83.53 Neigh | 0.013253 | 0.013253 | 0.013253 | 0.0 | 3.41 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 3.27 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03747 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 313879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313879 -410.02212 -410.02212 129.46599 17.923039 55.162614 315.31232 -410.02212 0 313900 -410.02244 -410.02244 17.811144 8.9068371 27.915343 16.611253 -410.02244 0 314000 -410.02249 -410.02249 -0.23188043 0.30301954 0.90738984 -1.9060507 -410.02249 0 314100 -410.02249 -410.02249 0.0012634601 0.033763031 -0.026492978 -0.0034796734 -410.02249 0 314200 -410.02249 -410.02249 0.00028925847 0.00025509315 0.00025858248 0.00035409978 -410.02249 0 314300 -410.02249 -410.02249 -4.4075039e-07 -3.570573e-07 -3.689707e-07 -5.9622316e-07 -410.02249 0 314400 -410.02249 -410.02249 2.0396268e-08 -5.3100654e-08 1.0081539e-08 1.0420792e-07 -410.02249 0 314500 -410.02249 -410.02249 1.2145305e-07 6.7188015e-08 1.6412439e-07 1.3304675e-07 -410.02249 0 314518 -410.02249 -410.02249 2.5873186e-08 -2.160024e-08 5.0963139e-08 4.8256658e-08 -410.02249 0 Loop time of 0.756245 on 1 procs for 639 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 = -410.022123543 -410.022486302 -410.022486302 Force two-norm initial, final = 0.284372 6.43835e-11 Force max component initial, final = 0.26999 4.3643e-11 Final line search alpha, max atom move = 1 4.3643e-11 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6508 | 0.6508 | 0.6508 | 0.0 | 86.06 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 2.36 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.07037 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 314518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314518 -410.01452 -410.01452 68.80539 19.967129 22.653521 163.79552 -410.01452 0 314600 -410.0146 -410.0146 -0.45234603 -0.5570122 -0.68748859 -0.11253732 -410.0146 0 314700 -410.0146 -410.0146 -0.025598794 -0.044194224 -0.020910291 -0.011691866 -410.0146 0 314762 -410.0146 -410.0146 -0.00062987401 -0.0012695365 0.0014003236 -0.0020204092 -410.0146 0 Loop time of 0.18316 on 1 procs for 244 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 = -410.014519412 -410.014596969 -410.014596969 Force two-norm initial, final = 0.145853 2.69432e-06 Force max component initial, final = 0.140267 1.73016e-06 Final line search alpha, max atom move = 1 1.73016e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14978 | 0.14978 | 0.14978 | 0.0 | 81.77 Neigh | 0.010356 | 0.010356 | 0.010356 | 0.0 | 5.65 Comm | 0.0061646 | 0.0061646 | 0.0061646 | 0.0 | 3.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.12 Other | | 0.01661 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 314762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314762 -410.0189 -410.0189 9.5934793 25.956427 -7.4744654 10.298476 -410.0189 0 314800 -410.01892 -410.01892 -0.5915115 -0.069828555 -0.23916965 -1.4655363 -410.01892 0 314900 -410.01892 -410.01892 -0.67607309 -0.4141091 -0.62947182 -0.98463837 -410.01892 0 315000 -410.01892 -410.01892 -0.53567609 -0.41326079 -0.6665688 -0.52719869 -410.01892 0 315100 -410.01892 -410.01892 -0.085773392 -0.12328074 -0.01596486 -0.11807458 -410.01892 0 315200 -410.01892 -410.01892 0.0010028914 0.00043590024 0.00051651557 0.0020562584 -410.01892 0 315300 -410.01892 -410.01892 -2.2220827e-07 -4.3394839e-08 -7.7399654e-07 1.5076658e-07 -410.01892 0 315393 -410.01892 -410.01892 6.6534015e-09 6.2805273e-09 5.2112886e-10 1.3158548e-08 -410.01892 0 Loop time of 0.558426 on 1 procs for 631 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 = -410.018896204 -410.018918366 -410.018918366 Force two-norm initial, final = 0.0336314 1.79192e-11 Force max component initial, final = 0.022229 1.12689e-11 Final line search alpha, max atom move = 1 1.12689e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49196 | 0.49196 | 0.49196 | 0.0 | 88.10 Neigh | 0.0029802 | 0.0029802 | 0.0029802 | 0.0 | 0.53 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 2.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.04749 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 315393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315393 -410.03491 -410.03491 -56.794759 16.841815 -37.99471 -149.23138 -410.03491 0 315400 -410.03508 -410.03508 -6.1680941 -11.756931 -4.2402701 -2.507081 -410.03508 0 315500 -410.03512 -410.03512 -0.27992813 0.40365973 -1.7890979 0.54565375 -410.03512 0 315600 -410.03512 -410.03512 -0.1268289 0.14884995 -0.43308799 -0.096248654 -410.03512 0 315700 -410.03512 -410.03512 -0.10151365 -0.13669234 -0.089484027 -0.078364586 -410.03512 0 315800 -410.03512 -410.03512 0.00077048474 0.00085214197 0.0023479812 -0.0008886689 -410.03512 0 315900 -410.03512 -410.03512 9.2292526e-08 6.8392776e-07 -5.9337859e-07 1.8632841e-07 -410.03512 0 315998 -410.03512 -410.03512 3.7163674e-08 3.7583193e-08 4.6622662e-08 2.7285168e-08 -410.03512 0 Loop time of 0.938745 on 1 procs for 605 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034910957 -410.03511538 -410.03511538 Force two-norm initial, final = 0.147265 5.77794e-11 Force max component initial, final = 0.127802 3.9926e-11 Final line search alpha, max atom move = 1 3.9926e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77809 | 0.77809 | 0.77809 | 0.0 | 82.89 Neigh | 0.012507 | 0.012507 | 0.012507 | 0.0 | 1.33 Comm | 0.030655 | 0.030655 | 0.030655 | 0.0 | 3.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.1167 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 315998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315998 -410.0621 -410.0621 -120.26438 14.077728 -67.849882 -307.02098 -410.0621 0 316000 -410.06213 -410.06213 -37.441754 -85.935972 -67.771994 41.382705 -410.06213 0 316100 -410.06271 -410.06271 -9.2833 -7.3625103 -8.5168936 -11.970496 -410.06271 0 316200 -410.06271 -410.06271 0.42179855 2.2430337 1.8357907 -2.8134288 -410.06271 0 316300 -410.06271 -410.06271 0.0085036788 -0.2527762 0.066043639 0.21224359 -410.06271 0 316400 -410.06271 -410.06271 0.050226412 0.1129889 -0.040013477 0.077703812 -410.06271 0 316500 -410.06271 -410.06271 -0.0012532099 -0.012665347 0.025625637 -0.016719919 -410.06271 0 316600 -410.06271 -410.06271 -0.0005062693 0.010945156 0.00095396264 -0.013417927 -410.06271 0 316700 -410.06271 -410.06271 -0.0039567095 -0.0040832913 -0.0026351224 -0.0051517147 -410.06271 0 316787 -410.06271 -410.06271 2.7391825e-06 3.1820737e-05 1.0172167e-05 -3.3775356e-05 -410.06271 0 Loop time of 0.885291 on 1 procs for 789 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 = -410.06210071 -410.06271035 -410.06271035 Force two-norm initial, final = 0.289145 4.11022e-08 Force max component initial, final = 0.26292 2.89242e-08 Final line search alpha, max atom move = 1 2.89242e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74116 | 0.74116 | 0.74116 | 0.0 | 83.72 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 2.42 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 3.70 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.089 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 316787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316787 -410.09984 -410.09984 -162.73538 51.672447 -93.31047 -446.56813 -410.09984 0 316800 -410.10083 -410.10083 7.1567614 22.262802 -18.571069 17.778551 -410.10083 0 316900 -410.10099 -410.10099 3.919254 15.159064 5.6375194 -9.0388215 -410.10099 0 317000 -410.10099 -410.10099 1.7121733 4.0428577 1.4719801 -0.37831776 -410.10099 0 317100 -410.10099 -410.10099 0.098057976 0.46254532 0.010228969 -0.17860036 -410.10099 0 317200 -410.10099 -410.10099 -0.0020246224 0.015270333 0.025574651 -0.046918851 -410.10099 0 317300 -410.10099 -410.10099 -3.0487945e-05 -5.6988267e-05 -5.0148077e-05 1.5672508e-05 -410.10099 0 317400 -410.10099 -410.10099 -2.2378742e-07 -3.0728935e-07 -3.5347141e-07 -1.0601515e-08 -410.10099 0 317472 -410.10099 -410.10099 -1.3261242e-09 -9.4620725e-10 -7.510752e-10 -2.28109e-09 -410.10099 0 Loop time of 0.825966 on 1 procs for 685 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 = -410.099844221 -410.100990788 -410.100990788 Force two-norm initial, final = 0.417006 3.65534e-12 Force max component initial, final = 0.382381 1.95331e-12 Final line search alpha, max atom move = 1 1.95331e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66206 | 0.66206 | 0.66206 | 0.0 | 80.16 Neigh | 0.020354 | 0.020354 | 0.020354 | 0.0 | 2.46 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 4.09 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.08 Other | | 0.109 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 317472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317472 -410.14688 -410.14688 -181.87381 121.7011 -112.85729 -554.46524 -410.14688 0 317500 -410.14842 -410.14842 8.4566161 105.7773 -1.7616434 -78.645805 -410.14842 0 317600 -410.14856 -410.14856 -1.1895718 10.973766 -24.892133 10.349651 -410.14856 0 317700 -410.14856 -410.14856 0.82227236 0.15376765 1.0629229 1.2501265 -410.14856 0 317800 -410.14856 -410.14856 -0.0027297295 0.010288289 -0.0011648978 -0.017312579 -410.14856 0 317900 -410.14856 -410.14856 -2.6148198e-06 3.9259452e-05 -2.3212552e-05 -2.3891359e-05 -410.14856 0 318000 -410.14856 -410.14856 -6.566979e-08 -9.1113168e-08 -1.5139186e-08 -9.0757016e-08 -410.14856 0 318100 -410.14856 -410.14856 -3.099185e-09 5.5613933e-09 -2.3838766e-08 8.9798178e-09 -410.14856 0 318128 -410.14856 -410.14856 -2.6572061e-09 2.8158369e-10 -1.9592022e-09 -6.2939997e-09 -410.14856 0 Loop time of 0.522062 on 1 procs for 656 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 = -410.146875867 -410.148561177 -410.148561177 Force two-norm initial, final = 0.522247 6.5641e-12 Force max component initial, final = 0.474701 5.38903e-12 Final line search alpha, max atom move = 1 5.38903e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42143 | 0.42143 | 0.42143 | 0.0 | 80.72 Neigh | 0.033662 | 0.033662 | 0.033662 | 0.0 | 6.45 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 3.39 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.12 Other | | 0.0485 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 318128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318128 -410.20082 -410.20082 -187.65492 189.937 -128.55379 -624.34798 -410.20082 0 318200 -410.2029 -410.2029 -6.7095969 -7.7445496 6.4509061 -18.835147 -410.2029 0 318300 -410.20292 -410.20292 0.12479108 0.2810899 -0.1830336 0.27631694 -410.20292 0 318400 -410.20292 -410.20292 -0.060607067 0.39583582 -0.10186142 -0.4757956 -410.20292 0 318500 -410.20292 -410.20292 -0.0011826566 -0.005029629 0.005987918 -0.0045062588 -410.20292 0 318600 -410.20292 -410.20292 0.00021186752 -0.00017478227 0.00062005251 0.00019033234 -410.20292 0 318700 -410.20292 -410.20292 1.6719188e-07 2.135548e-07 1.3328078e-07 1.5474005e-07 -410.20292 0 318783 -410.20292 -410.20292 -1.1462233e-07 -2.2443651e-07 -5.0650585e-08 -6.877989e-08 -410.20292 0 Loop time of 0.794544 on 1 procs for 655 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 = -410.200818521 -410.202922189 -410.202922189 Force two-norm initial, final = 0.597556 2.07046e-10 Force max component initial, final = 0.534443 1.92051e-10 Final line search alpha, max atom move = 1 1.92051e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67947 | 0.67947 | 0.67947 | 0.0 | 85.52 Neigh | 0.020207 | 0.020207 | 0.020207 | 0.0 | 2.54 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 2.19 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.08 Other | | 0.07675 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 318783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318783 -410.2579 -410.2579 -187.13596 232.27809 -141.66796 -652.01801 -410.2579 0 318800 -410.25995 -410.25995 55.277422 74.752537 101.22978 -10.150051 -410.25995 0 318900 -410.26018 -410.26018 2.1469775 3.9821573 1.1098615 1.3489138 -410.26018 0 319000 -410.26018 -410.26018 0.22572565 0.82384912 -0.25046356 0.10379139 -410.26018 0 319100 -410.26018 -410.26018 0.2575319 0.84789041 -0.12913871 0.053843997 -410.26018 0 319200 -410.26018 -410.26018 -0.20323284 -0.19132278 -0.12329612 -0.29507963 -410.26018 0 319300 -410.26018 -410.26018 -0.24857747 -0.24102872 -0.28478174 -0.21992194 -410.26018 0 319400 -410.26018 -410.26018 -0.12121613 -0.11397752 -0.05619435 -0.19347654 -410.26018 0 319500 -410.26018 -410.26018 -0.00073121597 0.02423581 0.00060121835 -0.027030676 -410.26018 0 319600 -410.26018 -410.26018 3.6592417e-05 0.00035428803 -1.3603819e-05 -0.00023090696 -410.26018 0 319700 -410.26018 -410.26018 4.7138857e-06 3.7059874e-06 3.9858866e-06 6.4497829e-06 -410.26018 0 319800 -410.26018 -410.26018 -5.8986085e-09 -4.7695325e-08 6.551265e-09 2.3448235e-08 -410.26018 0 319822 -410.26018 -410.26018 7.1581401e-10 9.0723933e-10 -1.0671224e-09 2.3073251e-09 -410.26018 0 Loop time of 1.39333 on 1 procs for 1039 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 = -410.257904532 -410.260183835 -410.260183835 Force two-norm initial, final = 0.632707 6.8453e-12 Force max component initial, final = 0.558035 1.97505e-12 Final line search alpha, max atom move = 1 1.97505e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 81.89 Neigh | 0.052594 | 0.052594 | 0.052594 | 0.0 | 3.77 Comm | 0.040012 | 0.040012 | 0.040012 | 0.0 | 2.87 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.07 Other | | 0.1585 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 319822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319822 -410.31292 -410.31292 -174.37436 251.32784 -149.40197 -625.04896 -410.31292 0 319900 -410.31498 -410.31498 -1.4675898 -0.85020114 -3.5258923 -0.02667583 -410.31498 0 320000 -410.315 -410.315 0.25896664 -0.060607404 0.22581355 0.61169377 -410.315 0 320100 -410.315 -410.315 -0.10404126 0.0097306752 0.48878793 -0.81064238 -410.315 0 320200 -410.315 -410.315 -0.28193797 0.42735596 -0.81845662 -0.45471325 -410.315 0 320300 -410.315 -410.315 -0.0034038767 -0.010279612 -0.0019479227 0.0020159042 -410.315 0 320400 -410.315 -410.315 -0.008277027 -0.040838394 0.01474546 0.0012618534 -410.315 0 320500 -410.315 -410.315 -0.0022238773 -0.0039403874 -0.00051492227 -0.0022163221 -410.315 0 320600 -410.315 -410.315 3.1089415e-08 2.466152e-08 2.0204119e-07 -1.3343447e-07 -410.315 0 320700 -410.315 -410.315 2.9643781e-08 1.4165665e-08 5.6388903e-08 1.8376775e-08 -410.315 0 320772 -410.315 -410.315 4.001007e-12 1.4052261e-08 -2.859882e-09 -1.1180376e-08 -410.315 0 Loop time of 1.36673 on 1 procs for 950 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 = -410.312922289 -410.314997456 -410.314997456 Force two-norm initial, final = 0.615987 1.67697e-11 Force max component initial, final = 0.534863 1.20197e-11 Final line search alpha, max atom move = 1 1.20197e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 86.69 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 1.59 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 1.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.07 Other | | 0.1341 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 56 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 : 320772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320772 -410.35927 -410.35927 -137.92937 254.59312 -144.77578 -523.60544 -410.35927 0 320800 -410.36062 -410.36062 -10.282748 -28.976764 -8.8430738 6.9715948 -410.36062 0 320900 -410.36071 -410.36071 -0.68623679 0.83361291 1.6787678 -4.5710911 -410.36071 0 321000 -410.36071 -410.36071 -0.18662119 -1.384965 1.3609637 -0.53586226 -410.36071 0 321100 -410.36071 -410.36071 1.0664602 0.46380267 1.2607774 1.4748004 -410.36071 0 321200 -410.36071 -410.36071 -0.16170355 -0.21648445 -0.079598295 -0.1890279 -410.36071 0 321300 -410.36071 -410.36071 0.0009188851 -0.00092605695 -0.0015854415 0.0052681537 -410.36071 0 321400 -410.36071 -410.36071 5.6376706e-06 3.795385e-05 -1.8508817e-05 -2.5320212e-06 -410.36071 0 321500 -410.36071 -410.36071 1.7114471e-08 4.4368269e-08 -3.3100283e-08 4.0075426e-08 -410.36071 0 321581 -410.36071 -410.36071 5.7612468e-09 2.710041e-09 -4.3595522e-09 1.8933251e-08 -410.36071 0 Loop time of 0.868667 on 1 procs for 809 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 = -410.35926774 -410.360706493 -410.360706493 Force two-norm initial, final = 0.533137 2.11497e-11 Force max component initial, final = 0.447987 1.62015e-11 Final line search alpha, max atom move = 1 1.62015e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70277 | 0.70277 | 0.70277 | 0.0 | 80.90 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.29 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 4.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.1082 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 321581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321581 -410.38944 -410.38944 -73.694443 239.82512 -125.08754 -335.8209 -410.38944 0 321600 -410.38996 -410.38996 -17.450549 39.351368 -51.723072 -39.979943 -410.38996 0 321700 -410.39004 -410.39004 0.36234258 -1.4690311 -2.7543514 5.3104103 -410.39004 0 321800 -410.39004 -410.39004 0.10020018 -0.031266295 0.34968233 -0.017815489 -410.39004 0 321900 -410.39004 -410.39004 -0.0011284815 -0.0026818366 -0.00074653725 4.2929254e-05 -410.39004 0 322000 -410.39004 -410.39004 0.00011379169 9.8539512e-05 0.00011617522 0.00012666034 -410.39004 0 322100 -410.39004 -410.39004 -4.4810715e-07 -3.0049964e-07 -6.8788941e-07 -3.559324e-07 -410.39004 0 322121 -410.39004 -410.39004 -3.257272e-10 4.1545823e-09 -1.5874167e-09 -3.5443473e-09 -410.39004 0 Loop time of 0.478124 on 1 procs for 540 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389442234 -410.390037077 -410.390037077 Force two-norm initial, final = 0.379796 1.11107e-11 Force max component initial, final = 0.287288 3.5531e-12 Final line search alpha, max atom move = 1 3.5531e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38038 | 0.38038 | 0.38038 | 0.0 | 79.56 Neigh | 0.021459 | 0.021459 | 0.021459 | 0.0 | 4.49 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 3.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.06088 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 52 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 : 322121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322121 -410.39673 -410.39673 11.924095 201.33575 -93.962658 -71.600809 -410.39673 0 322200 -410.3968 -410.3968 -0.03871887 -1.8568156 0.11170798 1.628951 -410.3968 0 322300 -410.3968 -410.3968 -0.2015458 -0.18752292 -0.021269075 -0.39584542 -410.3968 0 322400 -410.3968 -410.3968 -0.12262069 -0.043767898 -0.19370657 -0.13038761 -410.3968 0 322500 -410.3968 -410.3968 0.020868274 -0.11590559 0.030781259 0.14772915 -410.3968 0 322600 -410.3968 -410.3968 0.00012944297 -0.00018426917 -0.00012636677 0.00069896485 -410.3968 0 322700 -410.3968 -410.3968 -1.1345328e-06 -2.1741001e-06 -9.3069647e-06 8.0774665e-06 -410.3968 0 322800 -410.3968 -410.3968 -1.3556039e-06 -1.5078612e-06 -1.078073e-06 -1.4808775e-06 -410.3968 0 322900 -410.3968 -410.3968 -6.7954856e-09 -1.4980187e-08 -3.3348942e-09 -2.071376e-09 -410.3968 0 323000 -410.3968 -410.3968 -8.4336201e-09 -1.3081888e-09 -6.0859891e-09 -1.7906683e-08 -410.3968 0 323007 -410.3968 -410.3968 3.5473746e-10 4.1626334e-09 -1.4663324e-09 -1.6320887e-09 -410.3968 0 Loop time of 0.750225 on 1 procs for 886 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 = -410.396727848 -410.396796601 -410.396796601 Force two-norm initial, final = 0.201466 5.12403e-12 Force max component initial, final = 0.172227 3.56027e-12 Final line search alpha, max atom move = 1 3.56027e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66064 | 0.66064 | 0.66064 | 0.0 | 88.06 Neigh | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.38 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.80 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.11 Other | | 0.06465 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 323007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323007 -410.3776 -410.3776 104.55275 137.42038 -59.101582 235.33946 -410.3776 0 323100 -410.37797 -410.37797 3.7640246 5.467626 -0.99866884 6.8231168 -410.37797 0 323200 -410.37797 -410.37797 0.4386326 0.87238782 1.0254766 -0.58196666 -410.37797 0 323300 -410.37797 -410.37797 0.24804738 0.47945626 0.39010129 -0.1254154 -410.37797 0 323400 -410.37797 -410.37797 0.0078139314 0.024683093 -0.0076542927 0.0064129941 -410.37797 0 323500 -410.37797 -410.37797 1.8499694e-06 3.2444832e-06 2.809806e-06 -5.0438104e-07 -410.37797 0 323600 -410.37797 -410.37797 1.3930361e-08 1.1302632e-07 6.5730139e-08 -1.3696537e-07 -410.37797 0 323635 -410.37797 -410.37797 -1.9304046e-12 2.771915e-09 -1.851039e-09 -9.2666721e-10 -410.37797 0 Loop time of 0.556271 on 1 procs for 628 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 = -410.377604615 -410.377970301 -410.377970301 Force two-norm initial, final = 0.251377 8.49416e-12 Force max component initial, final = 0.201316 2.37124e-12 Final line search alpha, max atom move = 1 2.37124e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46873 | 0.46873 | 0.46873 | 0.0 | 84.26 Neigh | 0.011265 | 0.011265 | 0.011265 | 0.0 | 2.03 Comm | 0.015549 | 0.015549 | 0.015549 | 0.0 | 2.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.11 Other | | 0.06002 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 323635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323635 -410.33332 -410.33332 186.95656 53.713946 -28.428634 535.58438 -410.33332 0 323700 -410.33482 -410.33482 -4.2726072 -17.474666 5.3566002 -0.69975575 -410.33482 0 323800 -410.33485 -410.33485 -0.32253477 -0.92712621 0.089558238 -0.13003634 -410.33485 0 323900 -410.33485 -410.33485 -0.36342479 -0.11870848 -0.82273025 -0.14883565 -410.33485 0 324000 -410.33485 -410.33485 -0.35384952 -0.35353049 -0.38639291 -0.32162515 -410.33485 0 324100 -410.33485 -410.33485 0.0011817554 0.0011759709 0.0011974882 0.0011718072 -410.33485 0 324200 -410.33485 -410.33485 1.4828936e-07 -3.0538351e-06 -3.107966e-06 6.6066691e-06 -410.33485 0 324300 -410.33485 -410.33485 -7.9714182e-08 -2.6800993e-08 -1.1506619e-08 -2.0083493e-07 -410.33485 0 324374 -410.33485 -410.33485 -2.1699241e-08 -1.3737223e-08 -2.3404811e-08 -2.7955688e-08 -410.33485 0 Loop time of 1.13531 on 1 procs for 739 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 = -410.333322606 -410.334848941 -410.334848941 Force two-norm initial, final = 0.488863 3.75963e-11 Force max component initial, final = 0.458191 2.39137e-11 Final line search alpha, max atom move = 1 2.39137e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97648 | 0.97648 | 0.97648 | 0.0 | 86.01 Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 3.34 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 1.79 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.0996 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 324374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324374 -410.26922 -410.26922 243.32097 -40.989806 -7.7037782 778.6565 -410.26922 0 324400 -410.27201 -410.27201 2.6059393 7.3945084 -8.6738946 9.0972041 -410.27201 0 324500 -410.27225 -410.27225 3.6414987 23.762319 -4.0956946 -8.7421288 -410.27225 0 324600 -410.27225 -410.27225 -0.018891569 -0.077876398 -0.077254222 0.098455913 -410.27225 0 324700 -410.27225 -410.27225 0.003825587 -0.0022287981 -0.0037273114 0.017432871 -410.27225 0 324800 -410.27225 -410.27225 5.9287749e-07 7.7797911e-06 7.2016238e-06 -1.3202782e-05 -410.27225 0 324900 -410.27225 -410.27225 2.9400879e-08 5.9213926e-08 1.8803019e-07 -1.5904148e-07 -410.27225 0 324932 -410.27225 -410.27225 9.7808881e-08 4.4684307e-08 5.0592445e-08 1.9814989e-07 -410.27225 0 Loop time of 0.714074 on 1 procs for 558 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 = -410.269223335 -410.272254504 -410.272254504 Force two-norm initial, final = 0.706045 1.80094e-10 Force max component initial, final = 0.666234 1.69514e-10 Final line search alpha, max atom move = 1 1.69514e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58286 | 0.58286 | 0.58286 | 0.0 | 81.63 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.04 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 2.45 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.016164 | 0.016164 | 0.016164 | 0.0 | 2.26 Other | | 0.07573 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 324932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324932 -410.19227 -410.19227 267.90587 -134.96335 1.8465675 936.83439 -410.19227 0 325000 -410.19647 -410.19647 -3.2509706 1.0962361 -12.504784 1.6556363 -410.19647 0 325100 -410.1965 -410.1965 1.6152607 -0.1261327 1.9306432 3.0412716 -410.1965 0 325200 -410.1965 -410.1965 -0.0067084647 -0.016853566 -0.037502387 0.034230559 -410.1965 0 325300 -410.1965 -410.1965 -0.040612601 -0.038884041 -0.042020214 -0.040933547 -410.1965 0 325400 -410.1965 -410.1965 1.6442492e-07 5.2829666e-08 2.8158733e-07 1.5885775e-07 -410.1965 0 325459 -410.1965 -410.1965 -1.269631e-07 -3.5909286e-07 -5.1512377e-08 2.9715946e-08 -410.1965 0 Loop time of 0.443881 on 1 procs for 527 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 = -410.192268502 -410.196504204 -410.196504204 Force two-norm initial, final = 0.855854 3.19961e-10 Force max component initial, final = 0.801724 3.07436e-10 Final line search alpha, max atom move = 1 3.07436e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35454 | 0.35454 | 0.35454 | 0.0 | 79.87 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 7.24 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 3.42 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04143 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 67 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 : 325459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325459 -410.10899 -410.10899 273.9477 -205.25601 7.1501987 1019.9489 -410.10899 0 325500 -410.11365 -410.11365 24.130044 17.410068 27.926893 27.05317 -410.11365 0 325600 -410.11386 -410.11386 -0.12096885 -0.73157149 -0.43743222 0.80609715 -410.11386 0 325700 -410.11386 -410.11386 0.22525884 -0.64673921 -0.45256852 1.7750842 -410.11386 0 325800 -410.11386 -410.11386 -0.011464698 -0.030425901 0.010846028 -0.014814221 -410.11386 0 325900 -410.11386 -410.11386 5.3032122e-05 7.5926689e-05 8.0795363e-05 2.3743134e-06 -410.11386 0 325974 -410.11386 -410.11386 7.3571872e-07 1.6332906e-06 -7.978609e-07 1.3717265e-06 -410.11386 0 Loop time of 0.508689 on 1 procs for 515 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 = -410.108993716 -410.11386058 -410.11386058 Force two-norm initial, final = 0.93926 1.96185e-09 Force max component initial, final = 0.873032 1.39868e-09 Final line search alpha, max atom move = 1 1.39868e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41494 | 0.41494 | 0.41494 | 0.0 | 81.57 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 5.08 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.05305 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 65 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 : 325974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325974 -410.02518 -410.02518 279.59315 -228.8254 16.528614 1051.0762 -410.02518 0 326000 -410.02989 -410.02989 -13.842184 0.16023169 -50.745874 9.0590893 -410.02989 0 326100 -410.03015 -410.03015 -2.1778805 -0.822216 0.69859283 -6.4100185 -410.03015 0 326200 -410.03015 -410.03015 -0.22302604 -0.60637663 -0.085222858 0.02252137 -410.03015 0 326300 -410.03015 -410.03015 -0.0057930135 0.0087027015 -0.055728156 0.029646414 -410.03015 0 326400 -410.03015 -410.03015 -1.1510955e-05 -9.6687304e-06 -9.6394454e-06 -1.5224689e-05 -410.03015 0 326447 -410.03015 -410.03015 3.6891466e-08 6.4155394e-07 3.5809909e-07 -8.8897863e-07 -410.03015 0 Loop time of 0.393148 on 1 procs for 473 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 = -410.02517501 -410.030154621 -410.030154621 Force two-norm initial, final = 0.969254 2.58447e-09 Force max component initial, final = 0.899871 7.60935e-10 Final line search alpha, max atom move = 1 7.60935e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32002 | 0.32002 | 0.32002 | 0.0 | 81.40 Neigh | 0.021899 | 0.021899 | 0.021899 | 0.0 | 5.57 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 3.37 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.12 Other | | 0.03739 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 52 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 : 326447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326447 -409.94601 -409.94601 287.50769 -205.39675 29.016912 1038.9029 -409.94601 0 326500 -409.95051 -409.95051 38.005445 88.295932 82.4617 -56.741297 -409.95051 0 326600 -409.95068 -409.95068 0.97050669 0.90555336 1.069183 0.93678374 -409.95068 0 326700 -409.95068 -409.95068 0.24046018 0.011346364 0.27870563 0.43132853 -409.95068 0 326800 -409.95068 -409.95068 0.26427871 0.509628 0.82618897 -0.54298085 -409.95068 0 326900 -409.95068 -409.95068 0.021269375 0.023807269 0.023779094 0.016221762 -409.95068 0 327000 -409.95068 -409.95068 8.1977856e-05 0.00021088488 -6.0985504e-05 9.6034195e-05 -409.95068 0 327043 -409.95068 -409.95068 -3.254054e-05 0.0002008342 -0.00024356314 -5.4892682e-05 -409.95068 0 Loop time of 0.808469 on 1 procs for 596 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 = -409.946013943 -409.950682247 -409.950682247 Force two-norm initial, final = 0.952399 4.19083e-07 Force max component initial, final = 0.889653 2.08618e-07 Final line search alpha, max atom move = 1 2.08618e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63162 | 0.63162 | 0.63162 | 0.0 | 78.13 Neigh | 0.031572 | 0.031572 | 0.031572 | 0.0 | 3.91 Comm | 0.037609 | 0.037609 | 0.037609 | 0.0 | 4.65 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.1069 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 327043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327043 -409.87573 -409.87573 286.79216 -155.43592 36.731899 979.08051 -409.87573 0 327100 -409.87965 -409.87965 -25.608117 -9.0842275 -43.781903 -23.958219 -409.87965 0 327200 -409.87972 -409.87972 2.8671927 9.6258987 -0.6589362 -0.3653844 -409.87972 0 327300 -409.87973 -409.87973 0.075874976 0.10050935 0.074176147 0.052939428 -409.87973 0 327400 -409.87973 -409.87973 0.001298407 0.0036241035 0.0015785453 -0.0013074278 -409.87973 0 327500 -409.87973 -409.87973 7.9230399e-07 4.1085844e-05 -8.3312861e-06 -3.0377646e-05 -409.87973 0 327600 -409.87973 -409.87973 3.876419e-08 -6.1565467e-08 2.0256685e-07 -2.4708811e-08 -409.87973 0 327634 -409.87973 -409.87973 -4.3048784e-08 -2.7627145e-08 -6.3656076e-08 -3.7863132e-08 -409.87973 0 Loop time of 0.489494 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 = -409.875728696 -409.879725187 -409.879725187 Force two-norm initial, final = 0.890045 6.81701e-11 Force max component initial, final = 0.838632 5.45375e-11 Final line search alpha, max atom move = 1 5.45375e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40069 | 0.40069 | 0.40069 | 0.0 | 81.86 Neigh | 0.024621 | 0.024621 | 0.024621 | 0.0 | 5.03 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04706 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 61 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 : 327634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327634 -409.81681 -409.81681 265.93388 -103.61541 32.708892 868.70816 -409.81681 0 327700 -409.81981 -409.81981 5.6500783 9.5238058 22.342592 -14.916163 -409.81981 0 327800 -409.81988 -409.81988 -3.6111154 -4.2904599 -3.6620142 -2.8808722 -409.81988 0 327900 -409.81988 -409.81988 0.70091196 1.5557535 0.51721716 0.029765258 -409.81988 0 328000 -409.81988 -409.81988 -1.032259 -0.6059335 -1.1689752 -1.3218683 -409.81988 0 328100 -409.81988 -409.81988 -0.027720171 -0.07707676 0.14572849 -0.15181224 -409.81988 0 328200 -409.81988 -409.81988 -0.021561672 -0.051338584 0.013189169 -0.0265356 -409.81988 0 328300 -409.81988 -409.81988 -0.0050352606 -0.0078779631 0.0014944245 -0.0087222431 -409.81988 0 328400 -409.81988 -409.81988 -3.9253019e-06 -1.5082633e-05 8.9890622e-06 -5.6823346e-06 -409.81988 0 328500 -409.81988 -409.81988 -3.2486971e-09 -7.7469722e-09 -7.8867323e-09 5.8876131e-09 -409.81988 0 328559 -409.81988 -409.81988 -6.4377944e-09 1.7336013e-08 -4.8558963e-09 -3.1793499e-08 -409.81988 0 Loop time of 1.0441 on 1 procs for 925 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 = -409.816809922 -409.819878917 -409.819878917 Force two-norm initial, final = 0.784322 3.31098e-11 Force max component initial, final = 0.744281 2.72368e-11 Final line search alpha, max atom move = 1 2.72368e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89702 | 0.89702 | 0.89702 | 0.0 | 85.91 Neigh | 0.024326 | 0.024326 | 0.024326 | 0.0 | 2.33 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 2.51 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.09 Other | | 0.09538 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 57 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 : 328559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328559 -409.76981 -409.76981 222.53373 -69.788847 17.984716 719.40531 -409.76981 0 328600 -409.7718 -409.7718 -76.915252 -125.7407 -27.619646 -77.385412 -409.7718 0 328700 -409.77188 -409.77188 1.2738797 0.90136451 0.55957089 2.3607037 -409.77188 0 328800 -409.77188 -409.77188 -0.76355329 -0.86954316 -0.45699409 -0.96412262 -409.77188 0 328900 -409.77188 -409.77188 -0.07994625 -0.11557385 0.038787601 -0.1630525 -409.77188 0 329000 -409.77188 -409.77188 0.040969731 0.027782327 0.084411809 0.010715057 -409.77188 0 329100 -409.77188 -409.77188 0.0018292111 -0.00047683883 0.0057664827 0.00019798943 -409.77188 0 329200 -409.77188 -409.77188 1.1210707e-05 1.1388246e-05 1.1900159e-05 1.0343714e-05 -409.77188 0 329300 -409.77188 -409.77188 2.2079886e-06 2.144128e-06 2.1099588e-06 2.369879e-06 -409.77188 0 329342 -409.77188 -409.77188 4.6910125e-08 -2.0718622e-08 1.667883e-07 -5.3392997e-09 -409.77188 0 Loop time of 1.24386 on 1 procs for 783 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 = -409.769809809 -409.771882114 -409.771882114 Force two-norm initial, final = 0.646948 1.52828e-10 Force max component initial, final = 0.616511 1.42964e-10 Final line search alpha, max atom move = 1 1.42964e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 84.12 Neigh | 0.076908 | 0.076908 | 0.076908 | 0.0 | 6.18 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 1.68 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.09878 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 329342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329342 -409.7343 -409.7343 168.4753 -49.902849 2.9259319 552.40281 -409.7343 0 329400 -409.73549 -409.73549 -5.110276 -4.8484836 -12.487237 2.004893 -409.73549 0 329500 -409.7355 -409.7355 1.0994731 -0.91773851 1.9115486 2.3046093 -409.7355 0 329600 -409.7355 -409.7355 -1.9684654 -2.7838875 -0.33723092 -2.7842778 -409.7355 0 329700 -409.7355 -409.7355 -0.04086148 -0.033857571 -0.12490053 0.036173663 -409.7355 0 329800 -409.7355 -409.7355 0.021846424 0.030213137 0.015650529 0.019675607 -409.7355 0 329900 -409.7355 -409.7355 3.9366072e-06 2.9054964e-05 5.0305611e-06 -2.2275703e-05 -409.7355 0 330000 -409.7355 -409.7355 -7.7778369e-07 -1.5455685e-07 -1.5529647e-06 -6.2582956e-07 -409.7355 0 330100 -409.7355 -409.7355 -6.8113521e-08 -7.748961e-08 -6.5594207e-08 -6.1256746e-08 -409.7355 0 330172 -409.7355 -409.7355 3.2168227e-08 1.5054321e-08 3.2735374e-08 4.8714986e-08 -409.7355 0 Loop time of 1.2075 on 1 procs for 830 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 = -409.734299901 -409.735502638 -409.735502638 Force two-norm initial, final = 0.495579 5.24588e-11 Force max component initial, final = 0.47349 4.17532e-11 Final line search alpha, max atom move = 1 4.17532e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 86.25 Neigh | 0.029014 | 0.029014 | 0.029014 | 0.0 | 2.40 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 1.74 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.1151 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 330172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330172 -409.71026 -409.71026 114.6826 -32.540891 -4.2225688 380.81126 -409.71026 0 330200 -409.71078 -409.71078 8.1310885 11.226129 8.9152682 4.2518689 -409.71078 0 330300 -409.71082 -409.71082 0.58679595 0.072603202 1.3024072 0.3853775 -409.71082 0 330400 -409.71082 -409.71082 0.40539111 0.42097846 0.41313415 0.38206073 -409.71082 0 330500 -409.71082 -409.71082 0.043514175 0.075767695 0.046201347 0.0085734819 -409.71082 0 330600 -409.71082 -409.71082 0.01228446 0.30358276 -0.14892364 -0.11780574 -409.71082 0 330700 -409.71082 -409.71082 0.00039515615 0.00074826371 0.0018448227 -0.001407618 -409.71082 0 330800 -409.71082 -409.71082 5.7328693e-06 -8.3711356e-05 5.6794255e-05 4.4115709e-05 -409.71082 0 330900 -409.71082 -409.71082 -1.0070511e-05 -1.0180389e-05 -9.9097134e-06 -1.012143e-05 -409.71082 0 331000 -409.71082 -409.71082 -3.6498951e-09 5.2423873e-09 -9.2543148e-09 -6.9377578e-09 -409.71082 0 331010 -409.71082 -409.71082 -8.7158396e-09 -9.8286336e-09 -7.0841681e-09 -9.2347171e-09 -409.71082 0 Loop time of 0.973317 on 1 procs for 838 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 = -409.710259273 -409.71081568 -409.71081568 Force two-norm initial, final = 0.340722 1.57424e-11 Force max component initial, final = 0.326462 8.42701e-12 Final line search alpha, max atom move = 1 8.42701e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81372 | 0.81372 | 0.81372 | 0.0 | 83.60 Neigh | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.16 Comm | 0.024599 | 0.024599 | 0.024599 | 0.0 | 2.53 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.1128 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 331010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331010 -409.69852 -409.69852 65.235593 -9.7825525 -3.9440383 209.43337 -409.69852 0 331100 -409.69868 -409.69868 1.6713147 2.1066836 2.8786019 0.028658499 -409.69868 0 331200 -409.69868 -409.69868 1.0321662 1.6647991 1.2295971 0.20210247 -409.69868 0 331300 -409.69868 -409.69868 0.53008535 0.66040846 0.46919677 0.46065082 -409.69868 0 331400 -409.69868 -409.69868 0.18254234 0.30887078 0.082738283 0.15601796 -409.69868 0 331500 -409.69868 -409.69868 0.072927567 0.096993838 0.046659504 0.075129358 -409.69868 0 331600 -409.69868 -409.69868 0.007242923 0.0084895591 0.0025135502 0.01072566 -409.69868 0 331700 -409.69868 -409.69868 0.00059846916 0.00060876035 0.00066545931 0.00052118781 -409.69868 0 331800 -409.69868 -409.69868 3.4584151e-09 -9.4664198e-09 1.2914942e-09 1.8550171e-08 -409.69868 0 331900 -409.69868 -409.69868 2.4347619e-09 8.9118738e-10 2.4777909e-09 3.9353074e-09 -409.69868 0 331943 -409.69868 -409.69868 6.831862e-09 2.3609579e-08 -1.6712535e-09 -1.4427391e-09 -409.69868 0 Loop time of 1.41821 on 1 procs for 933 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 = -409.698520455 -409.698678423 -409.698678423 Force two-norm initial, final = 0.186072 2.07599e-11 Force max component initial, final = 0.179562 2.02436e-11 Final line search alpha, max atom move = 1 2.02436e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 81.05 Neigh | 0.053626 | 0.053626 | 0.053626 | 0.0 | 3.78 Comm | 0.039347 | 0.039347 | 0.039347 | 0.0 | 2.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.08 Other | | 0.1745 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 331943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331943 -409.69988 -409.69988 21.223478 23.409088 -0.037938476 40.299286 -409.69988 0 332000 -409.69989 -409.69989 -0.25077309 -0.75961952 -0.2729505 0.28025075 -409.69989 0 332100 -409.69989 -409.69989 0.00032401326 0.026079006 -0.085214759 0.060107792 -409.69989 0 332200 -409.69989 -409.69989 -0.0035941764 -0.0038600663 -0.0037016086 -0.0032208544 -409.69989 0 332300 -409.69989 -409.69989 -1.4529614e-07 -5.7330046e-05 3.1119608e-05 2.5774549e-05 -409.69989 0 332384 -409.69989 -409.69989 -1.3481016e-08 -1.1812502e-07 -2.6169006e-08 1.0385097e-07 -409.69989 0 Loop time of 0.758082 on 1 procs for 441 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 = -409.699875182 -409.699886772 -409.699886772 Force two-norm initial, final = 0.0419715 1.41098e-10 Force max component initial, final = 0.0345535 1.01284e-10 Final line search alpha, max atom move = 1 1.01284e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67208 | 0.67208 | 0.67208 | 0.0 | 88.66 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 0.55 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 1.62 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.07 Other | | 0.06897 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 332384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332384 -409.71396 -409.71396 -25.887817 49.292071 3.5226392 -130.47816 -409.71396 0 332400 -409.71407 -409.71407 3.7220118 -0.93430632 5.8831287 6.217213 -409.71407 0 332500 -409.71408 -409.71408 0.57453125 0.27881488 0.96543371 0.47934515 -409.71408 0 332600 -409.71408 -409.71408 0.0016039965 0.0050693552 0.0031312479 -0.0033886136 -409.71408 0 332700 -409.71408 -409.71408 -5.2431807e-05 3.8082091e-05 2.0635335e-05 -0.00021601285 -409.71408 0 332800 -409.71408 -409.71408 -1.6232678e-08 -1.8922166e-08 -1.991816e-08 -9.8577089e-09 -409.71408 0 332859 -409.71408 -409.71408 -2.0740303e-08 2.3975116e-09 -2.9147994e-08 -3.5470427e-08 -409.71408 0 Loop time of 0.739371 on 1 procs for 475 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713963976 -409.71407773 -409.71407773 Force two-norm initial, final = 0.128033 3.98283e-11 Force max component initial, final = 0.111877 3.04144e-11 Final line search alpha, max atom move = 1 3.04144e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65381 | 0.65381 | 0.65381 | 0.0 | 88.43 Neigh | 0.0067692 | 0.0067692 | 0.0067692 | 0.0 | 0.92 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 3.65 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.05115 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 332859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332859 -409.73946 -409.73946 -82.2605 57.598407 3.1866881 -307.5666 -409.73946 0 332900 -409.73991 -409.73991 -11.256573 -20.045994 -3.9397491 -9.7839763 -409.73991 0 333000 -409.73993 -409.73993 1.2702479 2.0802383 1.6161552 0.11435013 -409.73993 0 333100 -409.73993 -409.73993 1.4842064 3.3078716 2.5128563 -1.3681088 -409.73993 0 333200 -409.73993 -409.73993 0.18282266 0.13288198 0.21446321 0.20112279 -409.73993 0 333300 -409.73993 -409.73993 -0.0083603808 0.099006273 -0.10032445 -0.023762961 -409.73993 0 333400 -409.73993 -409.73993 -0.0099180865 -0.0071113767 -0.012492553 -0.01015033 -409.73993 0 333500 -409.73993 -409.73993 -4.6301297e-05 -0.00010666439 -0.00015723146 0.00012499196 -409.73993 0 333600 -409.73993 -409.73993 8.5975021e-08 -1.3683789e-07 3.5747091e-07 3.7292038e-08 -409.73993 0 333660 -409.73993 -409.73993 -5.5995572e-08 -5.4378736e-08 -7.9107879e-08 -3.4500101e-08 -409.73993 0 Loop time of 1.07265 on 1 procs for 801 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 = -409.739460128 -409.739932648 -409.739932648 Force two-norm initial, final = 0.282649 8.81008e-11 Force max component initial, final = 0.263711 6.78223e-11 Final line search alpha, max atom move = 1 6.78223e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 85.23 Neigh | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.44 Comm | 0.04585 | 0.04585 | 0.04585 | 0.0 | 4.27 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.08538 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 58 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 : 333660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333660 -409.77545 -409.77545 -145.68038 59.906344 -4.6687681 -492.27871 -409.77545 0 333700 -409.77651 -409.77651 0.37044062 2.4206415 1.8948315 -3.2041511 -409.77651 0 333800 -409.77655 -409.77655 -3.0830347 -3.1911611 -5.5258714 -0.53207152 -409.77655 0 333900 -409.77655 -409.77655 -0.99393093 -0.45250041 -1.9477515 -0.58154089 -409.77655 0 334000 -409.77655 -409.77655 -1.3943649 -1.063407 -2.5443073 -0.57538022 -409.77655 0 334100 -409.77655 -409.77655 -0.16651433 -0.28436818 -0.49082749 0.27565267 -409.77655 0 334200 -409.77655 -409.77655 -0.020985075 -0.065818351 -0.011707739 0.014570864 -409.77655 0 334300 -409.77655 -409.77655 -0.010927507 -0.022334213 0.0080852172 -0.018533524 -409.77655 0 334400 -409.77655 -409.77655 6.177089e-05 0.00048324899 0.00015448302 -0.00045241935 -409.77655 0 334500 -409.77655 -409.77655 5.2429154e-07 4.0566797e-07 6.3652041e-07 5.3068626e-07 -409.77655 0 334600 -409.77655 -409.77655 1.0382345e-08 1.051616e-08 1.6651005e-08 3.9798693e-09 -409.77655 0 334606 -409.77655 -409.77655 1.4864503e-08 9.1748231e-09 -1.6204991e-08 5.1623677e-08 -409.77655 0 Loop time of 0.963886 on 1 procs for 946 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 = -409.775447261 -409.776553728 -409.776553728 Force two-norm initial, final = 0.445179 4.7977e-11 Force max component initial, final = 0.422051 4.42618e-11 Final line search alpha, max atom move = 1 4.42618e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82509 | 0.82509 | 0.82509 | 0.0 | 85.60 Neigh | 0.034889 | 0.034889 | 0.034889 | 0.0 | 3.62 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 2.62 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.10 Other | | 0.07749 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 334606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334606 -409.82228 -409.82228 -212.43199 62.958213 -20.284773 -679.96941 -409.82228 0 334700 -409.82429 -409.82429 5.4651839 9.6126926 9.3716189 -2.5887598 -409.82429 0 334800 -409.8243 -409.8243 -1.7314433 2.1241948 -4.9008703 -2.4176543 -409.8243 0 334900 -409.8243 -409.8243 -2.6102002 -3.8654557 -2.8718986 -1.0932462 -409.8243 0 335000 -409.8243 -409.8243 0.18295472 0.74043616 0.2407358 -0.4323078 -409.8243 0 335100 -409.8243 -409.8243 -0.0010418169 -0.0024038872 -0.00031889779 -0.00040266568 -409.8243 0 335200 -409.8243 -409.8243 0.00012466996 0.000152674 6.4009728e-05 0.00015732616 -409.8243 0 335300 -409.8243 -409.8243 2.5375678e-07 2.709914e-06 2.2933829e-06 -4.2420266e-06 -409.8243 0 335400 -409.8243 -409.8243 2.166075e-09 4.0535276e-09 -8.671681e-09 1.1116378e-08 -409.8243 0 335444 -409.8243 -409.8243 1.7702955e-09 -1.7362615e-09 -1.8695504e-09 8.9166984e-09 -409.8243 0 Loop time of 1.12621 on 1 procs for 838 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 = -409.822276106 -409.8242988 -409.8242988 Force two-norm initial, final = 0.610934 1.31986e-11 Force max component initial, final = 0.582885 7.6442e-12 Final line search alpha, max atom move = 1 7.6442e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90509 | 0.90509 | 0.90509 | 0.0 | 80.37 Neigh | 0.036747 | 0.036747 | 0.036747 | 0.0 | 3.26 Comm | 0.034399 | 0.034399 | 0.034399 | 0.0 | 3.05 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.07 Other | | 0.149 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 335444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335444 -409.88093 -409.88093 -267.96703 78.888569 -35.190886 -847.59878 -409.88093 0 335500 -409.88397 -409.88397 -10.277171 6.3614446 -14.062497 -23.130462 -409.88397 0 335600 -409.88403 -409.88403 -2.0528274 -2.8300338 -7.5211148 4.1926664 -409.88403 0 335700 -409.88403 -409.88403 0.0090259756 -0.043989836 0.015409631 0.055658132 -409.88403 0 335800 -409.88403 -409.88403 0.0010893478 0.001349077 0.0013579615 0.00056100489 -409.88403 0 335900 -409.88403 -409.88403 9.1602972e-09 7.5863598e-10 -1.3667108e-07 1.6339334e-07 -409.88403 0 336000 -409.88403 -409.88403 4.4756699e-09 1.4671918e-09 2.0689307e-09 9.8908873e-09 -409.88403 0 336002 -409.88403 -409.88403 1.4829594e-08 1.4296083e-08 3.0632728e-08 -4.4002717e-10 -409.88403 0 Loop time of 0.765903 on 1 procs for 558 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 = -409.880929869 -409.884033485 -409.884033485 Force two-norm initial, final = 0.760484 2.95451e-11 Force max component initial, final = 0.726433 2.62469e-11 Final line search alpha, max atom move = 1 2.62469e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67325 | 0.67325 | 0.67325 | 0.0 | 87.90 Neigh | 0.029072 | 0.029072 | 0.029072 | 0.0 | 3.80 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 2.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.08 Other | | 0.04692 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 336002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336002 -409.95142 -409.95142 -296.86991 114.84067 -39.353019 -966.09739 -409.95142 0 336100 -409.95549 -409.95549 15.875905 -6.7702231 3.8784679 50.51947 -409.95549 0 336200 -409.95551 -409.95551 0.1806218 1.0252384 0.03480709 -0.5181801 -409.95551 0 336300 -409.95551 -409.95551 0.30171024 0.10838947 -0.063719517 0.86046076 -409.95551 0 336400 -409.95551 -409.95551 0.21918096 0.37437463 0.46917036 -0.18600211 -409.95551 0 336500 -409.95551 -409.95551 0.0059058848 0.0012844639 -0.013814358 0.030247549 -409.95551 0 336600 -409.95551 -409.95551 1.6494464e-05 3.0290925e-05 5.9072402e-05 -3.9879934e-05 -409.95551 0 336700 -409.95551 -409.95551 6.3262062e-07 -6.5324175e-06 5.252523e-06 3.1777564e-06 -409.95551 0 336800 -409.95551 -409.95551 -1.9633938e-09 2.1983394e-09 1.2066605e-08 -2.0155126e-08 -409.95551 0 336880 -409.95551 -409.95551 -3.8832077e-09 6.8137342e-10 -6.9652235e-09 -5.3657732e-09 -409.95551 0 Loop time of 0.971573 on 1 procs for 878 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 = -409.951418819 -409.955507955 -409.955507955 Force two-norm initial, final = 0.869125 7.92987e-12 Force max component initial, final = 0.827781 5.96637e-12 Final line search alpha, max atom move = 1 5.96637e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81842 | 0.81842 | 0.81842 | 0.0 | 84.24 Neigh | 0.033934 | 0.033934 | 0.033934 | 0.0 | 3.49 Comm | 0.025668 | 0.025668 | 0.025668 | 0.0 | 2.64 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.09245 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 76 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 : 336880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336880 -410.03161 -410.03161 -300.16776 156.24632 -32.135261 -1024.6143 -410.03161 0 336900 -410.03593 -410.03593 -161.16545 -18.289757 -162.90462 -302.30197 -410.03593 0 337000 -410.03636 -410.03636 -23.459052 -35.838461 -25.199227 -9.3394686 -410.03636 0 337100 -410.03637 -410.03637 -0.22076181 0.15195173 -0.41550283 -0.39873432 -410.03637 0 337200 -410.03637 -410.03637 -0.17001062 -0.41268352 -0.044189212 -0.053159117 -410.03637 0 337300 -410.03637 -410.03637 0.023662991 0.047310703 -0.061837258 0.085515528 -410.03637 0 337400 -410.03637 -410.03637 0.0076635393 -0.010131705 0.016319285 0.016803038 -410.03637 0 337500 -410.03637 -410.03637 2.4843673e-05 2.1040862e-05 1.8747338e-05 3.474282e-05 -410.03637 0 337586 -410.03637 -410.03637 -1.0286923e-08 -1.3210857e-08 -8.3785582e-09 -9.271352e-09 -410.03637 0 Loop time of 1.0257 on 1 procs for 706 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.031606164 -410.036367642 -410.036367642 Force two-norm initial, final = 0.92685 2.04248e-11 Force max component initial, final = 0.877675 1.13109e-11 Final line search alpha, max atom move = 1 1.13109e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88735 | 0.88735 | 0.88735 | 0.0 | 86.51 Neigh | 0.024056 | 0.024056 | 0.024056 | 0.0 | 2.35 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 1.91 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.09385 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 337586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337586 -410.11737 -410.11737 -290.20636 180.38486 -21.429039 -1029.5749 -410.11737 0 337600 -410.12157 -410.12157 205.43166 252.77674 190.63869 172.87954 -410.12157 0 337700 -410.12238 -410.12238 11.863133 21.523826 20.943253 -6.8776796 -410.12238 0 337800 -410.12239 -410.12239 -0.26670467 1.8903056 -0.094666405 -2.5957532 -410.12239 0 337900 -410.12239 -410.12239 2.3670703 1.3452096 2.3628924 3.393109 -410.12239 0 338000 -410.12239 -410.12239 0.00089666181 0.0022696484 0.001442011 -0.001021674 -410.12239 0 338100 -410.12239 -410.12239 8.5926058e-05 9.5379585e-05 0.00019560957 -3.3210983e-05 -410.12239 0 338200 -410.12239 -410.12239 7.3286691e-08 1.6744949e-09 9.9089538e-08 1.1909604e-07 -410.12239 0 338248 -410.12239 -410.12239 4.9038248e-09 3.0953622e-09 8.3574642e-09 3.2586482e-09 -410.12239 0 Loop time of 0.685156 on 1 procs for 662 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 = -410.117365156 -410.122393355 -410.122393355 Force two-norm initial, final = 0.936351 9.54945e-12 Force max component initial, final = 0.881681 7.15525e-12 Final line search alpha, max atom move = 1 7.15525e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54285 | 0.54285 | 0.54285 | 0.0 | 79.23 Neigh | 0.064788 | 0.064788 | 0.064788 | 0.0 | 9.46 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 3.13 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.10 Other | | 0.05526 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 138 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 : 338248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338248 -410.20332 -410.20332 -280.69994 165.58006 -16.994143 -990.68575 -410.20332 0 338300 -410.20797 -410.20797 -35.922326 -71.739563 -41.269593 5.2421787 -410.20797 0 338400 -410.20818 -410.20818 7.8651342 9.1107221 10.194679 4.2900015 -410.20818 0 338500 -410.20818 -410.20818 1.7601377 0.36847808 2.2931666 2.6187685 -410.20818 0 338600 -410.20818 -410.20818 0.64753473 1.5804916 2.1067588 -1.7446462 -410.20818 0 338700 -410.20818 -410.20818 0.037244915 -0.46933345 0.099703754 0.48136444 -410.20818 0 338800 -410.20818 -410.20818 0.045583784 0.060541685 0.064789704 0.011419965 -410.20818 0 338900 -410.20818 -410.20818 0.0001164387 -6.7760427e-06 0.00018962888 0.00016646327 -410.20818 0 339000 -410.20818 -410.20818 8.1984745e-06 9.4946746e-06 9.3137292e-06 5.7870197e-06 -410.20818 0 339096 -410.20818 -410.20818 1.087965e-08 1.1291209e-08 6.8937493e-09 1.4453993e-08 -410.20818 0 Loop time of 0.972476 on 1 procs for 848 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 = -410.203321893 -410.208178525 -410.208178525 Force two-norm initial, final = 0.901632 2.13049e-11 Force max component initial, final = 0.848158 1.23773e-11 Final line search alpha, max atom move = 1 1.23773e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77946 | 0.77946 | 0.77946 | 0.0 | 80.15 Neigh | 0.044786 | 0.044786 | 0.044786 | 0.0 | 4.61 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 2.56 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.1222 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 72 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 : 339096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339096 -410.2834 -410.2834 -271.88561 109.95933 -20.321717 -905.29444 -410.2834 0 339100 -410.28556 -410.28556 -1007.3914 -1655.4343 -822.73283 -544.00713 -410.28556 0 339200 -410.28757 -410.28757 -4.1223574 -20.557702 -2.0865103 10.27714 -410.28757 0 339300 -410.28758 -410.28758 -1.0235943 0.38689835 -5.2660086 1.8083273 -410.28758 0 339400 -410.28758 -410.28758 -0.38755477 -2.1595263 0.75091089 0.24595113 -410.28758 0 339500 -410.28758 -410.28758 -0.12994224 0.39153079 -0.82953864 0.048181113 -410.28758 0 339600 -410.28758 -410.28758 0.024261807 0.032294197 0.01814923 0.022341993 -410.28758 0 339700 -410.28758 -410.28758 0.0011332194 0.0013789909 0.00099217766 0.0010284897 -410.28758 0 339800 -410.28758 -410.28758 -2.9539399e-10 -6.3595603e-07 4.5407632e-06 -3.9056934e-06 -410.28758 0 339900 -410.28758 -410.28758 1.8018975e-09 -2.8254938e-09 1.8521383e-08 -1.0290196e-08 -410.28758 0 339960 -410.28758 -410.28758 1.5115067e-10 -4.414753e-10 -5.5310099e-11 9.502374e-10 -410.28758 0 Loop time of 0.793919 on 1 procs for 864 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 = -410.283404903 -410.287580189 -410.287580189 Force two-norm initial, final = 0.820145 1.5698e-12 Force max component initial, final = 0.774862 8.13497e-13 Final line search alpha, max atom move = 1 8.13497e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64291 | 0.64291 | 0.64291 | 0.0 | 80.98 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 5.15 Comm | 0.027125 | 0.027125 | 0.027125 | 0.0 | 3.42 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.13 Other | | 0.08183 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 339960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339960 -410.35091 -410.35091 -247.62521 32.147885 -19.464753 -755.55877 -410.35091 0 340000 -410.35374 -410.35374 20.853682 108.14376 -38.692867 -6.8898486 -410.35374 0 340100 -410.35386 -410.35386 -2.6590054 -2.4707845 -2.5521421 -2.9540896 -410.35386 0 340200 -410.35386 -410.35386 -1.230009 -1.4565195 -1.7272682 -0.50623928 -410.35386 0 340300 -410.35386 -410.35386 -0.19349612 -0.3775626 -0.16999982 -0.032925954 -410.35386 0 340400 -410.35386 -410.35386 -0.069571957 -0.13703976 -0.05038161 -0.021294505 -410.35386 0 340500 -410.35386 -410.35386 0.0028569871 0.05634643 0.011392191 -0.05916766 -410.35386 0 340574 -410.35386 -410.35386 -0.00026684681 -5.622205e-05 -0.00013261688 -0.00061170151 -410.35386 0 Loop time of 0.652435 on 1 procs for 614 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 = -410.350911191 -410.353860951 -410.353860951 Force two-norm initial, final = 0.680956 9.60041e-07 Force max component initial, final = 0.64655 5.23533e-07 Final line search alpha, max atom move = 1 5.23533e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 83.68 Neigh | 0.032815 | 0.032815 | 0.032815 | 0.0 | 5.03 Comm | 0.018531 | 0.018531 | 0.018531 | 0.0 | 2.84 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05437 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 340574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340574 -410.39883 -410.39883 -192.97565 -49.116129 -1.9665121 -527.84431 -410.39883 0 340600 -410.40016 -410.40016 -6.5295827 -0.96910227 2.4622258 -21.081872 -410.40016 0 340700 -410.40029 -410.40029 5.3065979 11.406603 -8.940272 13.453463 -410.40029 0 340800 -410.40029 -410.40029 0.41526584 0.29195916 0.1219077 0.83193067 -410.40029 0 340900 -410.40029 -410.40029 0.032910213 0.038015104 0.017745988 0.042969547 -410.40029 0 341000 -410.40029 -410.40029 -0.00031114578 0.0051635076 -0.002131434 -0.0039655109 -410.40029 0 341100 -410.40029 -410.40029 -1.8952294e-05 0.00031993481 9.3440959e-05 -0.00047023265 -410.40029 0 341200 -410.40029 -410.40029 -6.8157636e-07 4.3875643e-06 -4.0801358e-06 -2.3521575e-06 -410.40029 0 341300 -410.40029 -410.40029 7.8258376e-08 -3.996508e-07 -2.385023e-08 6.5827616e-07 -410.40029 0 341400 -410.40029 -410.40029 6.2152523e-09 7.8869243e-09 2.0815491e-08 -1.0056658e-08 -410.40029 0 341413 -410.40029 -410.40029 1.299117e-09 8.2638108e-09 1.0401654e-09 -5.4066251e-09 -410.40029 0 Loop time of 0.900529 on 1 procs for 839 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 = -410.398832219 -410.400288621 -410.400288621 Force two-norm initial, final = 0.477489 9.53558e-12 Force max component initial, final = 0.451596 7.0685e-12 Final line search alpha, max atom move = 1 7.0685e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77042 | 0.77042 | 0.77042 | 0.0 | 85.55 Neigh | 0.034087 | 0.034087 | 0.034087 | 0.0 | 3.79 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 2.68 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.07078 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 Neighbor list builds = 74 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 : 341413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341413 -410.42155 -410.42155 -109.29804 -125.10321 33.512592 -236.30351 -410.42155 0 341500 -410.42187 -410.42187 2.1024214 2.0966608 1.8251123 2.3854912 -410.42187 0 341600 -410.42188 -410.42188 0.43617552 0.50340454 0.060699869 0.74442216 -410.42188 0 341700 -410.42188 -410.42188 0.026170773 -0.47742595 -0.58252322 1.1384615 -410.42188 0 341800 -410.42188 -410.42188 0.16349067 0.14152832 0.16227311 0.18667058 -410.42188 0 341900 -410.42188 -410.42188 0.00028979885 9.2523148e-05 -0.00011026582 0.00088713921 -410.42188 0 342000 -410.42188 -410.42188 1.2834503e-05 2.9820931e-05 -4.7034323e-05 5.5716901e-05 -410.42188 0 342100 -410.42188 -410.42188 8.5359289e-07 2.4638414e-06 -7.8740719e-06 7.9710091e-06 -410.42188 0 342200 -410.42188 -410.42188 2.567412e-10 1.46048e-08 -1.1323805e-08 -2.5107712e-09 -410.42188 0 342235 -410.42188 -410.42188 -2.286909e-08 1.8329884e-08 -6.9562684e-09 -7.9980886e-08 -410.42188 0 Loop time of 0.933892 on 1 procs for 822 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 = -410.421551838 -410.421877353 -410.421877353 Force two-norm initial, final = 0.241217 7.15792e-11 Force max component initial, final = 0.202138 6.84183e-11 Final line search alpha, max atom move = 1 6.84183e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75838 | 0.75838 | 0.75838 | 0.0 | 81.21 Neigh | 0.029932 | 0.029932 | 0.029932 | 0.0 | 3.21 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 2.40 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.1221 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 342235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342235 -410.41727 -410.41727 -13.208481 -191.33755 79.026944 72.685166 -410.41727 0 342300 -410.41734 -410.41734 0.6797937 -0.13221405 2.7145124 -0.5429173 -410.41734 0 342400 -410.41734 -410.41734 -0.67930608 0.18019369 -0.98293118 -1.2351807 -410.41734 0 342500 -410.41734 -410.41734 0.014586634 -0.48726174 0.13314675 0.39787489 -410.41734 0 342600 -410.41734 -410.41734 0.016657752 -0.025571667 0.085667787 -0.010122864 -410.41734 0 342700 -410.41734 -410.41734 0.0049163384 0.039254758 0.028823457 -0.0533292 -410.41734 0 342800 -410.41734 -410.41734 0.00019663359 0.0003279458 0.00014900655 0.00011294842 -410.41734 0 342900 -410.41734 -410.41734 7.6075643e-06 -3.3318851e-05 2.9283117e-05 2.6858427e-05 -410.41734 0 342989 -410.41734 -410.41734 4.4029216e-09 2.8481025e-08 8.9601395e-10 -1.6168274e-08 -410.41734 0 Loop time of 0.751938 on 1 procs for 754 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 = -410.417267524 -410.417344183 -410.417344183 Force two-norm initial, final = 0.190333 2.22914e-10 Force max component initial, final = 0.163659 5.60714e-11 Final line search alpha, max atom move = 1 5.60714e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65139 | 0.65139 | 0.65139 | 0.0 | 86.63 Neigh | 0.00876 | 0.00876 | 0.00876 | 0.0 | 1.16 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 2.87 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.11 Other | | 0.06923 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 342989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342989 -410.38894 -410.38894 72.348752 -245.37479 122.56189 339.85916 -410.38894 0 343000 -410.38948 -410.38948 19.810855 9.6657736 21.691595 28.075196 -410.38948 0 343100 -410.38958 -410.38958 0.057826153 -0.006625261 -0.11177918 0.2918829 -410.38958 0 343200 -410.38958 -410.38958 0.23159017 -0.14208602 0.20650532 0.63035121 -410.38958 0 343300 -410.38958 -410.38958 0.46501667 0.31033453 0.42117883 0.66353664 -410.38958 0 343400 -410.38958 -410.38958 0.0012282265 0.0032720296 -0.00033448803 0.0007471381 -410.38958 0 343427 -410.38958 -410.38958 -1.3046834e-05 -0.0001911356 0.00016854661 -1.6551506e-05 -410.38958 0 Loop time of 0.64363 on 1 procs for 438 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 = -410.388944445 -410.389577575 -410.389577575 Force two-norm initial, final = 0.38707 1.07462e-06 Force max component initial, final = 0.290694 2.19221e-07 Final line search alpha, max atom move = 1 2.19221e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52366 | 0.52366 | 0.52366 | 0.0 | 81.36 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 1.71 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 2.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.08 Other | | 0.09536 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 343427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343427 -410.34283 -410.34283 132.94425 -284.07468 154.17045 528.73699 -410.34283 0 343500 -410.34428 -410.34428 -12.210777 27.930975 -21.874172 -42.689133 -410.34428 0 343600 -410.34429 -410.34429 -1.1942919 -4.1178556 -0.27257059 0.80755047 -410.34429 0 343700 -410.34429 -410.34429 -1.028642 -0.77755691 -0.90203729 -1.4063318 -410.34429 0 343800 -410.34429 -410.34429 -1.3077117 -1.219537 -0.2204823 -2.4831156 -410.34429 0 343900 -410.34429 -410.34429 -0.17939774 -0.29487499 -0.1773489 -0.065969339 -410.34429 0 344000 -410.34429 -410.34429 0.06742528 0.071666284 0.068479754 0.062129802 -410.34429 0 344100 -410.34429 -410.34429 -0.011686764 -0.0010984232 -0.0062560283 -0.02770584 -410.34429 0 344200 -410.34429 -410.34429 7.1096812e-06 6.4508647e-05 -6.2691591e-05 1.9511988e-05 -410.34429 0 344300 -410.34429 -410.34429 -8.4956141e-09 -1.2830246e-06 1.1626268e-06 9.4910948e-08 -410.34429 0 344353 -410.34429 -410.34429 2.4624222e-08 1.8745069e-08 2.1740422e-08 3.3387174e-08 -410.34429 0 Loop time of 1.21836 on 1 procs for 926 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 = -410.342834504 -410.344292211 -410.344292211 Force two-norm initial, final = 0.553356 4.96595e-11 Force max component initial, final = 0.452273 2.85545e-11 Final line search alpha, max atom move = 1 2.85545e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 83.62 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 2.09 Comm | 0.029545 | 0.029545 | 0.029545 | 0.0 | 2.42 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.10 Other | | 0.1432 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 344353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344353 -410.29666 -410.29666 180.86849 34.622003 -25.456774 533.44023 -410.29666 0 344400 -410.29797 -410.29797 4.3329022 9.0047038 -1.229221 5.2232239 -410.29797 0 344500 -410.29802 -410.29802 -2.2404874 -0.072014909 -4.300034 -2.3494135 -410.29802 0 344600 -410.29802 -410.29802 -0.023644149 0.1383404 -0.5509523 0.34167946 -410.29802 0 344700 -410.29802 -410.29802 -0.0027291436 0.32403637 -0.19563188 -0.13659192 -410.29802 0 344800 -410.29802 -410.29802 0.0086556426 0.012141081 0.023412856 -0.0095870095 -410.29802 0 344900 -410.29802 -410.29802 6.9844623e-05 -0.00015161913 0.00029296008 6.8192915e-05 -410.29802 0 345000 -410.29802 -410.29802 2.9173135e-05 5.380127e-05 2.787279e-05 5.8453437e-06 -410.29802 0 345008 -410.29802 -410.29802 8.1687451e-06 -1.9269595e-05 -2.4684177e-05 6.8460007e-05 -410.29802 0 Loop time of 0.782615 on 1 procs for 655 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 = -410.296658754 -410.298023073 -410.298023073 Force two-norm initial, final = 0.483302 6.58957e-08 Force max component initial, final = 0.456341 5.85598e-08 Final line search alpha, max atom move = 1 5.85598e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64422 | 0.64422 | 0.64422 | 0.0 | 82.32 Neigh | 0.048934 | 0.048934 | 0.048934 | 0.0 | 6.25 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 2.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.06643 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 345008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345008 -410.23389 -410.23389 185.07053 -287.06378 130.76049 711.51487 -410.23389 0 345100 -410.23639 -410.23639 28.518707 41.747786 27.984198 15.824138 -410.23639 0 345200 -410.2364 -410.2364 0.37040272 -0.93322334 1.6446343 0.39979724 -410.2364 0 345300 -410.2364 -410.2364 0.31621075 0.2094457 0.49840295 0.24078361 -410.2364 0 345400 -410.2364 -410.2364 -0.023764436 0.0072670233 -0.013222779 -0.065337554 -410.2364 0 345500 -410.2364 -410.2364 -0.045635471 -0.029341012 -0.049869875 -0.057695526 -410.2364 0 345600 -410.2364 -410.2364 -5.2234706e-06 -5.1153062e-05 2.5933765e-06 3.2889274e-05 -410.2364 0 345700 -410.2364 -410.2364 -1.0167458e-06 -5.3090921e-06 1.5614544e-06 6.9740022e-07 -410.2364 0 345800 -410.2364 -410.2364 -5.3289382e-09 -5.1914233e-09 -8.9273317e-09 -1.8680596e-09 -410.2364 0 345813 -410.2364 -410.2364 8.8918792e-09 5.3632446e-09 1.974203e-08 1.5703624e-09 -410.2364 0 Loop time of 1.25066 on 1 procs for 805 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 = -410.233889068 -410.236400645 -410.236400645 Force two-norm initial, final = 0.699236 1.77457e-11 Force max component initial, final = 0.608761 1.68918e-11 Final line search alpha, max atom move = 1 1.68918e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 82.12 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 2.55 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 3.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.08 Other | | 0.1524 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 62 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 : 345813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345813 -410.16976 -410.16976 206.87027 -265.85991 134.08179 752.38893 -410.16976 0 345900 -410.17244 -410.17244 62.803032 24.07009 108.79595 55.543056 -410.17244 0 346000 -410.17245 -410.17245 -0.4286543 -0.22064681 -0.62115092 -0.44416515 -410.17245 0 346100 -410.17245 -410.17245 -0.41062846 -0.015434979 -0.85301223 -0.36343818 -410.17245 0 346200 -410.17245 -410.17245 -0.001123502 0.049187618 0.0071974177 -0.059755541 -410.17245 0 346300 -410.17245 -410.17245 3.5766682e-05 8.4913609e-05 0.00016119676 -0.00013881032 -410.17245 0 346400 -410.17245 -410.17245 -7.9354572e-08 -2.6170968e-07 1.8990216e-07 -1.6625619e-07 -410.17245 0 346455 -410.17245 -410.17245 1.740973e-09 -4.8439255e-09 -1.2520042e-09 1.1318849e-08 -410.17245 0 Loop time of 1.10824 on 1 procs for 642 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 = -410.169761407 -410.172449837 -410.172449837 Force two-norm initial, final = 0.726818 3.75234e-11 Force max component initial, final = 0.643822 9.68554e-12 Final line search alpha, max atom move = 1 9.68554e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89295 | 0.89295 | 0.89295 | 0.0 | 80.57 Neigh | 0.053669 | 0.053669 | 0.053669 | 0.0 | 4.84 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 3.66 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.1202 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 43 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 : 346455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346455 -410.1092 -410.1092 222.11577 -207.3531 128.13779 745.56262 -410.1092 0 346500 -410.11165 -410.11165 31.957773 1.888462 47.492114 46.492743 -410.11165 0 346600 -410.1117 -410.1117 0.26490092 0.43492183 0.28440939 0.075371537 -410.1117 0 346700 -410.11171 -410.11171 0.10288729 0.28158983 0.14571857 -0.11864653 -410.11171 0 346800 -410.11171 -410.11171 0.0045280619 0.0090818708 0.033590901 -0.029088586 -410.11171 0 346888 -410.11171 -410.11171 -0.00043352266 -0.00011640334 -0.00078529196 -0.00039887266 -410.11171 0 Loop time of 0.545816 on 1 procs for 433 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 = -410.109196883 -410.111705353 -410.111705353 Force two-norm initial, final = 0.704006 7.61345e-07 Force max component initial, final = 0.638084 6.7217e-07 Final line search alpha, max atom move = 1 6.7217e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 81.20 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 3.30 Comm | 0.029336 | 0.029336 | 0.029336 | 0.0 | 5.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.05466 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 346888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346888 -410.05631 -410.05631 229.53429 -119.98989 116.11688 692.47589 -410.05631 0 346900 -410.05803 -410.05803 18.610958 11.350313 6.4645883 38.017971 -410.05803 0 347000 -410.05838 -410.05838 0.7780007 0.60286864 -2.2688952 4.0000287 -410.05838 0 347100 -410.05838 -410.05838 0.5332576 0.15785443 2.1782814 -0.73636308 -410.05838 0 347200 -410.05838 -410.05838 0.051515768 0.39105187 -0.49920907 0.2627045 -410.05838 0 347300 -410.05838 -410.05838 0.023069776 0.012422066 0.034439475 0.022347787 -410.05838 0 347400 -410.05838 -410.05838 4.8756608e-06 -3.0253885e-05 5.6541515e-05 -1.1660648e-05 -410.05838 0 347500 -410.05838 -410.05838 -4.357565e-09 5.3076679e-09 1.0262625e-07 -1.2100661e-07 -410.05838 0 347554 -410.05838 -410.05838 -1.8390243e-08 -1.5304605e-08 -1.1359236e-08 -2.8506887e-08 -410.05838 0 Loop time of 0.904945 on 1 procs for 666 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 = -410.05631414 -410.058380989 -410.058380989 Force two-norm initial, final = 0.638764 3.02155e-11 Force max component initial, final = 0.592756 2.43996e-11 Final line search alpha, max atom move = 1 2.43996e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74546 | 0.74546 | 0.74546 | 0.0 | 82.38 Neigh | 0.040945 | 0.040945 | 0.040945 | 0.0 | 4.52 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 2.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.09583 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 347554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347554 -410.01371 -410.01371 217.50215 -39.787542 97.592288 594.70172 -410.01371 0 347600 -410.01514 -410.01514 1.6639167 -49.465967 16.082132 38.375585 -410.01514 0 347700 -410.01518 -410.01518 2.6663616 4.3437943 1.7798244 1.875466 -410.01518 0 347800 -410.01518 -410.01518 -0.51080347 0.36689178 -1.7576299 -0.14167231 -410.01518 0 347900 -410.01518 -410.01518 -0.094980495 0.29666074 -0.76352247 0.18192024 -410.01518 0 348000 -410.01518 -410.01518 -0.037149874 -0.0096730469 -0.046792435 -0.05498414 -410.01518 0 348100 -410.01518 -410.01518 -0.00010128759 -0.00014882445 -0.00010249577 -5.2542552e-05 -410.01518 0 348200 -410.01518 -410.01518 -2.9164842e-07 -2.2680656e-06 6.3174638e-06 -4.9243435e-06 -410.01518 0 348300 -410.01518 -410.01518 -8.5611421e-09 -8.3711825e-09 -5.9214645e-08 4.1902401e-08 -410.01518 0 348346 -410.01518 -410.01518 -1.8044947e-09 -8.152621e-10 -2.4247502e-09 -2.1734718e-09 -410.01518 0 Loop time of 0.901104 on 1 procs for 792 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 = -410.013714709 -410.015184305 -410.015184305 Force two-norm initial, final = 0.540769 3.98722e-12 Force max component initial, final = 0.509157 2.07633e-12 Final line search alpha, max atom move = 1 2.07633e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69951 | 0.69951 | 0.69951 | 0.0 | 77.63 Neigh | 0.08141 | 0.08141 | 0.08141 | 0.0 | 9.03 Comm | 0.041225 | 0.041225 | 0.041225 | 0.0 | 4.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.07786 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 348346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348346 -409.98266 -409.98266 177.29279 -1.7267791 71.901831 461.70331 -409.98266 0 348400 -409.98349 -409.98349 -4.5487803 -3.9325436 3.9542278 -13.668025 -409.98349 0 348500 -409.98351 -409.98351 1.2934194 -0.29564008 1.8689355 2.3069628 -409.98351 0 348600 -409.98351 -409.98351 0.24057255 0.59132556 0.40163897 -0.27124688 -409.98351 0 348700 -409.98351 -409.98351 -0.64158894 -0.33142624 -1.0228395 -0.57050111 -409.98351 0 348746 -409.98351 -409.98351 0.0026023856 0.02522607 -0.0090838159 -0.0083350971 -409.98351 0 Loop time of 0.466306 on 1 procs for 400 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 = -409.982663568 -409.983511409 -409.983511409 Force two-norm initial, final = 0.417094 4.02675e-05 Force max component initial, final = 0.39536 2.16049e-05 Final line search alpha, max atom move = 1 2.16049e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37906 | 0.37906 | 0.37906 | 0.0 | 81.29 Neigh | 0.031249 | 0.031249 | 0.031249 | 0.0 | 6.70 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.08 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.11 Other | | 0.04106 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 348746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348746 -409.9636 -409.9636 118.86949 2.4350053 43.101038 311.07241 -409.9636 0 348800 -409.96394 -409.96394 -17.528838 -25.57628 -7.0627196 -19.947515 -409.96394 0 348900 -409.96395 -409.96395 0.084917986 -0.84111237 2.1553849 -1.0595186 -409.96395 0 349000 -409.96395 -409.96395 -0.50265361 -0.27882634 -0.11499037 -1.1141441 -409.96395 0 349100 -409.96395 -409.96395 -1.8267682 -1.3658621 -1.9592757 -2.155167 -409.96395 0 349200 -409.96395 -409.96395 -0.011694945 0.031871043 -0.035165075 -0.031790804 -409.96395 0 349300 -409.96395 -409.96395 0.17929582 0.14207025 0.14474997 0.25106724 -409.96395 0 349400 -409.96395 -409.96395 -0.0056470788 -0.02043922 0.019882921 -0.016384937 -409.96395 0 349500 -409.96395 -409.96395 0.001782774 0.0017234107 0.0015650098 0.0020599015 -409.96395 0 349600 -409.96395 -409.96395 -6.8051657e-08 1.7145064e-06 6.6003856e-07 -2.5786999e-06 -409.96395 0 349687 -409.96395 -409.96395 -6.3123833e-09 -5.5575578e-09 -6.6851034e-09 -6.6944887e-09 -409.96395 0 Loop time of 1.08694 on 1 procs for 941 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 = -409.963603475 -409.963954249 -409.963954249 Force two-norm initial, final = 0.278617 1.09158e-11 Force max component initial, final = 0.266413 5.73325e-12 Final line search alpha, max atom move = 1 5.73325e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91739 | 0.91739 | 0.91739 | 0.0 | 84.40 Neigh | 0.02254 | 0.02254 | 0.02254 | 0.0 | 2.07 Comm | 0.041928 | 0.041928 | 0.041928 | 0.0 | 3.86 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.10 Other | | 0.1037 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 349687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349687 -409.95673 -409.95673 63.563778 14.001597 17.68176 159.00798 -409.95673 0 349700 -409.95679 -409.95679 -12.800848 -25.732066 -2.3424386 -10.328041 -409.95679 0 349800 -409.9568 -409.9568 -2.6580104 -2.9361255 -0.53542556 -4.5024803 -409.9568 0 349900 -409.9568 -409.9568 0.14497997 -0.35591113 0.36038127 0.43046978 -409.9568 0 350000 -409.9568 -409.9568 0.051235574 0.04173221 -0.012542463 0.12451697 -409.9568 0 350100 -409.9568 -409.9568 0.0037209999 0.0050553136 0.0059052396 0.0002024466 -409.9568 0 350200 -409.9568 -409.9568 1.9049403e-05 2.7845119e-05 2.0253884e-05 9.0492068e-06 -409.9568 0 350300 -409.9568 -409.9568 7.7640083e-09 2.2314678e-08 -3.7075709e-08 3.8053056e-08 -409.9568 0 350386 -409.9568 -409.9568 1.5512129e-08 2.7014953e-08 1.3670288e-08 5.8511467e-09 -409.9568 0 Loop time of 1.03843 on 1 procs for 699 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 = -409.956730255 -409.956802379 -409.956802379 Force two-norm initial, final = 0.140613 2.65766e-11 Force max component initial, final = 0.136193 2.314e-11 Final line search alpha, max atom move = 1 2.314e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84318 | 0.84318 | 0.84318 | 0.0 | 81.20 Neigh | 0.038563 | 0.038563 | 0.038563 | 0.0 | 3.71 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 3.20 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.1224 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 350386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350386 -409.96202 -409.96202 12.228334 35.389568 -4.7611259 6.0565592 -409.96202 0 350400 -409.96204 -409.96204 -3.7317571 -6.2221341 -2.474397 -2.4987401 -409.96204 0 350500 -409.96204 -409.96204 -1.1087101 -1.4199665 -3.0190537 1.1128899 -409.96204 0 350600 -409.96204 -409.96204 -0.040991391 -0.038765554 -0.041670951 -0.042537669 -409.96204 0 350700 -409.96204 -409.96204 -0.00087047662 -0.0021888509 0.00026933086 -0.00069190984 -409.96204 0 350800 -409.96204 -409.96204 3.2376245e-07 2.7238824e-05 -2.3119771e-05 -3.1477655e-06 -409.96204 0 350900 -409.96204 -409.96204 5.2422213e-09 7.25245e-09 6.1647672e-09 2.3094466e-09 -409.96204 0 350902 -409.96204 -409.96204 -3.7933182e-09 -9.3169233e-09 -2.2536359e-08 2.0473327e-08 -409.96204 0 Loop time of 0.459967 on 1 procs for 516 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 = -409.962021077 -409.962044375 -409.962044375 Force two-norm initial, final = 0.0388063 2.80092e-11 Force max component initial, final = 0.0303133 1.93041e-11 Final line search alpha, max atom move = 1 1.93041e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3923 | 0.3923 | 0.3923 | 0.0 | 85.29 Neigh | 0.0033848 | 0.0033848 | 0.0033848 | 0.0 | 0.74 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.16 Other | | 0.04877 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 350902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350902 -409.97906 -409.97906 -51.166545 32.737048 -29.339547 -156.89713 -409.97906 0 351000 -409.97927 -409.97927 0.15783759 1.7120602 -0.44783471 -0.79071273 -409.97927 0 351100 -409.97927 -409.97927 0.0043881835 0.014125289 -0.003540295 0.0025795566 -409.97927 0 351200 -409.97927 -409.97927 0.001094135 0.0018492092 -0.0025412724 0.0039744683 -409.97927 0 351300 -409.97927 -409.97927 5.6667402e-07 -1.1611698e-06 2.6261063e-06 2.3508554e-07 -409.97927 0 351392 -409.97927 -409.97927 1.1588341e-08 1.7081257e-08 1.183953e-08 5.844237e-09 -409.97927 0 Loop time of 0.41222 on 1 procs for 490 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 = -409.979059017 -409.979272903 -409.979272903 Force two-norm initial, final = 0.153896 2.25384e-11 Force max component initial, final = 0.134393 1.46302e-11 Final line search alpha, max atom move = 1 1.46302e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34535 | 0.34535 | 0.34535 | 0.0 | 83.78 Neigh | 0.0088124 | 0.0088124 | 0.0088124 | 0.0 | 2.14 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.26 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.13 Other | | 0.04401 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 351392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351392 -410.00737 -410.00737 -119.27729 21.517743 -55.557862 -323.79176 -410.00737 0 351400 -410.00786 -410.00786 23.733891 54.780259 -13.230398 29.651812 -410.00786 0 351500 -410.00801 -410.00801 -2.1384376 -2.1637231 0.75664097 -5.0082307 -410.00801 0 351600 -410.00801 -410.00801 0.4315744 1.1570039 -0.18618572 0.32390504 -410.00801 0 351700 -410.00801 -410.00801 -0.028837431 -0.030142517 0.012395235 -0.068765012 -410.00801 0 351800 -410.00801 -410.00801 2.6865581e-06 0.00011518304 -9.3958203e-05 -1.3165166e-05 -410.00801 0 351900 -410.00801 -410.00801 -3.1929605e-08 -3.0527433e-08 -4.3304511e-08 -2.1956871e-08 -410.00801 0 351959 -410.00801 -410.00801 3.17293e-08 3.9317854e-08 8.8949547e-09 4.6975092e-08 -410.00801 0 Loop time of 0.671705 on 1 procs for 567 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 = -410.007365524 -410.00801385 -410.00801385 Force two-norm initial, final = 0.301607 5.5758e-11 Force max component initial, final = 0.277335 4.0236e-11 Final line search alpha, max atom move = 1 4.0236e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55483 | 0.55483 | 0.55483 | 0.0 | 82.60 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 2.80 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 4.72 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.06569 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 351959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351959 -410.04654 -410.04654 -168.87269 45.628891 -77.348856 -474.8981 -410.04654 0 352000 -410.04773 -410.04773 -34.399992 -46.106449 -31.229773 -25.863753 -410.04773 0 352100 -410.04778 -410.04778 -0.57450581 3.3023988 0.25351481 -5.279431 -410.04778 0 352200 -410.04778 -410.04778 -0.58898516 -0.46375531 -0.63632029 -0.66687987 -410.04778 0 352300 -410.04778 -410.04778 -0.15691971 0.27814178 -0.65948726 -0.089413653 -410.04778 0 352349 -410.04778 -410.04778 0.039823055 0.0093504226 -0.011949982 0.12206872 -410.04778 0 Loop time of 0.489057 on 1 procs for 390 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 = -410.046535631 -410.047777871 -410.047777871 Force two-norm initial, final = 0.438111 0.00011668 Force max component initial, final = 0.406717 0.000104548 Final line search alpha, max atom move = 1 0.000104548 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40796 | 0.40796 | 0.40796 | 0.0 | 83.42 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 5.12 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 2.43 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.04358 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 352349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352349 -410.09566 -410.09566 -192.37766 108.08435 -92.065713 -593.15163 -410.09566 0 352400 -410.09746 -410.09746 32.251953 39.128848 22.39265 35.234361 -410.09746 0 352500 -410.09751 -410.09751 -0.061857774 -5.4819406 1.4514007 3.8449665 -410.09751 0 352600 -410.09751 -410.09751 0.62993419 2.621377 0.42908907 -1.1606635 -410.09751 0 352700 -410.09751 -410.09751 0.53869497 0.015685949 0.44851538 1.1518836 -410.09751 0 352800 -410.09751 -410.09751 -0.00051029584 0.00037517494 -0.0041126212 0.0022065587 -410.09751 0 352900 -410.09751 -410.09751 -0.00022373866 -0.00061615555 0.00013959715 -0.00019465758 -410.09751 0 353000 -410.09751 -410.09751 6.7639588e-06 2.4749266e-05 3.1197929e-05 -3.5655318e-05 -410.09751 0 353096 -410.09751 -410.09751 -1.2311712e-06 -8.8724605e-07 -3.867263e-07 -2.4195412e-06 -410.09751 0 Loop time of 0.660834 on 1 procs for 747 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 = -410.095659436 -410.097510562 -410.097510562 Force two-norm initial, final = 0.549812 2.23895e-09 Force max component initial, final = 0.507914 2.07203e-09 Final line search alpha, max atom move = 1 2.07203e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 81.89 Neigh | 0.029607 | 0.029607 | 0.029607 | 0.0 | 4.48 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.39 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06671 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 353096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353096 -410.15266 -410.15266 -199.76543 174.20624 -102.22982 -671.27272 -410.15266 0 353100 -410.15372 -410.15372 -800.29473 -1234.5159 -350.69438 -815.67391 -410.15372 0 353200 -410.15498 -410.15498 -1.6374421 -13.121655 -2.2352478 10.444576 -410.15498 0 353300 -410.155 -410.155 0.14808744 0.70713567 0.82348322 -1.0863566 -410.155 0 353400 -410.155 -410.155 -0.97847748 -1.565477 -1.0873527 -0.28260278 -410.155 0 353500 -410.155 -410.155 0.0029765873 -0.0031616221 -0.0061927326 0.018284117 -410.155 0 353600 -410.155 -410.155 0.00054432358 0.00037738279 0.0016300138 -0.00037442589 -410.155 0 353700 -410.155 -410.155 7.3590577e-05 -0.00021080208 0.00025000322 0.00018157059 -410.155 0 353800 -410.155 -410.155 1.217932e-07 2.6327747e-06 -8.7983061e-07 -1.3875645e-06 -410.155 0 353900 -410.155 -410.155 2.4901012e-09 1.273817e-09 -4.9214943e-09 1.1117981e-08 -410.155 0 353916 -410.155 -410.155 -5.2479264e-09 -6.8904381e-08 -1.2416092e-08 6.5576694e-08 -410.155 0 Loop time of 0.841126 on 1 procs for 820 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 = -410.152659374 -410.155000922 -410.155000922 Force two-norm initial, final = 0.629818 8.33104e-11 Force max component initial, final = 0.574709 5.89718e-11 Final line search alpha, max atom move = 1 5.89718e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 84.18 Neigh | 0.038739 | 0.038739 | 0.038739 | 0.0 | 4.61 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 2.84 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.06941 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 353916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353916 -410.21399 -410.21399 -200.12188 216.94026 -110.31295 -706.99295 -410.21399 0 354000 -410.21656 -410.21656 77.326271 54.339696 136.86837 40.770751 -410.21656 0 354100 -410.21659 -410.21659 -0.12711963 1.1102249 -0.76164125 -0.72994251 -410.21659 0 354200 -410.21659 -410.21659 0.050159833 0.083146763 0.077776813 -0.010444078 -410.21659 0 354300 -410.21659 -410.21659 0.0052793172 -0.037801803 -0.04794281 0.10158256 -410.21659 0 354400 -410.21659 -410.21659 3.2472614e-05 -1.8591196e-05 0.00012354195 -7.5329138e-06 -410.21659 0 354500 -410.21659 -410.21659 4.3473774e-06 4.0174108e-06 3.8115455e-06 5.213176e-06 -410.21659 0 354600 -410.21659 -410.21659 -2.7800925e-08 -2.5765589e-08 -5.2513102e-08 -5.1240833e-09 -410.21659 0 354620 -410.21659 -410.21659 -6.1454179e-09 -7.6285095e-09 -8.3521062e-09 -2.4556381e-09 -410.21659 0 Loop time of 0.60348 on 1 procs for 704 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 = -410.213992902 -410.21658902 -410.21658902 Force two-norm initial, final = 0.670332 1.04757e-11 Force max component initial, final = 0.605181 7.14843e-12 Final line search alpha, max atom move = 1 7.14843e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49062 | 0.49062 | 0.49062 | 0.0 | 81.30 Neigh | 0.031745 | 0.031745 | 0.031745 | 0.0 | 5.26 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 3.40 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.13 Other | | 0.05971 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 354620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354620 -410.27469 -410.27469 -189.95289 237.28493 -113.98296 -693.16064 -410.27469 0 354700 -410.27715 -410.27715 -11.032035 -11.264708 -28.702205 6.8708089 -410.27715 0 354800 -410.27717 -410.27717 -0.063447228 0.20816574 -0.46443847 0.065931038 -410.27717 0 354900 -410.27717 -410.27717 0.4551466 0.41955685 0.30568768 0.64019527 -410.27717 0 355000 -410.27717 -410.27717 -0.0095686277 0.054209393 -0.017002016 -0.06591326 -410.27717 0 355100 -410.27717 -410.27717 -0.024406879 -0.03505052 -0.015812793 -0.022357324 -410.27717 0 355183 -410.27717 -410.27717 0.00058896005 0.00058707404 0.00031053984 0.00086926626 -410.27717 0 Loop time of 0.664247 on 1 procs for 563 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 = -410.274686771 -410.277169578 -410.277169578 Force two-norm initial, final = 0.663226 2.65889e-06 Force max component initial, final = 0.593234 7.44087e-07 Final line search alpha, max atom move = 1 7.44087e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50204 | 0.50204 | 0.50204 | 0.0 | 75.58 Neigh | 0.028736 | 0.028736 | 0.028736 | 0.0 | 4.33 Comm | 0.033215 | 0.033215 | 0.033215 | 0.0 | 5.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.09952 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 60 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 : 355183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355183 -410.32841 -410.32841 -159.97193 241.00643 -107.85768 -613.06454 -410.32841 0 355200 -410.33011 -410.33011 2.7689696 0.2443087 78.04015 -69.97755 -410.33011 0 355300 -410.33032 -410.33032 -3.9814402 -3.5208594 -4.9218266 -3.5016346 -410.33032 0 355400 -410.33032 -410.33032 -0.91019543 -0.89036518 -1.0007899 -0.83943124 -410.33032 0 355500 -410.33032 -410.33032 -0.00087950629 -0.0018227761 0.0045665928 -0.0053823356 -410.33032 0 355600 -410.33032 -410.33032 -3.2535062e-06 7.8940669e-06 -5.5067802e-06 -1.2147805e-05 -410.33032 0 355700 -410.33032 -410.33032 -1.8358372e-08 -3.1753828e-08 -1.650068e-08 -6.820608e-09 -410.33032 0 355725 -410.33032 -410.33032 -3.4858639e-09 -1.0701347e-08 9.6778178e-09 -9.4340622e-09 -410.33032 0 Loop time of 0.642504 on 1 procs for 542 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 = -410.328408655 -410.330321833 -410.330321833 Force two-norm initial, final = 0.595155 1.86411e-11 Force max component initial, final = 0.524597 9.15346e-12 Final line search alpha, max atom move = 1 9.15346e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52379 | 0.52379 | 0.52379 | 0.0 | 81.52 Neigh | 0.028082 | 0.028082 | 0.028082 | 0.0 | 4.37 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 2.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.07331 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 355725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355725 -410.36782 -410.36782 -105.55275 224.97894 -90.809878 -450.82731 -410.36782 0 355800 -410.36882 -410.36882 6.9864995 -11.076889 66.141729 -34.105342 -410.36882 0 355900 -410.36883 -410.36883 0.27209007 -0.6611866 2.5559311 -1.0784743 -410.36883 0 356000 -410.36883 -410.36883 0.080773885 0.20629493 -0.29063439 0.32666111 -410.36883 0 356100 -410.36883 -410.36883 0.012520105 0.011668682 0.012958578 0.012933055 -410.36883 0 356200 -410.36883 -410.36883 8.9283255e-06 3.2837089e-06 1.4501254e-05 9.000014e-06 -410.36883 0 356282 -410.36883 -410.36883 1.3436142e-08 1.1477981e-08 1.9148277e-08 9.6821677e-09 -410.36883 0 Loop time of 0.588099 on 1 procs for 557 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 = -410.367822227 -410.368834951 -410.368834951 Force two-norm initial, final = 0.45408 2.27024e-11 Force max component initial, final = 0.385718 1.63827e-11 Final line search alpha, max atom move = 1 1.63827e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44667 | 0.44667 | 0.44667 | 0.0 | 75.95 Neigh | 0.05845 | 0.05845 | 0.05845 | 0.0 | 9.94 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 2.56 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.11 Other | | 0.06723 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 356282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356282 -410.38592 -410.38592 -29.967423 183.92856 -66.443468 -207.38736 -410.38592 0 356300 -410.38611 -410.38611 -20.580048 -14.529291 -39.214623 -7.9962283 -410.38611 0 356400 -410.38614 -410.38614 0.18083788 0.29250355 -0.11346556 0.36347564 -410.38614 0 356500 -410.38614 -410.38614 0.97760382 -0.064353991 1.412738 1.5844274 -410.38614 0 356600 -410.38614 -410.38614 -0.13228379 -0.58565552 0.031527014 0.15727712 -410.38614 0 356700 -410.38614 -410.38614 0.0036969356 -0.020015862 -0.023251893 0.054358562 -410.38614 0 356800 -410.38614 -410.38614 3.0575259e-05 1.265101e-05 5.0028956e-05 2.9045813e-05 -410.38614 0 356900 -410.38614 -410.38614 -2.8591931e-09 1.2662183e-07 -1.8274931e-07 4.7549898e-08 -410.38614 0 356975 -410.38614 -410.38614 -6.1508501e-09 -1.4658513e-08 1.2865305e-09 -5.0805677e-09 -410.38614 0 Loop time of 0.550015 on 1 procs for 693 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 = -410.38591753 -410.386141863 -410.386141863 Force two-norm initial, final = 0.24965 1.55974e-11 Force max component initial, final = 0.17742 1.2538e-11 Final line search alpha, max atom move = 1 1.2538e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45913 | 0.45913 | 0.45913 | 0.0 | 83.48 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.45 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.05304 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 356975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356975 -410.37825 -410.37825 55.540008 116.64522 -41.133754 91.10856 -410.37825 0 357000 -410.37835 -410.37835 1.4549084 11.727493 -4.6038679 -2.7588996 -410.37835 0 357100 -410.37836 -410.37836 -0.27381726 0.089689044 -0.34153011 -0.56961072 -410.37836 0 357200 -410.37836 -410.37836 -0.64254936 -0.46588454 -1.4159184 -0.045845106 -410.37836 0 357300 -410.37836 -410.37836 -0.23723105 0.13566318 -0.7438863 -0.10347003 -410.37836 0 357400 -410.37836 -410.37836 0.059634942 0.30250331 -0.19654516 0.072946676 -410.37836 0 357500 -410.37836 -410.37836 0.050990744 0.059497888 0.013555876 0.079918467 -410.37836 0 357600 -410.37836 -410.37836 0.01160876 0.0049624669 0.014812538 0.015051274 -410.37836 0 357700 -410.37836 -410.37836 -0.00060609566 -0.0020561401 -0.0021262366 0.0023640897 -410.37836 0 357779 -410.37836 -410.37836 -1.513442e-07 -1.5612392e-07 -1.5742949e-07 -1.4047919e-07 -410.37836 0 Loop time of 0.725848 on 1 procs for 804 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378253018 -410.378361101 -410.378361101 Force two-norm initial, final = 0.138461 2.67774e-10 Force max component initial, final = 0.0997874 1.3469e-10 Final line search alpha, max atom move = 1 1.3469e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62414 | 0.62414 | 0.62414 | 0.0 | 85.99 Neigh | 0.0029304 | 0.0029304 | 0.0029304 | 0.0 | 0.40 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 2.46 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.08011 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 357779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357779 -410.3448 -410.3448 136.08914 30.056287 -19.845701 398.05684 -410.3448 0 357800 -410.34562 -410.34562 5.0255444 16.398192 0.54165286 -1.863212 -410.34562 0 357900 -410.3457 -410.3457 -0.18955491 -1.6749567 0.38387783 0.72241416 -410.3457 0 358000 -410.3457 -410.3457 2.9620534 1.6816081 5.0643387 2.1402133 -410.3457 0 358100 -410.3457 -410.3457 -0.87737716 0.16761099 -0.90617757 -1.8935649 -410.3457 0 358200 -410.3457 -410.3457 -0.035309461 -0.044096573 0.0076446638 -0.069476475 -410.3457 0 358300 -410.3457 -410.3457 -1.4381594e-05 8.1724596e-05 4.0679499e-07 -0.00012527617 -410.3457 0 358400 -410.3457 -410.3457 -1.2303195e-07 -1.0574954e-06 -3.5478786e-07 1.0431874e-06 -410.3457 0 358500 -410.3457 -410.3457 5.1255838e-10 -1.4400559e-09 8.435276e-09 -5.4575449e-09 -410.3457 0 358547 -410.3457 -410.3457 8.0230915e-09 5.7107612e-09 3.1500833e-09 1.520843e-08 -410.3457 0 Loop time of 1.16377 on 1 procs for 768 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 = -410.344804572 -410.345696297 -410.345696297 Force two-norm initial, final = 0.363771 1.7267e-11 Force max component initial, final = 0.340543 1.301e-11 Final line search alpha, max atom move = 1 1.301e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99382 | 0.99382 | 0.99382 | 0.0 | 85.40 Neigh | 0.032335 | 0.032335 | 0.032335 | 0.0 | 2.78 Comm | 0.021297 | 0.021297 | 0.021297 | 0.0 | 1.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.1153 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 358547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358547 -410.28985 -410.28985 196.26524 -65.705812 -5.3952591 659.8968 -410.28985 0 358600 -410.29203 -410.29203 -24.323073 -27.569209 -30.050412 -15.349598 -410.29203 0 358700 -410.29206 -410.29206 -6.4928995 -1.1016403 -6.2170484 -12.16001 -410.29206 0 358800 -410.29207 -410.29207 -1.1994707 -0.24667405 -2.2611077 -1.0906303 -410.29207 0 358900 -410.29207 -410.29207 2.6262913 8.5396169 -0.74402359 0.083280579 -410.29207 0 359000 -410.29207 -410.29207 0.0011867374 0.039863722 -0.025254534 -0.011048975 -410.29207 0 359100 -410.29207 -410.29207 2.8820941e-05 3.3478381e-05 3.5507237e-05 1.7477205e-05 -410.29207 0 359200 -410.29207 -410.29207 2.6274071e-10 2.3228199e-08 3.5173583e-09 -2.5957335e-08 -410.29207 0 359300 -410.29207 -410.29207 3.71186e-08 2.0268451e-08 4.546386e-08 4.5623488e-08 -410.29207 0 359314 -410.29207 -410.29207 -3.3559222e-09 -3.5271374e-09 -1.8639057e-09 -4.6767236e-09 -410.29207 0 Loop time of 0.8192 on 1 procs for 767 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 = -410.289846851 -410.292068272 -410.292068272 Force two-norm initial, final = 0.600566 5.9959e-12 Force max component initial, final = 0.564611 4.00082e-12 Final line search alpha, max atom move = 1 4.00082e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 75.60 Neigh | 0.075362 | 0.075362 | 0.075362 | 0.0 | 9.20 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 2.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.1018 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 60 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 : 359314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359314 -410.21988 -410.21988 228.92217 -157.4324 2.9781841 841.22072 -410.21988 0 359400 -410.22333 -410.22333 -0.23720997 -4.0546079 0.20192123 3.1410568 -410.22333 0 359500 -410.22334 -410.22334 1.1576122 -1.2812086 0.51549785 4.2385475 -410.22334 0 359600 -410.22334 -410.22334 -0.83150478 -2.2248159 0.01643328 -0.28613173 -410.22334 0 359700 -410.22334 -410.22334 -0.028965317 -0.074711161 -0.12238954 0.11020475 -410.22334 0 359800 -410.22334 -410.22334 -0.024055807 -0.077244467 -0.061040891 0.066117936 -410.22334 0 359900 -410.22334 -410.22334 -3.1303417e-05 2.5035572e-05 2.5655638e-05 -0.00014460146 -410.22334 0 360000 -410.22334 -410.22334 -5.0276946e-05 -0.00012325736 -0.0003158884 0.00028831493 -410.22334 0 360100 -410.22334 -410.22334 -3.4494096e-08 -1.5332481e-07 -9.1410465e-08 1.4125299e-07 -410.22334 0 360117 -410.22334 -410.22334 3.4230874e-08 2.3548306e-08 3.8289729e-08 4.0854586e-08 -410.22334 0 Loop time of 0.912893 on 1 procs for 803 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 = -410.219880301 -410.22334254 -410.22334254 Force two-norm initial, final = 0.773402 5.22791e-11 Force max component initial, final = 0.719862 3.49537e-11 Final line search alpha, max atom move = 1 3.49537e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72575 | 0.72575 | 0.72575 | 0.0 | 79.50 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 3.22 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.45 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.1344 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 360117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360117 -410.14153 -410.14153 244.36062 -222.55553 11.359419 944.27795 -410.14153 0 360200 -410.14575 -410.14575 -2.1544452 -2.4929571 -3.1936319 -0.7767466 -410.14575 0 360300 -410.14577 -410.14577 1.080444 0.53576903 2.9820354 -0.27647232 -410.14577 0 360400 -410.14577 -410.14577 0.011265634 0.023532342 -0.025413029 0.03567759 -410.14577 0 360500 -410.14577 -410.14577 -0.0018378961 0.0051334759 0.0053503435 -0.015997508 -410.14577 0 360530 -410.14577 -410.14577 -0.0021560833 -0.0050191425 -0.002023757 0.00057464976 -410.14577 0 Loop time of 0.381143 on 1 procs for 413 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 = -410.141533904 -410.145767471 -410.145767471 Force two-norm initial, final = 0.875591 4.68465e-06 Force max component initial, final = 0.808195 4.29773e-06 Final line search alpha, max atom move = 1 4.29773e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29865 | 0.29865 | 0.29865 | 0.0 | 78.36 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 8.67 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 3.47 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03568 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 360530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360530 -410.0609 -410.0609 257.55664 -241.7443 23.564494 990.84974 -410.0609 0 360600 -410.06534 -410.06534 -0.22985874 -1.0172919 0.052496759 0.27521894 -410.06534 0 360700 -410.0654 -410.0654 -5.40883 -4.6284934 -6.1127847 -5.485212 -410.0654 0 360800 -410.0654 -410.0654 0.35507831 0.057731175 0.38393664 0.62356712 -410.0654 0 360900 -410.0654 -410.0654 -0.13945464 -0.32411938 0.055068642 -0.14931318 -410.0654 0 361000 -410.0654 -410.0654 -0.14976292 -0.13215582 -0.12290362 -0.19422933 -410.0654 0 361100 -410.0654 -410.0654 -0.070454296 0.2328509 -0.062903334 -0.38131045 -410.0654 0 361200 -410.0654 -410.0654 -0.028726276 -0.09205891 -0.0055045816 0.011384662 -410.0654 0 361300 -410.0654 -410.0654 -0.0028267237 -0.0029383537 -0.0032542288 -0.0022875884 -410.0654 0 361389 -410.0654 -410.0654 3.7298168e-06 2.2672349e-05 9.5742833e-05 -0.00010722573 -410.0654 0 Loop time of 0.874151 on 1 procs for 859 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 = -410.060901273 -410.065401426 -410.065401426 Force two-norm initial, final = 0.919278 2.38671e-07 Force max component initial, final = 0.848218 9.17716e-08 Final line search alpha, max atom move = 1 9.17716e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72199 | 0.72199 | 0.72199 | 0.0 | 82.59 Neigh | 0.031668 | 0.031668 | 0.031668 | 0.0 | 3.62 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 2.93 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.11 Other | | 0.09376 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 361389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361389 -409.98352 -409.98352 270.62725 -216.58575 35.961821 992.50567 -409.98352 0 361400 -409.98715 -409.98715 -36.990021 -74.674734 -34.348269 -1.9470608 -409.98715 0 361500 -409.98782 -409.98782 -6.5418454 -27.34055 -0.50390684 8.2189206 -409.98782 0 361600 -409.98785 -409.98785 -0.72210171 0.98652955 -4.7748883 1.6220536 -409.98785 0 361700 -409.98785 -409.98785 0.012978542 0.056286941 -0.029211722 0.011860407 -409.98785 0 361800 -409.98785 -409.98785 0.00048266161 0.00039153469 0.00051680542 0.00053964473 -409.98785 0 361814 -409.98785 -409.98785 0.00048899509 0.00027242028 0.0015376625 -0.00034309753 -409.98785 0 Loop time of 0.393081 on 1 procs for 425 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983517481 -409.987845599 -409.987845599 Force two-norm initial, final = 0.914193 2.07048e-06 Force max component initial, final = 0.849813 1.31685e-06 Final line search alpha, max atom move = 1 1.31685e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30475 | 0.30475 | 0.30475 | 0.0 | 77.53 Neigh | 0.037309 | 0.037309 | 0.037309 | 0.0 | 9.49 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.55 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03652 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 361814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361814 -409.91395 -409.91395 274.88151 -164.37304 42.520951 946.49662 -409.91395 0 361900 -409.91771 -409.91771 -0.97817659 2.006866 5.9625493 -10.903945 -409.91771 0 362000 -409.91773 -409.91773 -0.28414983 0.65962039 0.50795249 -2.0200224 -409.91773 0 362100 -409.91773 -409.91773 -0.55101088 -0.57897405 -0.69334383 -0.38071475 -409.91773 0 362200 -409.91773 -409.91773 -0.17086673 -0.48697788 0.091021181 -0.11664349 -409.91773 0 362300 -409.91773 -409.91773 -0.0060459784 -0.0067496748 -0.005100006 -0.0062882544 -409.91773 0 362400 -409.91773 -409.91773 -8.3174264e-05 8.0907438e-05 -0.00023231706 -9.8113169e-05 -409.91773 0 362500 -409.91773 -409.91773 -1.0964764e-07 -3.1888019e-07 -2.1667205e-07 2.0660932e-07 -409.91773 0 362519 -409.91773 -409.91773 1.5644188e-08 9.5718633e-10 1.3659168e-07 -9.0616309e-08 -409.91773 0 Loop time of 0.741509 on 1 procs for 705 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 = -409.913948155 -409.917728859 -409.917728859 Force two-norm initial, final = 0.863108 4.91737e-10 Force max component initial, final = 0.810605 1.17007e-10 Final line search alpha, max atom move = 1 1.17007e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5974 | 0.5974 | 0.5974 | 0.0 | 80.57 Neigh | 0.032863 | 0.032863 | 0.032863 | 0.0 | 4.43 Comm | 0.046101 | 0.046101 | 0.046101 | 0.0 | 6.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.11 Other | | 0.06422 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 71 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 : 362519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362519 -409.8551 -409.8551 261.12947 -105.64625 39.186162 849.8485 -409.8551 0 362600 -409.85803 -409.85803 9.4298363 9.5327899 5.2864724 13.470247 -409.85803 0 362700 -409.85806 -409.85806 1.8516906 1.7746953 1.7905081 1.9898684 -409.85806 0 362800 -409.85806 -409.85806 -0.91982526 -0.65190663 -0.74078958 -1.3667796 -409.85806 0 362900 -409.85806 -409.85806 0.15578713 -1.2969474 0.46766469 1.2966441 -409.85806 0 362969 -409.85806 -409.85806 0.0057945213 0.016989717 -0.0087329028 0.0091267498 -409.85806 0 Loop time of 0.508802 on 1 procs for 450 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 = -409.855102274 -409.858063591 -409.858063591 Force two-norm initial, final = 0.76827 1.87631e-05 Force max component initial, final = 0.728007 1.45589e-05 Final line search alpha, max atom move = 1 1.45589e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41504 | 0.41504 | 0.41504 | 0.0 | 81.57 Neigh | 0.037657 | 0.037657 | 0.037657 | 0.0 | 7.40 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.81 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04124 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 83 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 : 362969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362969 -409.808 -409.808 225.38342 -62.941151 27.348367 711.74303 -409.808 0 363000 -409.80992 -409.80992 10.903664 14.285331 8.0783498 10.347312 -409.80992 0 363100 -409.81003 -409.81003 -0.7729202 -1.2580004 -4.8439397 3.7831795 -409.81003 0 363200 -409.81003 -409.81003 0.77319747 0.13581501 1.1333592 1.0504182 -409.81003 0 363300 -409.81003 -409.81003 -0.19934593 -0.18734961 -0.17929742 -0.23139075 -409.81003 0 363400 -409.81003 -409.81003 0.023007249 0.016521883 0.019252707 0.033247157 -409.81003 0 363500 -409.81003 -409.81003 -2.0189095e-06 -6.2451149e-07 -3.0534032e-06 -2.3788138e-06 -409.81003 0 363600 -409.81003 -409.81003 -7.0284141e-09 -3.1303462e-09 5.0697e-08 -6.8651896e-08 -409.81003 0 363700 -409.81003 -409.81003 1.2620452e-08 1.7077532e-08 8.497651e-09 1.2286172e-08 -409.81003 0 363759 -409.81003 -409.81003 2.1684702e-09 2.5117437e-09 -1.0899749e-10 4.1026642e-09 -409.81003 0 Loop time of 0.80222 on 1 procs for 790 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 = -409.807995781 -409.810034236 -409.810034236 Force two-norm initial, final = 0.639946 6.14417e-12 Force max component initial, final = 0.609844 3.51502e-12 Final line search alpha, max atom move = 1 3.51502e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68334 | 0.68334 | 0.68334 | 0.0 | 85.18 Neigh | 0.026913 | 0.026913 | 0.026913 | 0.0 | 3.35 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.06808 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 363759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363759 -409.77248 -409.77248 173.29318 -43.472513 12.727348 550.62472 -409.77248 0 363800 -409.77363 -409.77363 -18.678473 -61.038721 -5.0218339 10.025136 -409.77363 0 363900 -409.77368 -409.77368 -0.069997164 -0.90342269 0.40790064 0.28553056 -409.77368 0 364000 -409.77368 -409.77368 -0.17073732 -0.79996424 0.30982601 -0.022073738 -409.77368 0 364100 -409.77368 -409.77368 -0.41718266 -0.28894521 -0.27107424 -0.69152853 -409.77368 0 364200 -409.77368 -409.77368 -0.060094174 -0.059145023 -0.074779773 -0.046357726 -409.77368 0 364300 -409.77368 -409.77368 2.8377936e-06 -0.0001129845 0.00015374567 -3.2247792e-05 -409.77368 0 364400 -409.77368 -409.77368 1.0029777e-06 1.104282e-06 8.5388773e-07 1.0507634e-06 -409.77368 0 364481 -409.77368 -409.77368 2.2003181e-08 1.6104304e-08 2.3454714e-08 2.6450525e-08 -409.77368 0 Loop time of 0.737931 on 1 procs for 722 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 = -409.772483408 -409.773679389 -409.773679389 Force two-norm initial, final = 0.49358 4.43296e-11 Force max component initial, final = 0.471888 2.26669e-11 Final line search alpha, max atom move = 1 2.26669e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60467 | 0.60467 | 0.60467 | 0.0 | 81.94 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 3.60 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 3.48 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.07998 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 364481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364481 -409.74854 -409.74854 117.14858 -33.640218 2.7914361 382.29452 -409.74854 0 364500 -409.74903 -409.74903 42.588568 -30.728021 86.544576 71.949149 -409.74903 0 364600 -409.7491 -409.7491 -0.074939684 -0.85810001 0.82035181 -0.18707086 -409.7491 0 364700 -409.7491 -409.7491 -0.1448188 -0.1158331 -0.1047188 -0.21390451 -409.7491 0 364800 -409.7491 -409.7491 -0.023956265 -0.04826177 0.032746916 -0.056353941 -409.7491 0 364900 -409.7491 -409.7491 -0.00016981633 0.009126809 -0.010211841 0.00057558294 -409.7491 0 365000 -409.7491 -409.7491 -4.1194853e-07 -5.7988677e-06 4.3765265e-06 1.8649562e-07 -409.7491 0 365100 -409.7491 -409.7491 -2.5455599e-09 6.5168962e-11 1.5890914e-09 -9.2909401e-09 -409.7491 0 365200 -409.7491 -409.7491 1.0573765e-08 -2.4267364e-10 1.3771616e-08 1.8192352e-08 -409.7491 0 365235 -409.7491 -409.7491 -3.4104429e-09 -2.2130735e-09 -5.485598e-09 -2.5326572e-09 -409.7491 0 Loop time of 0.917876 on 1 procs for 754 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 = -409.748543184 -409.749098034 -409.749098034 Force two-norm initial, final = 0.341789 7.57015e-12 Force max component initial, final = 0.32768 4.70252e-12 Final line search alpha, max atom move = 1 4.70252e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73332 | 0.73332 | 0.73332 | 0.0 | 79.89 Neigh | 0.027284 | 0.027284 | 0.027284 | 0.0 | 2.97 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 2.56 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.1327 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 365235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365235 -409.73692 -409.73692 67.636736 -12.677879 0.41730367 215.17078 -409.73692 0 365300 -409.73708 -409.73708 -5.4042033 1.9879493 -14.237512 -3.9630471 -409.73708 0 365400 -409.73708 -409.73708 0.030365537 0.73041427 -0.29596217 -0.34335549 -409.73708 0 365500 -409.73708 -409.73708 0.0045581331 0.016862039 -0.021904061 0.018716421 -409.73708 0 365503 -409.73708 -409.73708 -0.0049523721 -0.010810744 -0.0054568508 0.0014104784 -409.73708 0 Loop time of 0.430819 on 1 procs for 268 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 = -409.73692461 -409.737084484 -409.737084484 Force two-norm initial, final = 0.190764 1.57596e-05 Force max component initial, final = 0.184452 9.26802e-06 Final line search alpha, max atom move = 1 9.26802e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35485 | 0.35485 | 0.35485 | 0.0 | 82.37 Neigh | 0.040682 | 0.040682 | 0.040682 | 0.0 | 9.44 Comm | 0.0086977 | 0.0086977 | 0.0086977 | 0.0 | 2.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.08 Other | | 0.02618 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 365503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365503 -409.73835 -409.73835 26.577905 26.282686 2.5336066 50.917421 -409.73835 0 365600 -409.73837 -409.73837 0.255346 0.25133004 0.14423901 0.37046894 -409.73837 0 365700 -409.73837 -409.73837 0.19894737 0.32753183 0.070787944 0.19852234 -409.73837 0 365800 -409.73837 -409.73837 0.049558236 0.020736386 0.078697774 0.04924055 -409.73837 0 365900 -409.73837 -409.73837 2.1619608e-05 -0.0022801608 0.002382382 -3.7362385e-05 -409.73837 0 365968 -409.73837 -409.73837 5.3848436e-06 4.8190566e-06 4.9640636e-06 6.3714108e-06 -409.73837 0 Loop time of 0.410692 on 1 procs for 465 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 = -409.73835315 -409.73836591 -409.73836591 Force two-norm initial, final = 0.050853 8.09299e-09 Force max component initial, final = 0.0436508 5.46213e-09 Final line search alpha, max atom move = 1 5.46213e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34947 | 0.34947 | 0.34947 | 0.0 | 85.09 Neigh | 0.0032191 | 0.0032191 | 0.0032191 | 0.0 | 0.78 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 3.28 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.13 Other | | 0.04393 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 365968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365968 -409.75244 -409.75244 -19.104543 56.274758 3.8134522 -117.40184 -409.75244 0 366000 -409.75255 -409.75255 12.464324 26.598431 1.8448669 8.9496743 -409.75255 0 366100 -409.75255 -409.75255 -2.1268105 -0.41361201 -2.9218382 -3.0449812 -409.75255 0 366200 -409.75255 -409.75255 -0.14687621 1.1124439 -0.66467505 -0.88839747 -409.75255 0 366300 -409.75255 -409.75255 -0.08495754 -0.17876216 -0.07293133 -0.0031791355 -409.75255 0 366400 -409.75255 -409.75255 -0.0009316666 -0.00052782124 -0.0013279771 -0.00093920143 -409.75255 0 366496 -409.75255 -409.75255 5.5310628e-08 6.5558643e-06 -1.9503225e-06 -4.4396099e-06 -409.75255 0 Loop time of 0.691569 on 1 procs for 528 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 = -409.752444477 -409.752552971 -409.752552971 Force two-norm initial, final = 0.120515 7.03322e-09 Force max component initial, final = 0.100649 5.62005e-09 Final line search alpha, max atom move = 1 5.62005e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 77.56 Neigh | 0.015875 | 0.015875 | 0.015875 | 0.0 | 2.30 Comm | 0.040676 | 0.040676 | 0.040676 | 0.0 | 5.88 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.09794 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 366496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366496 -409.77792 -409.77792 -79.001482 59.733168 -0.44473887 -296.29287 -409.77792 0 366500 -409.7782 -409.7782 -320.53977 -429.10312 -201.1973 -331.3189 -409.7782 0 366600 -409.77838 -409.77838 0.64065994 0.56706507 0.71466481 0.64024994 -409.77838 0 366700 -409.77838 -409.77838 -0.10225386 -0.1205911 0.30098223 -0.48715272 -409.77838 0 366800 -409.77838 -409.77838 -0.02313063 0.047746817 -0.1009274 -0.016211307 -409.77838 0 366900 -409.77838 -409.77838 -0.0011428929 -0.0013703635 -0.0010383197 -0.0010199955 -409.77838 0 367000 -409.77838 -409.77838 1.4757995e-06 1.0248739e-07 1.4588791e-06 2.8660319e-06 -409.77838 0 367020 -409.77838 -409.77838 2.3232157e-07 3.7198693e-07 8.7391107e-08 2.3758668e-07 -409.77838 0 Loop time of 0.666316 on 1 procs for 524 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 = -409.777915632 -409.77838097 -409.77838097 Force two-norm initial, final = 0.273921 3.87223e-10 Force max component initial, final = 0.254007 3.1886e-10 Final line search alpha, max atom move = 1 3.1886e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 81.79 Neigh | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.46 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.39 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.08825 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 367020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367020 -409.81396 -409.81396 -147.64352 53.488815 -12.043172 -484.37621 -409.81396 0 367100 -409.81507 -409.81507 -1.8090795 -1.0168097 -3.4840975 -0.92633126 -409.81507 0 367200 -409.81507 -409.81507 1.0194024 0.64226634 0.24342655 2.1725142 -409.81507 0 367300 -409.81507 -409.81507 1.215708 0.62413002 1.5126368 1.5103573 -409.81507 0 367400 -409.81507 -409.81507 -1.2793468 -1.7640391 -1.1839409 -0.89006046 -409.81507 0 367500 -409.81507 -409.81507 -0.14990666 -0.18037557 -0.21783233 -0.051512087 -409.81507 0 367600 -409.81507 -409.81507 0.00096553527 0.00053982196 0.0013713422 0.00098544168 -409.81507 0 367700 -409.81507 -409.81507 5.9568121e-07 1.0324237e-06 6.8220628e-07 7.2413614e-08 -409.81507 0 367800 -409.81507 -409.81507 -9.0205757e-08 -1.43228e-07 -1.7117947e-07 4.3790202e-08 -409.81507 0 367814 -409.81507 -409.81507 4.4787378e-09 1.5425638e-08 3.3368647e-10 -2.323111e-09 -409.81507 0 Loop time of 1.29152 on 1 procs for 794 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 = -409.81396295 -409.815068373 -409.815068373 Force two-norm initial, final = 0.438289 1.71381e-11 Force max component initial, final = 0.415214 1.32206e-11 Final line search alpha, max atom move = 1 1.32206e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 84.23 Neigh | 0.029198 | 0.029198 | 0.029198 | 0.0 | 2.26 Comm | 0.060599 | 0.060599 | 0.060599 | 0.0 | 4.69 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1129 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 367814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367814 -409.86097 -409.86097 -213.50191 56.837416 -27.393391 -669.94975 -409.86097 0 367900 -409.86297 -409.86297 3.5239964 8.8803627 -5.0322071 6.7238337 -409.86297 0 368000 -409.86298 -409.86298 -1.0815971 -0.16684176 0.25454083 -3.3324904 -409.86298 0 368100 -409.86298 -409.86298 -0.21788607 0.12767005 -0.72168203 -0.05964625 -409.86298 0 368200 -409.86298 -409.86298 -0.0084177079 0.049927451 0.01128816 -0.086468734 -409.86298 0 368300 -409.86298 -409.86298 -0.0030564237 -0.0022711838 -0.0012013588 -0.0056967285 -409.86298 0 368400 -409.86298 -409.86298 -1.3122259e-06 -4.0679086e-06 -3.8104232e-07 5.122731e-07 -409.86298 0 368500 -409.86298 -409.86298 4.7830215e-08 7.7161227e-08 1.7656826e-07 -1.1023885e-07 -409.86298 0 368588 -409.86298 -409.86298 8.2427245e-09 1.0577629e-08 6.8848579e-09 7.2656869e-09 -409.86298 0 Loop time of 0.611648 on 1 procs for 774 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 = -409.860974954 -409.862977993 -409.862977993 Force two-norm initial, final = 0.602294 1.64141e-11 Force max component initial, final = 0.574209 9.06358e-12 Final line search alpha, max atom move = 1 9.06358e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51131 | 0.51131 | 0.51131 | 0.0 | 83.60 Neigh | 0.018176 | 0.018176 | 0.018176 | 0.0 | 2.97 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 3.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.06096 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 368588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368588 -409.91962 -409.91962 -261.16516 82.49983 -38.962281 -827.03304 -409.91962 0 368600 -409.92209 -409.92209 -16.421239 -18.503322 -25.394055 -5.3663409 -409.92209 0 368700 -409.92262 -409.92262 20.761013 32.940367 10.097751 19.24492 -409.92262 0 368800 -409.92262 -409.92262 0.10635352 -1.0287877 -0.089852728 1.437701 -409.92262 0 368900 -409.92262 -409.92262 0.060050994 0.055828465 0.064177927 0.060146589 -409.92262 0 368911 -409.92262 -409.92262 -0.033308177 -0.068045923 0.043218103 -0.07509671 -409.92262 0 Loop time of 0.468016 on 1 procs for 323 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 = -409.919620591 -409.922623659 -409.922623659 Force two-norm initial, final = 0.743217 9.8297e-05 Force max component initial, final = 0.7087 6.43588e-05 Final line search alpha, max atom move = 1 6.43588e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37418 | 0.37418 | 0.37418 | 0.0 | 79.95 Neigh | 0.053938 | 0.053938 | 0.053938 | 0.0 | 11.52 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.08 Other | | 0.02869 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 368911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368911 -409.98932 -409.98932 -282.78779 125.17259 -41.418319 -932.11763 -409.98932 0 369000 -409.99314 -409.99314 -1.5941529 -20.838054 5.9521359 10.103459 -409.99314 0 369100 -409.99318 -409.99318 3.3483538 3.9368126 2.9471279 3.1611209 -409.99318 0 369200 -409.99319 -409.99319 0.072912915 0.47868512 -0.68249896 0.42255258 -409.99319 0 369300 -409.99319 -409.99319 0.0077127068 -0.021196627 0.034001986 0.010332761 -409.99319 0 369361 -409.99319 -409.99319 -0.00017596166 -0.00013301814 -0.00014995687 -0.00024490997 -409.99319 0 Loop time of 0.511987 on 1 procs for 450 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 = -409.989319949 -409.993185234 -409.993185234 Force two-norm initial, final = 0.840846 3.23265e-07 Force max component initial, final = 0.798553 2.09848e-07 Final line search alpha, max atom move = 1 2.09848e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38839 | 0.38839 | 0.38839 | 0.0 | 75.86 Neigh | 0.052181 | 0.052181 | 0.052181 | 0.0 | 10.19 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 3.08 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.09 Other | | 0.05508 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 369361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369361 -410.0674 -410.0674 -281.81566 168.00976 -34.912805 -978.54392 -410.0674 0 369400 -410.07163 -410.07163 -8.5959891 -2.8884587 57.998951 -80.898459 -410.07163 0 369500 -410.0718 -410.0718 2.5619812 2.4308015 -0.25396266 5.5091047 -410.0718 0 369600 -410.07181 -410.07181 -1.0824639 -1.5328272 -1.3389585 -0.37560597 -410.07181 0 369700 -410.07181 -410.07181 -0.032035 -0.16346789 0.0084881839 0.058874702 -410.07181 0 369735 -410.07181 -410.07181 -0.009556713 -0.018269203 -0.03818869 0.027787754 -410.07181 0 Loop time of 0.340169 on 1 procs for 374 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 = -410.067402437 -410.071805888 -410.071805888 Force two-norm initial, final = 0.888407 4.42904e-05 Force max component initial, final = 0.838106 3.27001e-05 Final line search alpha, max atom move = 1 3.27001e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26084 | 0.26084 | 0.26084 | 0.0 | 76.68 Neigh | 0.033796 | 0.033796 | 0.033796 | 0.0 | 9.94 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.63 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.0327 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 369735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369735 -410.14935 -410.14935 -268.41102 192.92003 -25.183964 -972.96914 -410.14935 0 369800 -410.1538 -410.1538 -8.5754225 -2.3184486 3.1021148 -26.509934 -410.1538 0 369900 -410.15388 -410.15388 3.459727 0.5232839 2.1677407 7.6881564 -410.15388 0 370000 -410.15388 -410.15388 0.35862175 0.19687529 0.32026368 0.55872627 -410.15388 0 370100 -410.15388 -410.15388 -0.015507986 0.0097261665 -0.033696335 -0.022553789 -410.15388 0 370200 -410.15388 -410.15388 -0.003423694 0.025358743 -0.018849203 -0.016780622 -410.15388 0 370300 -410.15388 -410.15388 -0.00047137966 -0.00021604537 0.0034731996 -0.0046712932 -410.15388 0 370400 -410.15388 -410.15388 -8.5761907e-05 0.00046587828 -0.00021161089 -0.00051155312 -410.15388 0 370500 -410.15388 -410.15388 7.385467e-08 8.3823999e-08 6.3828407e-08 7.3911604e-08 -410.15388 0 370526 -410.15388 -410.15388 -4.9082081e-08 1.5968879e-08 3.4948433e-08 -1.9816355e-07 -410.15388 0 Loop time of 1.05769 on 1 procs for 791 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 = -410.149352876 -410.153884177 -410.153884177 Force two-norm initial, final = 0.888648 1.75984e-10 Force max component initial, final = 0.833119 1.69717e-10 Final line search alpha, max atom move = 1 1.69717e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88488 | 0.88488 | 0.88488 | 0.0 | 83.66 Neigh | 0.051234 | 0.051234 | 0.051234 | 0.0 | 4.84 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 2.39 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.09522 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 370526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370526 -410.22948 -410.22948 -253.43818 181.82349 -20.020983 -922.11704 -410.22948 0 370600 -410.23362 -410.23362 -12.178703 5.3706095 -32.499916 -9.4068013 -410.23362 0 370700 -410.23368 -410.23368 2.0612488 1.937692 0.7826327 3.4634217 -410.23368 0 370800 -410.23368 -410.23368 0.11761069 0.091429316 0.22635899 0.03504375 -410.23368 0 370900 -410.23368 -410.23368 -0.02609772 0.11722683 0.055320774 -0.25084076 -410.23368 0 371000 -410.23368 -410.23368 -0.034480587 0.063931653 -0.18757767 0.020204252 -410.23368 0 371100 -410.23368 -410.23368 0.0010606166 -0.00028623371 -0.010926808 0.014394891 -410.23368 0 371200 -410.23368 -410.23368 0.0078635933 0.0056171382 0.010989052 0.0069845897 -410.23368 0 371300 -410.23368 -410.23368 -1.3040948e-07 -3.9667498e-07 1.255759e-07 -1.2012936e-07 -410.23368 0 371301 -410.23368 -410.23368 7.6037578e-08 -1.9652312e-07 -6.6394525e-08 4.9103038e-07 -410.23368 0 Loop time of 0.885912 on 1 procs for 775 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 = -410.229476873 -410.233684936 -410.233684936 Force two-norm initial, final = 0.843068 1.07923e-09 Force max component initial, final = 0.789388 4.20446e-10 Final line search alpha, max atom move = 1 4.20446e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72873 | 0.72873 | 0.72873 | 0.0 | 82.26 Neigh | 0.036757 | 0.036757 | 0.036757 | 0.0 | 4.15 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 2.71 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.09539 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 371301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371301 -410.30143 -410.30143 -237.46866 130.08207 -22.667937 -819.82011 -410.30143 0 371400 -410.30482 -410.30482 7.6790176 -0.80109329 13.162911 10.675235 -410.30482 0 371500 -410.30482 -410.30482 0.31602071 0.16936985 0.42538623 0.35330604 -410.30482 0 371600 -410.30482 -410.30482 0.054428441 -0.033833423 0.17847499 0.018643757 -410.30482 0 371700 -410.30482 -410.30482 -0.0053264193 -0.0069941125 -0.0089486931 -3.645233e-05 -410.30482 0 371800 -410.30482 -410.30482 -0.010242838 -0.010413898 -0.0096568834 -0.010657732 -410.30482 0 Loop time of 0.420153 on 1 procs for 499 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 = -410.301432243 -410.304819745 -410.304819745 Force two-norm initial, final = 0.745444 1.52063e-05 Force max component initial, final = 0.701661 9.12349e-06 Final line search alpha, max atom move = 1 9.12349e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34216 | 0.34216 | 0.34216 | 0.0 | 81.44 Neigh | 0.020758 | 0.020758 | 0.020758 | 0.0 | 4.94 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 3.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.12 Other | | 0.04208 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 52 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 : 371800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371800 -410.35848 -410.35848 -207.02081 51.922589 -24.558457 -648.42657 -410.35848 0 371900 -410.36061 -410.36061 -25.83269 -36.185289 -25.416685 -15.896097 -410.36061 0 372000 -410.36061 -410.36061 1.1223804 -2.8974388 1.8956918 4.3688882 -410.36061 0 372100 -410.36061 -410.36061 0.44916839 -0.43096684 1.9161193 -0.13764734 -410.36061 0 372200 -410.36061 -410.36061 -0.48878965 -0.74370574 -0.28789446 -0.43476875 -410.36061 0 372300 -410.36061 -410.36061 -0.0007090706 -0.00081117608 -0.0025376316 0.0012215959 -410.36061 0 372400 -410.36061 -410.36061 -0.0012785844 -0.0011349678 -0.0019008774 -0.00079990803 -410.36061 0 372452 -410.36061 -410.36061 -8.5000849e-06 -3.0547268e-06 -3.1477039e-05 9.0315113e-06 -410.36061 0 Loop time of 0.629019 on 1 procs for 652 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 = -410.358483695 -410.360612848 -410.360612848 Force two-norm initial, final = 0.584872 8.05542e-08 Force max component initial, final = 0.554858 2.69305e-08 Final line search alpha, max atom move = 1 2.69305e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50198 | 0.50198 | 0.50198 | 0.0 | 79.80 Neigh | 0.027697 | 0.027697 | 0.027697 | 0.0 | 4.40 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.07959 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 372452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372452 -410.39412 -410.39412 -149.12181 -33.457377 -13.768397 -400.13965 -410.39412 0 372500 -410.3949 -410.3949 -6.2460379 -19.926795 -4.0541158 5.2427971 -410.3949 0 372600 -410.39493 -410.39493 -3.5148863 -9.3701709 -2.2845524 1.1100645 -410.39493 0 372700 -410.39494 -410.39494 -0.34240789 -0.3936329 0.055372655 -0.68896344 -410.39494 0 372800 -410.39494 -410.39494 -0.17876379 -0.095733164 -0.42042761 -0.020130589 -410.39494 0 372900 -410.39494 -410.39494 -0.029639694 0.060722308 -0.082321222 -0.067320168 -410.39494 0 373000 -410.39494 -410.39494 -0.0039166736 -0.003931574 -0.0049005005 -0.0029179464 -410.39494 0 373067 -410.39494 -410.39494 0.0001542752 0.0001359999 0.00021991596 0.00010690973 -410.39494 0 Loop time of 0.542279 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 = -410.394115466 -410.394935688 -410.394935688 Force two-norm initial, final = 0.361287 2.49061e-07 Force max component initial, final = 0.34234 1.88125e-07 Final line search alpha, max atom move = 1 1.88125e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44592 | 0.44592 | 0.44592 | 0.0 | 82.23 Neigh | 0.019219 | 0.019219 | 0.019219 | 0.0 | 3.54 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.51 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Other | | 0.0573 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 373067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373067 -410.40385 -410.40385 -66.975141 -114.71854 12.438211 -98.645095 -410.40385 0 373100 -410.40393 -410.40393 -9.5200125 -16.832319 -5.7694309 -5.9582872 -410.40393 0 373200 -410.40393 -410.40393 -0.98964609 3.0343215 -1.8202468 -4.1830131 -410.40393 0 373300 -410.40393 -410.40393 -3.0863936 -2.2478848 -3.2533579 -3.7579383 -410.40393 0 373400 -410.40393 -410.40393 -0.25907163 -0.47621916 0.35946346 -0.66045919 -410.40393 0 373500 -410.40393 -410.40393 -0.001969193 -0.023821072 0.0018680368 0.016045456 -410.40393 0 373600 -410.40393 -410.40393 -5.1444038e-05 -0.00065551842 0.00021251606 0.00028867025 -410.40393 0 373700 -410.40393 -410.40393 -8.8108399e-05 -0.00014194532 -4.6822823e-05 -7.5557055e-05 -410.40393 0 373729 -410.40393 -410.40393 4.4089987e-06 -1.651909e-05 1.9067522e-05 1.0678564e-05 -410.40393 0 Loop time of 0.648927 on 1 procs for 662 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 = -410.403846194 -410.403931519 -410.403931519 Force two-norm initial, final = 0.134614 2.37065e-08 Force max component initial, final = 0.098136 1.63099e-08 Final line search alpha, max atom move = 1 1.63099e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53861 | 0.53861 | 0.53861 | 0.0 | 83.00 Neigh | 0.0064096 | 0.0064096 | 0.0064096 | 0.0 | 0.99 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 6.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.10 Other | | 0.05945 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 373729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373729 -410.38734 -410.38734 22.485986 -185.24605 48.582372 204.12164 -410.38734 0 373800 -410.3876 -410.3876 1.018168 1.4054112 0.27560658 1.3734862 -410.3876 0 373900 -410.38761 -410.38761 0.19586688 0.10106463 0.29589203 0.19064399 -410.38761 0 374000 -410.38761 -410.38761 0.028823809 0.038714703 0.030131157 0.017625566 -410.38761 0 374100 -410.38761 -410.38761 0.0030004063 -0.038567006 0.01750172 0.030066505 -410.38761 0 374200 -410.38761 -410.38761 4.439932e-06 2.9736319e-05 -1.2589244e-05 -3.8272793e-06 -410.38761 0 374300 -410.38761 -410.38761 -1.0432337e-09 -3.0019022e-09 -5.0587162e-09 4.9309172e-09 -410.38761 0 374323 -410.38761 -410.38761 4.0274083e-08 4.4423558e-08 2.5116439e-08 5.1282253e-08 -410.38761 0 Loop time of 0.817163 on 1 procs for 594 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 = -410.387344809 -410.38760715 -410.38760715 Force two-norm initial, final = 0.247956 6.44002e-11 Force max component initial, final = 0.174607 4.3863e-11 Final line search alpha, max atom move = 1 4.3863e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73083 | 0.73083 | 0.73083 | 0.0 | 89.44 Neigh | 0.0064762 | 0.0064762 | 0.0064762 | 0.0 | 0.79 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 2.43 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.07 Other | | 0.05923 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 374323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374323 -410.34873 -410.34873 99.026408 -240.78601 85.57315 452.29209 -410.34873 0 374400 -410.3498 -410.3498 12.154376 -3.2142658 5.0063124 34.671081 -410.3498 0 374500 -410.34981 -410.34981 1.7488053 -0.24714447 2.2429227 3.2506376 -410.34981 0 374600 -410.34981 -410.34981 0.55088395 0.046550527 0.49721438 1.1088869 -410.34981 0 374700 -410.34981 -410.34981 0.0073894344 0.010788989 -0.03842457 0.049803884 -410.34981 0 374800 -410.34981 -410.34981 1.5710095e-05 -1.6759741e-05 3.5365413e-05 2.8524612e-05 -410.34981 0 374900 -410.34981 -410.34981 2.078955e-06 2.9973655e-06 3.7050298e-06 -4.6553024e-07 -410.34981 0 375000 -410.34981 -410.34981 4.0430227e-08 -1.2960976e-08 2.7552278e-08 1.0669938e-07 -410.34981 0 375021 -410.34981 -410.34981 -1.8235873e-09 -3.5888887e-10 1.581327e-10 -5.2700057e-09 -410.34981 0 Loop time of 0.72364 on 1 procs for 698 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 = -410.348732861 -410.349808271 -410.349808271 Force two-norm initial, final = 0.464382 7.40859e-12 Force max component initial, final = 0.386901 4.50741e-12 Final line search alpha, max atom move = 1 4.50741e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 79.20 Neigh | 0.042539 | 0.042539 | 0.042539 | 0.0 | 5.88 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.11 Other | | 0.08616 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 375021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375021 -410.29471 -410.29471 152.06293 -277.15514 114.63042 618.7135 -410.29471 0 375100 -410.29665 -410.29665 2.8868224 0.80828243 6.262717 1.5894678 -410.29665 0 375200 -410.29666 -410.29666 -0.14603162 -0.24810792 -0.16316187 -0.026825061 -410.29666 0 375300 -410.29666 -410.29666 0.21510953 0.11483039 0.30968645 0.22081175 -410.29666 0 375400 -410.29666 -410.29666 -0.0089894312 -0.0059038835 -0.012162342 -0.0089020683 -410.29666 0 375500 -410.29666 -410.29666 -3.0245458e-06 -2.9749345e-06 -3.0003066e-06 -3.0983962e-06 -410.29666 0 375583 -410.29666 -410.29666 -1.6852148e-09 9.1349785e-10 2.3147455e-09 -8.2838879e-09 -410.29666 0 Loop time of 0.493364 on 1 procs for 562 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 = -410.294707329 -410.296659181 -410.296659181 Force two-norm initial, final = 0.616843 2.15557e-11 Force max component initial, final = 0.529302 7.08554e-12 Final line search alpha, max atom move = 1 7.08554e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40351 | 0.40351 | 0.40351 | 0.0 | 81.79 Neigh | 0.021363 | 0.021363 | 0.021363 | 0.0 | 4.33 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 3.41 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.12 Other | | 0.05095 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 375583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375583 -410.2493 -410.2493 191.91226 39.268818 -13.668821 550.13678 -410.2493 0 375600 -410.25053 -410.25053 -12.483693 -12.240123 -31.041333 5.8303778 -410.25053 0 375700 -410.2507 -410.2507 1.978961 1.6648807 0.74333665 3.5286658 -410.2507 0 375800 -410.2507 -410.2507 1.0299308 1.6401988 1.1615847 0.28800879 -410.2507 0 375900 -410.2507 -410.2507 0.25778255 0.14510787 0.54191142 0.086328359 -410.2507 0 376000 -410.2507 -410.2507 0.021487696 0.030296446 0.022683919 0.011482723 -410.2507 0 376100 -410.2507 -410.2507 4.3340964e-06 -0.0002643662 8.2169396e-05 0.0001951991 -410.2507 0 376200 -410.2507 -410.2507 -4.7464788e-08 -1.278737e-05 2.8632249e-05 -1.5987274e-05 -410.2507 0 376298 -410.2507 -410.2507 5.4828379e-09 -1.5217303e-08 1.9089364e-08 1.2576452e-08 -410.2507 0 Loop time of 0.864627 on 1 procs for 715 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 = -410.249296454 -410.250698451 -410.250698451 Force two-norm initial, final = 0.497285 3.17074e-11 Force max component initial, final = 0.470689 1.63358e-11 Final line search alpha, max atom move = 1 1.63358e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70771 | 0.70771 | 0.70771 | 0.0 | 81.85 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 2.11 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.36 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.1172 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 376298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376298 -410.18101 -410.18101 200.8202 -274.55986 96.13068 780.88978 -410.18101 0 376300 -410.18125 -410.18125 44.189021 116.96971 105.56807 -89.970722 -410.18125 0 376400 -410.18396 -410.18396 -22.528674 -10.681508 -40.332317 -16.572199 -410.18396 0 376500 -410.18397 -410.18397 0.99846095 -0.093578653 2.4765202 0.61244127 -410.18397 0 376600 -410.18397 -410.18397 0.71268421 0.57682409 1.5474084 0.013820173 -410.18397 0 376700 -410.18397 -410.18397 -0.75233573 -1.0205963 0.16142791 -1.3978388 -410.18397 0 376800 -410.18397 -410.18397 -0.076768635 -0.038555871 -0.1334934 -0.058256633 -410.18397 0 376900 -410.18397 -410.18397 -0.030485168 -0.054881207 -0.027388408 -0.0091858901 -410.18397 0 376916 -410.18397 -410.18397 -0.026795976 -0.10574876 0.03488008 -0.0095192491 -410.18397 0 Loop time of 0.590681 on 1 procs for 618 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 = -410.181014337 -410.183968595 -410.183968595 Force two-norm initial, final = 0.749895 9.79308e-05 Force max component initial, final = 0.668216 9.05277e-05 Final line search alpha, max atom move = 1 9.05277e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4836 | 0.4836 | 0.4836 | 0.0 | 81.87 Neigh | 0.02586 | 0.02586 | 0.02586 | 0.0 | 4.38 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 3.35 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.06055 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 54 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 : 376916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376916 -410.11385 -410.11385 220.86218 -246.86089 102.12782 807.31962 -410.11385 0 377000 -410.11685 -410.11685 -3.4037318 -3.5167189 -9.8287513 3.1342748 -410.11685 0 377100 -410.11687 -410.11687 0.2075943 0.91275866 -0.83407147 0.54409571 -410.11687 0 377200 -410.11687 -410.11687 0.28242483 -0.031975943 0.32680477 0.55244566 -410.11687 0 377300 -410.11687 -410.11687 -0.86342979 -0.68535875 -1.0006426 -0.90428799 -410.11687 0 377400 -410.11687 -410.11687 -0.43079898 -0.4859984 -0.30542752 -0.50097101 -410.11687 0 377500 -410.11687 -410.11687 0.012010347 0.027207337 0.035825764 -0.027002059 -410.11687 0 377600 -410.11687 -410.11687 -0.011705659 -0.002321583 -0.029846059 -0.0029493347 -410.11687 0 377643 -410.11687 -410.11687 -0.00013866959 0.003368864 -0.0046585166 0.00087364385 -410.11687 0 Loop time of 1.18827 on 1 procs for 727 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 = -410.113854499 -410.116873038 -410.116873038 Force two-norm initial, final = 0.764521 6.02079e-06 Force max component initial, final = 0.69094 3.98744e-06 Final line search alpha, max atom move = 1 3.98744e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92845 | 0.92845 | 0.92845 | 0.0 | 78.13 Neigh | 0.055845 | 0.055845 | 0.055845 | 0.0 | 4.70 Comm | 0.046685 | 0.046685 | 0.046685 | 0.0 | 3.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.1565 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 377643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377643 -410.05187 -410.05187 233.09397 -186.04519 99.521993 785.80512 -410.05187 0 377700 -410.05454 -410.05454 1.35589 -2.0056892 12.359692 -6.2863327 -410.05454 0 377800 -410.0546 -410.0546 1.5533097 2.8159987 2.138553 -0.2946227 -410.0546 0 377900 -410.0546 -410.0546 -0.0020556389 0.021358155 -0.043040498 0.015515426 -410.0546 0 378000 -410.0546 -410.0546 -0.0039157476 -0.022105387 -0.019480241 0.029838385 -410.0546 0 378100 -410.0546 -410.0546 -0.00029659538 -0.00038892069 -0.00025977222 -0.00024109324 -410.0546 0 378200 -410.0546 -410.0546 -8.524225e-07 -3.1253431e-06 -3.3601345e-06 3.9282101e-06 -410.0546 0 378300 -410.0546 -410.0546 3.457039e-09 -5.6724078e-08 1.2154292e-07 -5.4447722e-08 -410.0546 0 378378 -410.0546 -410.0546 2.5199056e-09 1.4015385e-10 4.4917472e-09 2.9278157e-09 -410.0546 0 Loop time of 1.14218 on 1 procs for 735 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 = -410.051871478 -410.054596749 -410.054596749 Force two-norm initial, final = 0.730536 6.88899e-12 Force max component initial, final = 0.672646 3.84552e-12 Final line search alpha, max atom move = 1 3.84552e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93954 | 0.93954 | 0.93954 | 0.0 | 82.26 Neigh | 0.042064 | 0.042064 | 0.042064 | 0.0 | 3.68 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 5.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.1003 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 378378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378378 -409.99871 -409.99871 235.05699 -103.30992 91.389283 717.09159 -409.99871 0 378400 -410.0007 -410.0007 -18.370243 -15.97377 -17.27861 -21.858349 -410.0007 0 378500 -410.00089 -410.00089 2.8421766 4.4589815 2.253085 1.8144634 -410.00089 0 378600 -410.00089 -410.00089 0.56714516 0.62301073 0.34494543 0.73347934 -410.00089 0 378700 -410.00089 -410.00089 -0.0096280967 0.043886214 -0.00254696 -0.070223545 -410.00089 0 378745 -410.00089 -410.00089 1.0980545e-05 0.00049467416 0.0015002946 -0.0019620271 -410.00089 0 Loop time of 0.688782 on 1 procs for 367 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 = -409.99871193 -410.000893763 -410.000893763 Force two-norm initial, final = 0.654888 2.32055e-06 Force max component initial, final = 0.613946 1.67966e-06 Final line search alpha, max atom move = 1 1.67966e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56941 | 0.56941 | 0.56941 | 0.0 | 82.67 Neigh | 0.059688 | 0.059688 | 0.059688 | 0.0 | 8.67 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 2.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.04302 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 378745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378745 -409.95645 -409.95645 215.45381 -35.147225 76.544343 604.96431 -409.95645 0 378800 -409.95794 -409.95794 -5.9745791 -25.206335 -1.8734671 9.1560651 -409.95794 0 378900 -409.95796 -409.95796 -0.9947197 -1.2418254 -3.4858503 1.7435165 -409.95796 0 379000 -409.95796 -409.95796 1.109821 1.644809 -0.25207608 1.9367302 -409.95796 0 379100 -409.95796 -409.95796 0.058290009 0.049932267 0.068783016 0.056154746 -409.95796 0 379200 -409.95796 -409.95796 0.00060452559 0.0011777368 0.0010339487 -0.00039810864 -409.95796 0 379214 -409.95796 -409.95796 8.2899991e-05 0.00034843405 0.0001913684 -0.00029110248 -409.95796 0 Loop time of 0.638896 on 1 procs for 469 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 = -409.956454479 -409.957961318 -409.957961318 Force two-norm initial, final = 0.54689 8.2355e-07 Force max component initial, final = 0.518049 2.98443e-07 Final line search alpha, max atom move = 1 2.98443e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47182 | 0.47182 | 0.47182 | 0.0 | 73.85 Neigh | 0.062715 | 0.062715 | 0.062715 | 0.0 | 9.82 Comm | 0.030357 | 0.030357 | 0.030357 | 0.0 | 4.75 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.07334 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 379214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379214 -409.92592 -409.92592 168.39923 -11.247117 54.790619 461.6542 -409.92592 0 379300 -409.92676 -409.92676 -28.40895 -25.251312 -37.414695 -22.560844 -409.92676 0 379400 -409.92676 -409.92676 0.55684478 1.596822 2.1446417 -2.0709294 -409.92676 0 379500 -409.92676 -409.92676 0.1160723 0.047534392 0.20873082 0.091951679 -409.92676 0 379600 -409.92676 -409.92676 0.019636683 0.017603872 0.019221273 0.022084905 -409.92676 0 379700 -409.92676 -409.92676 7.0404228e-05 0.00012454631 0.00010062752 -1.3961143e-05 -409.92676 0 379800 -409.92676 -409.92676 2.4919861e-06 6.426333e-06 -9.426002e-06 1.0475627e-05 -409.92676 0 379900 -409.92676 -409.92676 -6.5255139e-09 -3.7542379e-09 -9.6453349e-09 -6.176969e-09 -409.92676 0 379914 -409.92676 -409.92676 -1.2240061e-08 -1.4239959e-08 1.4555001e-09 -2.3935723e-08 -409.92676 0 Loop time of 1.12153 on 1 procs for 700 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 = -409.925920769 -409.926763741 -409.926763741 Force two-norm initial, final = 0.415112 2.56787e-11 Force max component initial, final = 0.3954 2.04999e-11 Final line search alpha, max atom move = 1 2.04999e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9262 | 0.9262 | 0.9262 | 0.0 | 82.58 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.07 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 3.07 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1367 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 49 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 : 379914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379914 -409.90741 -409.90741 109.18207 -10.589091 31.862972 306.27233 -409.90741 0 380000 -409.90775 -409.90775 -3.9437955 -3.6872393 -5.7852562 -2.3588911 -409.90775 0 380100 -409.90775 -409.90775 0.0083777249 -0.034606213 -0.14418793 0.20392732 -409.90775 0 380200 -409.90775 -409.90775 0.0017867166 0.0064013683 0.0092944431 -0.010335661 -409.90775 0 380300 -409.90775 -409.90775 -1.1064571e-06 3.413457e-06 2.5011338e-06 -9.2339621e-06 -409.90775 0 380389 -409.90775 -409.90775 -4.0284416e-08 -1.5667158e-07 3.4134034e-07 -3.0552201e-07 -409.90775 0 Loop time of 0.620664 on 1 procs for 475 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 = -409.907413458 -409.907751978 -409.907751978 Force two-norm initial, final = 0.273333 4.18283e-10 Force max component initial, final = 0.262356 2.92425e-10 Final line search alpha, max atom move = 1 2.92425e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5192 | 0.5192 | 0.5192 | 0.0 | 83.65 Neigh | 0.020594 | 0.020594 | 0.020594 | 0.0 | 3.32 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 2.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.0644 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 380389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380389 -409.90125 -409.90125 58.938787 10.199089 13.35724 153.26003 -409.90125 0 380400 -409.9013 -409.9013 -7.4211697 -4.0198673 -15.908413 -2.3352292 -409.9013 0 380500 -409.90132 -409.90132 -2.8101563 -5.6921236 -1.4553659 -1.2829793 -409.90132 0 380600 -409.90132 -409.90132 -0.94765393 -1.5714396 0.046313857 -1.317836 -409.90132 0 380700 -409.90132 -409.90132 -0.93043527 -0.57089968 -0.1849382 -2.0354679 -409.90132 0 380800 -409.90132 -409.90132 0.00175048 -0.10067959 0.14995673 -0.044025695 -409.90132 0 380900 -409.90132 -409.90132 0.00013378166 0.00027593066 0.00037777976 -0.00025236545 -409.90132 0 381000 -409.90132 -409.90132 2.9435752e-07 6.5050792e-07 3.4610491e-07 -1.1354026e-07 -409.90132 0 381100 -409.90132 -409.90132 -5.2118063e-08 -2.7867427e-08 -8.3271296e-08 -4.5215467e-08 -409.90132 0 381181 -409.90132 -409.90132 1.2155932e-09 3.194751e-09 3.5461056e-09 -3.094077e-09 -409.90132 0 Loop time of 1.28573 on 1 procs for 792 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 = -409.901250269 -409.901316952 -409.901316952 Force two-norm initial, final = 0.134985 7.02289e-12 Force max component initial, final = 0.131296 3.03809e-12 Final line search alpha, max atom move = 1 3.03809e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 79.91 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 1.78 Comm | 0.067894 | 0.067894 | 0.067894 | 0.0 | 5.28 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.08 Other | | 0.1664 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 381181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381181 -409.90747 -409.90747 13.531192 43.072451 -2.4055499 -0.073326604 -409.90747 0 381200 -409.9075 -409.9075 -4.0089607 -4.2630467 -8.878641 1.1148056 -409.9075 0 381300 -409.9075 -409.9075 -0.025958036 -0.068164625 -0.020903037 0.011193555 -409.9075 0 381400 -409.9075 -409.9075 -0.019348396 -0.04434391 0.01230477 -0.026006048 -409.9075 0 381500 -409.9075 -409.9075 -0.0065402623 -0.0098268679 -0.0032861794 -0.0065077396 -409.9075 0 381600 -409.9075 -409.9075 8.7073979e-07 1.9943233e-06 -1.9935951e-08 6.3783202e-07 -409.9075 0 381700 -409.9075 -409.9075 3.6504734e-09 1.2523124e-08 1.5486915e-08 -1.7058619e-08 -409.9075 0 381743 -409.9075 -409.9075 -1.191707e-09 7.3491588e-09 3.9769641e-10 -1.1321976e-08 -409.9075 0 Loop time of 1.04526 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 = -409.907471527 -409.907496405 -409.907496405 Force two-norm initial, final = 0.0440681 1.35522e-11 Force max component initial, final = 0.0369015 9.69994e-12 Final line search alpha, max atom move = 1 9.69994e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86478 | 0.86478 | 0.86478 | 0.0 | 82.73 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Comm | 0.061321 | 0.061321 | 0.061321 | 0.0 | 5.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.1174 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 381743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381743 -409.92553 -409.92553 -46.970186 46.426517 -21.18929 -166.14779 -409.92553 0 381800 -409.92575 -409.92575 -2.1057178 0.15389602 -6.6519733 0.18092395 -409.92575 0 381900 -409.92575 -409.92575 0.21817341 -3.0567781 1.6169768 2.0943215 -409.92575 0 382000 -409.92575 -409.92575 0.037949826 0.21734461 0.01673044 -0.12022558 -409.92575 0 382100 -409.92575 -409.92575 -4.5065542e-06 -0.0011679692 0.0010916318 6.2817754e-05 -409.92575 0 382170 -409.92575 -409.92575 4.6834532e-08 2.6095109e-08 7.0390358e-08 4.4018129e-08 -409.92575 0 Loop time of 0.730215 on 1 procs for 427 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 = -409.925528886 -409.925753681 -409.925753681 Force two-norm initial, final = 0.162792 9.90191e-11 Force max component initial, final = 0.142345 6.03035e-11 Final line search alpha, max atom move = 1 6.03035e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65308 | 0.65308 | 0.65308 | 0.0 | 89.44 Neigh | 0.028137 | 0.028137 | 0.028137 | 0.0 | 3.85 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 1.64 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.06 Other | | 0.03649 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 382170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382170 -409.95483 -409.95483 -118.2921 29.770945 -43.200895 -341.44635 -409.95483 0 382200 -409.95548 -409.95548 -5.9733373 -3.839407 -6.1364599 -7.9441448 -409.95548 0 382300 -409.95552 -409.95552 2.976116 5.5896099 2.2395839 1.0991541 -409.95552 0 382400 -409.95552 -409.95552 -0.3385826 -1.7655943 0.63666611 0.11318039 -409.95552 0 382500 -409.95552 -409.95552 -0.1254382 -0.29552754 -0.70668955 0.62590248 -409.95552 0 382600 -409.95552 -409.95552 -0.010152379 -0.034118749 -0.032448285 0.036109897 -409.95552 0 382700 -409.95552 -409.95552 -0.014238146 -0.066316799 -0.0064159353 0.030018297 -409.95552 0 382800 -409.95552 -409.95552 -0.0060759318 -0.0045673118 -0.0053746127 -0.0082858709 -409.95552 0 382900 -409.95552 -409.95552 -5.6252957e-07 -1.5491163e-06 -6.5160035e-07 5.1312792e-07 -409.95552 0 383000 -409.95552 -409.95552 -5.6089049e-08 -4.7495728e-08 -1.612707e-07 4.0499286e-08 -409.95552 0 383053 -409.95552 -409.95552 -1.7899757e-08 -2.3539255e-08 -9.4670093e-09 -2.0693007e-08 -409.95552 0 Loop time of 0.873215 on 1 procs for 883 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 = -409.954833987 -409.95552066 -409.95552066 Force two-norm initial, final = 0.315375 2.82947e-11 Force max component initial, final = 0.292515 2.01631e-11 Final line search alpha, max atom move = 1 2.01631e-11 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73188 | 0.73188 | 0.73188 | 0.0 | 83.81 Neigh | 0.028281 | 0.028281 | 0.028281 | 0.0 | 3.24 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 5.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.10 Other | | 0.06575 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 42 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 : 383053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383053 -409.99516 -409.99516 -174.97459 42.028197 -62.098004 -504.85395 -409.99516 0 383100 -409.99645 -409.99645 -10.148843 4.6037353 -25.255742 -9.794521 -409.99645 0 383200 -409.9965 -409.9965 -0.96926327 -0.33871293 -0.37532097 -2.1937559 -409.9965 0 383300 -409.9965 -409.9965 -0.46652069 -0.25137909 -1.1143136 -0.033869424 -409.9965 0 383400 -409.9965 -409.9965 -0.029249932 -0.051379393 0.013767049 -0.050137451 -409.9965 0 383500 -409.9965 -409.9965 4.258732e-06 0.00010204779 -0.00010818876 1.8917161e-05 -409.9965 0 383600 -409.9965 -409.9965 1.0504788e-08 -4.923115e-07 -4.4578876e-07 9.6961462e-07 -409.9965 0 383694 -409.9965 -409.9965 -5.5727892e-09 -1.7292306e-08 -1.7194695e-09 2.2934078e-09 -409.9965 0 Loop time of 0.969869 on 1 procs for 641 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 = -409.995156922 -409.996496531 -409.996496531 Force two-norm initial, final = 0.461419 1.50757e-11 Force max component initial, final = 0.432457 1.48094e-11 Final line search alpha, max atom move = 1 1.48094e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80689 | 0.80689 | 0.80689 | 0.0 | 83.20 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 1.69 Comm | 0.033143 | 0.033143 | 0.033143 | 0.0 | 3.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.07 Other | | 0.1126 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 383694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383694 -410.04599 -410.04599 -204.79915 94.981039 -73.544185 -635.83431 -410.04599 0 383700 -410.04745 -410.04745 139.06297 80.940686 242.29928 93.948954 -410.04745 0 383800 -410.04802 -410.04802 -0.7484756 -0.69660297 -0.74976748 -0.79905634 -410.04802 0 383900 -410.04802 -410.04802 -0.68131745 -1.3154605 -1.6622416 0.93374971 -410.04802 0 384000 -410.04802 -410.04802 -0.36570457 -0.59753378 0.25992006 -0.75949999 -410.04802 0 384100 -410.04802 -410.04802 0.21032341 0.28500315 0.1485516 0.19741547 -410.04802 0 384200 -410.04802 -410.04802 0.0096118401 -0.048689271 0.053400572 0.024124219 -410.04802 0 384300 -410.04802 -410.04802 0.0053726051 -0.0020544222 0.0083199789 0.0098522587 -410.04802 0 384400 -410.04802 -410.04802 0.0010021738 0.0010010811 0.0010079431 0.00099749731 -410.04802 0 384500 -410.04802 -410.04802 1.7014316e-08 -1.6027458e-07 -3.2910716e-07 5.4042468e-07 -410.04802 0 384600 -410.04802 -410.04802 -7.2372357e-09 -8.3590748e-09 -3.9990388e-09 -9.3535936e-09 -410.04802 0 384650 -410.04802 -410.04802 -8.9588729e-10 8.3857106e-09 -8.6495564e-09 -2.4238161e-09 -410.04802 0 Loop time of 1.29624 on 1 procs for 956 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 = -410.045992498 -410.048022394 -410.048022394 Force two-norm initial, final = 0.582182 1.09848e-11 Force max component initial, final = 0.544566 7.40664e-12 Final line search alpha, max atom move = 1 7.40664e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1064 | 1.1064 | 1.1064 | 0.0 | 85.35 Neigh | 0.036815 | 0.036815 | 0.036815 | 0.0 | 2.84 Comm | 0.044917 | 0.044917 | 0.044917 | 0.0 | 3.47 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1069 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 384650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384650 -410.10565 -410.10565 -215.30069 157.39959 -79.586211 -723.71545 -410.10565 0 384700 -410.10813 -410.10813 29.757451 61.739659 4.2010828 23.33161 -410.10813 0 384800 -410.10825 -410.10825 8.4479565 9.8494678 3.5096225 11.984779 -410.10825 0 384900 -410.10825 -410.10825 0.11523504 0.14038726 0.083924357 0.1213935 -410.10825 0 385000 -410.10825 -410.10825 -0.00070995316 -0.014184108 0.01296529 -0.00091104168 -410.10825 0 385100 -410.10825 -410.10825 2.0870495e-05 6.0972499e-05 5.4898206e-06 -3.8508349e-06 -410.10825 0 385173 -410.10825 -410.10825 7.1288943e-09 8.2755932e-09 7.0765849e-09 6.0345049e-09 -410.10825 0 Loop time of 0.701302 on 1 procs for 523 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 = -410.105646366 -410.108252 -410.108252 Force two-norm initial, final = 0.668552 1.43246e-11 Force max component initial, final = 0.619715 7.08387e-12 Final line search alpha, max atom move = 1 7.08387e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5469 | 0.5469 | 0.5469 | 0.0 | 77.98 Neigh | 0.034997 | 0.034997 | 0.034997 | 0.0 | 4.99 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.08 Other | | 0.104 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 385173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385173 -410.17085 -410.17085 -216.30406 200.9164 -83.24388 -766.58469 -410.17085 0 385200 -410.17361 -410.17361 -5.7735532 -18.953397 1.9369884 -0.30425114 -410.17361 0 385300 -410.1738 -410.1738 -1.4096969 -2.0374131 -2.7634017 0.57172408 -410.1738 0 385400 -410.1738 -410.1738 -0.16764886 -0.14583953 -0.028879573 -0.32822746 -410.1738 0 385500 -410.1738 -410.1738 -0.16926036 -0.0086250574 -0.092651641 -0.40650439 -410.1738 0 385600 -410.1738 -410.1738 0.0005950456 0.002602746 0.0012360541 -0.0020536633 -410.1738 0 385700 -410.1738 -410.1738 -8.1413684e-06 -3.1258719e-05 9.5614946e-06 -2.7268812e-06 -410.1738 0 385800 -410.1738 -410.1738 1.02997e-08 2.4133469e-08 4.619956e-09 2.1456747e-09 -410.1738 0 385900 -410.1738 -410.1738 -1.9204265e-09 -1.8375898e-09 -1.0820768e-09 -2.8416128e-09 -410.1738 0 385902 -410.1738 -410.1738 -1.8369009e-08 -1.519195e-08 -3.2877026e-08 -7.0380509e-09 -410.1738 0 Loop time of 0.910001 on 1 procs for 729 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 = -410.170854376 -410.173797437 -410.173797437 Force two-norm initial, final = 0.714314 3.16933e-11 Force max component initial, final = 0.656295 2.81425e-11 Final line search alpha, max atom move = 1 2.81425e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73969 | 0.73969 | 0.73969 | 0.0 | 81.28 Neigh | 0.066298 | 0.066298 | 0.066298 | 0.0 | 7.29 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 2.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.09 Other | | 0.08033 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 65 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 : 385902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385902 -410.23686 -410.23686 -206.5463 224.47184 -82.716089 -761.39465 -410.23686 0 386000 -410.23977 -410.23977 2.5933063 3.2301242 2.7655689 1.7842257 -410.23977 0 386100 -410.23977 -410.23977 -1.5885108 -1.2867889 -0.026201967 -3.4525416 -410.23977 0 386200 -410.23977 -410.23977 -0.92094253 -0.66764076 -1.3824631 -0.71272371 -410.23977 0 386300 -410.23977 -410.23977 -0.0079208348 0.031445649 -0.030209902 -0.024998252 -410.23977 0 386346 -410.23977 -410.23977 -0.0034667753 -0.024640197 0.010337736 0.0039021354 -410.23977 0 Loop time of 0.542584 on 1 procs for 444 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 = -410.236856917 -410.239773595 -410.239773595 Force two-norm initial, final = 0.714524 2.74776e-05 Force max component initial, final = 0.651725 2.10822e-05 Final line search alpha, max atom move = 1 2.10822e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43859 | 0.43859 | 0.43859 | 0.0 | 80.83 Neigh | 0.018956 | 0.018956 | 0.018956 | 0.0 | 3.49 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 4.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.05777 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 42 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 : 386346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386346 -410.29756 -410.29756 -181.22862 229.30555 -75.609198 -697.3822 -410.29756 0 386400 -410.29993 -410.29993 11.280032 15.721986 11.514188 6.6039237 -410.29993 0 386500 -410.29999 -410.29999 0.63148308 -0.42195713 1.5158702 0.80053613 -410.29999 0 386600 -410.29999 -410.29999 0.69787875 0.66796095 0.29973492 1.1259404 -410.29999 0 386700 -410.29999 -410.29999 -0.36406873 -0.3721553 -0.35119828 -0.36885261 -410.29999 0 386800 -410.29999 -410.29999 0.013173081 0.21353126 -0.35662677 0.18261475 -410.29999 0 386900 -410.29999 -410.29999 0.013842767 0.089540188 0.1141998 -0.16221169 -410.29999 0 387000 -410.29999 -410.29999 0.027738226 0.040470596 0.039244108 0.0034999758 -410.29999 0 387100 -410.29999 -410.29999 -1.2685541e-05 4.9178354e-07 -7.7937697e-05 3.9389291e-05 -410.29999 0 387200 -410.29999 -410.29999 -1.1403699e-05 -9.9881396e-06 -9.3489899e-06 -1.4873969e-05 -410.29999 0 387300 -410.29999 -410.29999 6.6799179e-10 -2.1142953e-07 -4.218508e-08 2.5561858e-07 -410.29999 0 387344 -410.29999 -410.29999 2.6718297e-08 4.531834e-09 3.9177992e-08 3.6445066e-08 -410.29999 0 Loop time of 1.61462 on 1 procs for 998 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 = -410.297560524 -410.299989729 -410.299989729 Force two-norm initial, final = 0.659327 4.65661e-11 Force max component initial, final = 0.596825 3.35255e-11 Final line search alpha, max atom move = 1 3.35255e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 85.63 Neigh | 0.045242 | 0.045242 | 0.045242 | 0.0 | 2.80 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 2.47 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.07 Other | | 0.1457 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 387344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387344 -410.34587 -410.34587 -136.54481 211.01636 -62.335902 -558.31489 -410.34587 0 387400 -410.34736 -410.34736 1.8410926 -2.4735132 -2.0553128 10.052104 -410.34736 0 387500 -410.3474 -410.3474 -3.0995287 -5.0630768 -2.1705969 -2.0649124 -410.3474 0 387600 -410.3474 -410.3474 -0.034805064 -0.69210043 0.38192984 0.2057554 -410.3474 0 387700 -410.3474 -410.3474 0.026217742 -0.20925578 -0.25175094 0.53965995 -410.3474 0 387800 -410.3474 -410.3474 -0.00099935159 0.0031229989 -0.00088145986 -0.0052395938 -410.3474 0 387900 -410.3474 -410.3474 -9.678898e-06 -6.9098395e-06 -1.0461322e-05 -1.1665533e-05 -410.3474 0 387931 -410.3474 -410.3474 -4.4327559e-06 4.7829866e-06 -1.7540484e-05 -5.4076993e-07 -410.3474 0 Loop time of 0.469387 on 1 procs for 587 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 = -410.345869837 -410.347396602 -410.347396602 Force two-norm initial, final = 0.534449 1.56507e-08 Force max component initial, final = 0.477736 1.50081e-08 Final line search alpha, max atom move = 1 1.50081e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3822 | 0.3822 | 0.3822 | 0.0 | 81.42 Neigh | 0.02663 | 0.02663 | 0.02663 | 0.0 | 5.67 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.39 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04401 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 65 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 : 387931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387931 -410.37469 -410.37469 -72.887449 165.08337 -46.082163 -337.66355 -410.37469 0 388000 -410.37523 -410.37523 3.974222 2.7259473 7.376857 1.8198618 -410.37523 0 388100 -410.37524 -410.37524 -0.99677253 -1.4721858 -0.17902807 -1.3391037 -410.37524 0 388200 -410.37524 -410.37524 -0.82742733 -2.1172662 -0.85739233 0.49237652 -410.37524 0 388300 -410.37524 -410.37524 0.15276955 0.15689819 -0.14753555 0.44894602 -410.37524 0 388400 -410.37524 -410.37524 0.085363213 0.082060466 0.098705654 0.07532352 -410.37524 0 388500 -410.37524 -410.37524 0.056101544 0.054355032 0.11354362 0.00040598043 -410.37524 0 388600 -410.37524 -410.37524 0.0056387602 -0.0093435793 0.00040917996 0.02585068 -410.37524 0 388602 -410.37524 -410.37524 0.014972055 0.029315982 0.019283067 -0.003682885 -410.37524 0 Loop time of 1.03793 on 1 procs for 671 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 = -410.374691314 -410.375237749 -410.375237749 Force two-norm initial, final = 0.335393 3.49515e-05 Force max component initial, final = 0.288896 2.50761e-05 Final line search alpha, max atom move = 1 2.50761e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9232 | 0.9232 | 0.9232 | 0.0 | 88.95 Neigh | 0.020643 | 0.020643 | 0.020643 | 0.0 | 1.99 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 2.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.06293 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 52 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 : 388602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388602 -410.37883 -410.37883 3.3407103 92.81718 -30.388212 -52.406838 -410.37883 0 388700 -410.37888 -410.37888 -1.356409 -0.069678461 -1.7872715 -2.2122772 -410.37888 0 388800 -410.37888 -410.37888 -0.54192832 -0.59119003 0.019959252 -1.0545542 -410.37888 0 388900 -410.37888 -410.37888 -0.66772075 -1.8900495 -0.19115773 0.078045008 -410.37888 0 389000 -410.37888 -410.37888 -0.00076978297 0.016613161 -0.0095886821 -0.0093338279 -410.37888 0 389100 -410.37888 -410.37888 -1.0205744e-05 -9.3481269e-06 8.6268682e-05 -0.00010753779 -410.37888 0 389200 -410.37888 -410.37888 1.0287938e-06 5.75171e-07 4.3575976e-07 2.0754505e-06 -410.37888 0 389300 -410.37888 -410.37888 -5.0442463e-08 1.937751e-07 -1.7677712e-07 -1.6832537e-07 -410.37888 0 389317 -410.37888 -410.37888 -1.0767291e-07 -1.1401996e-07 -1.0367723e-07 -1.0532156e-07 -410.37888 0 Loop time of 0.793715 on 1 procs for 715 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 = -410.378834172 -410.378880694 -410.378880694 Force two-norm initial, final = 0.0979857 1.59946e-10 Force max component initial, final = 0.0794072 9.75397e-11 Final line search alpha, max atom move = 1 9.75397e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70493 | 0.70493 | 0.70493 | 0.0 | 88.81 Neigh | 0.0059671 | 0.0059671 | 0.0059671 | 0.0 | 0.75 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.46 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.10 Other | | 0.06235 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 389317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389317 -410.35694 -410.35694 81.229137 3.6565485 -16.422745 256.45361 -410.35694 0 389400 -410.35735 -410.35735 -6.0056537 -22.843929 7.6410302 -2.814062 -410.35735 0 389500 -410.35735 -410.35735 0.55361508 -0.30303696 0.76780094 1.1960813 -410.35735 0 389600 -410.35735 -410.35735 0.19810072 0.23481157 0.29675767 0.062732915 -410.35735 0 389700 -410.35735 -410.35735 0.028160722 0.31092553 0.056216917 -0.28266028 -410.35735 0 389800 -410.35735 -410.35735 0.010831199 -0.012837265 -0.034290846 0.079621708 -410.35735 0 389900 -410.35735 -410.35735 0.0077324485 0.0036852829 -0.0070486604 0.026560723 -410.35735 0 390000 -410.35735 -410.35735 0.021829211 0.018894197 0.021220721 0.025372716 -410.35735 0 390054 -410.35735 -410.35735 -0.00071670391 -0.00086266929 -0.00045287549 -0.00083456696 -410.35735 0 Loop time of 0.851216 on 1 procs for 737 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 = -410.356939005 -410.357353116 -410.357353116 Force two-norm initial, final = 0.235662 4.68365e-06 Force max component initial, final = 0.219402 1.0945e-06 Final line search alpha, max atom move = 1 1.0945e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7108 | 0.7108 | 0.7108 | 0.0 | 83.50 Neigh | 0.0095756 | 0.0095756 | 0.0095756 | 0.0 | 1.12 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.33 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.11 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 390054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390054 -410.31196 -410.31196 146.43018 -90.818475 -4.6112876 534.72029 -410.31196 0 390100 -410.31341 -410.31341 23.1629 8.1220101 -0.10051958 61.46721 -410.31341 0 390200 -410.31345 -410.31345 -1.7262432 0.82769972 -5.4572806 -0.54914871 -410.31345 0 390300 -410.31346 -410.31346 -0.050044046 -0.058802578 0.14004088 -0.23137044 -410.31346 0 390400 -410.31346 -410.31346 0.060732854 0.0093045624 -0.056735812 0.22962981 -410.31346 0 390500 -410.31346 -410.31346 0.00027609596 -0.0011075256 0.00040776689 0.0015280466 -410.31346 0 390600 -410.31346 -410.31346 0.0033991386 0.0085022345 -0.0035816203 0.0052768015 -410.31346 0 390700 -410.31346 -410.31346 0.00010099195 7.0577572e-05 0.0001441501 8.8248167e-05 -410.31346 0 390800 -410.31346 -410.31346 3.7718587e-09 1.0078169e-06 -1.3551724e-06 3.5867104e-07 -410.31346 0 390859 -410.31346 -410.31346 -1.231718e-08 -6.9667637e-09 -1.1122191e-08 -1.8862585e-08 -410.31346 0 Loop time of 1.06314 on 1 procs for 805 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311960921 -410.313456954 -410.313456954 Force two-norm initial, final = 0.491046 2.4176e-11 Force max component initial, final = 0.457495 1.61362e-11 Final line search alpha, max atom move = 1 1.61362e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88596 | 0.88596 | 0.88596 | 0.0 | 83.33 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 3.19 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 2.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.1182 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 390859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390859 -410.24974 -410.24974 189.67286 -177.07545 6.1755748 739.91844 -410.24974 0 390900 -410.25236 -410.25236 18.160667 -45.330575 58.634064 41.178512 -410.25236 0 391000 -410.25246 -410.25246 6.8270444 11.914635 6.0992143 2.4672841 -410.25246 0 391100 -410.25246 -410.25246 -1.1417202 0.1823477 -3.5360162 -0.071492229 -410.25246 0 391200 -410.25246 -410.25246 -0.095451031 0.37354831 -0.39751188 -0.26238952 -410.25246 0 391300 -410.25246 -410.25246 0.0019406556 0.002699228 -0.0029214563 0.0060441951 -410.25246 0 391400 -410.25246 -410.25246 0.00035333135 0.00062765665 -0.00016922407 0.00060156146 -410.25246 0 391500 -410.25246 -410.25246 7.0921306e-05 3.9404121e-05 6.2339751e-05 0.00011102005 -410.25246 0 391600 -410.25246 -410.25246 2.1635147e-07 -3.0424957e-07 2.2452689e-06 -1.2919649e-06 -410.25246 0 391676 -410.25246 -410.25246 1.4645784e-07 1.7641652e-07 1.8281587e-07 8.0141146e-08 -410.25246 0 Loop time of 0.923686 on 1 procs for 817 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 = -410.249737727 -410.252456603 -410.252456603 Force two-norm initial, final = 0.686874 2.31343e-10 Force max component initial, final = 0.633131 1.5645e-10 Final line search alpha, max atom move = 1 1.5645e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70972 | 0.70972 | 0.70972 | 0.0 | 76.84 Neigh | 0.064928 | 0.064928 | 0.064928 | 0.0 | 7.03 Comm | 0.058004 | 0.058004 | 0.058004 | 0.0 | 6.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.10 Other | | 0.08997 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 58 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 : 391676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391676 -410.17695 -410.17695 215.91681 -235.89281 19.191929 864.45131 -410.17695 0 391700 -410.18033 -410.18033 71.570463 -81.286371 266.60111 29.396647 -410.18033 0 391800 -410.18055 -410.18055 -0.53737943 -0.080253777 -0.085240778 -1.4466437 -410.18055 0 391900 -410.18055 -410.18055 -0.2419387 -0.69787539 -0.054106383 0.026165675 -410.18055 0 392000 -410.18055 -410.18055 -0.49496052 -0.57776587 -0.28163725 -0.62547843 -410.18055 0 392100 -410.18056 -410.18056 -0.16276674 -0.083279258 -0.17332925 -0.23169171 -410.18056 0 392200 -410.18056 -410.18056 -0.00076642941 -0.0064587805 -0.00072564196 0.0048851342 -410.18056 0 392300 -410.18056 -410.18056 -0.0024040778 -0.001478759 -0.0040404185 -0.0016930558 -410.18056 0 392400 -410.18056 -410.18056 7.9064375e-05 8.0671867e-05 7.7719497e-05 7.8801759e-05 -410.18056 0 392500 -410.18056 -410.18056 3.2335693e-08 2.8263707e-08 4.1980973e-08 2.6762399e-08 -410.18056 0 392546 -410.18056 -410.18056 -4.7064388e-09 -5.3720429e-09 -2.2943758e-09 -6.4528979e-09 -410.18056 0 Loop time of 0.897092 on 1 procs for 870 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 = -410.176951069 -410.180555216 -410.180555216 Force two-norm initial, final = 0.808411 8.22736e-12 Force max component initial, final = 0.7398 5.52123e-12 Final line search alpha, max atom move = 1 5.52123e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73962 | 0.73962 | 0.73962 | 0.0 | 82.45 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.76 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 2.83 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.1062 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 392546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392546 -410.10002 -410.10002 236.08476 -252.58016 34.005914 926.82853 -410.10002 0 392600 -410.10391 -410.10391 -9.3070383 7.2806929 -12.567349 -22.634458 -410.10391 0 392700 -410.10403 -410.10403 -1.6412045 0.56177384 -2.1553024 -3.3300849 -410.10403 0 392800 -410.10403 -410.10403 0.74147078 1.1545521 -0.52347007 1.5933304 -410.10403 0 392900 -410.10403 -410.10403 -1.1262011 -1.5303653 -0.83621461 -1.0120233 -410.10403 0 393000 -410.10403 -410.10403 0.03160671 0.011953018 0.05620345 0.026663661 -410.10403 0 393100 -410.10403 -410.10403 0.0022038634 0.0079490681 -0.0061250815 0.0047876035 -410.10403 0 393200 -410.10403 -410.10403 3.4167734e-05 0.0001029482 5.9799364e-05 -6.0244364e-05 -410.10403 0 393300 -410.10403 -410.10403 3.2601849e-05 4.8557898e-05 1.6508658e-05 3.2738992e-05 -410.10403 0 393330 -410.10403 -410.10403 -3.0083381e-09 4.0519546e-08 -2.3741651e-09 -4.7170395e-08 -410.10403 0 Loop time of 0.868591 on 1 procs for 784 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100021215 -410.104031564 -410.104031564 Force two-norm initial, final = 0.866197 5.43263e-11 Force max component initial, final = 0.793317 4.03671e-11 Final line search alpha, max atom move = 1 4.03671e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72185 | 0.72185 | 0.72185 | 0.0 | 83.11 Neigh | 0.035887 | 0.035887 | 0.035887 | 0.0 | 4.13 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 2.82 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.11 Other | | 0.08517 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 393330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393330 -410.0248 -410.0248 253.19055 -228.4484 46.157834 941.86221 -410.0248 0 393400 -410.02875 -410.02875 -18.004633 -25.132184 -10.053826 -18.82789 -410.02875 0 393500 -410.02877 -410.02877 -3.1502226 -0.45691094 -5.5114725 -3.4822843 -410.02877 0 393600 -410.02877 -410.02877 -1.0794591 -2.6557373 0.39089718 -0.97353717 -410.02877 0 393700 -410.02877 -410.02877 -0.081874726 -0.34290217 0.1235222 -0.026244205 -410.02877 0 393800 -410.02877 -410.02877 -0.01516265 -0.028123463 -0.039374531 0.022010045 -410.02877 0 393900 -410.02877 -410.02877 -0.0061221332 0.024642951 -0.016620971 -0.026388379 -410.02877 0 394000 -410.02877 -410.02877 -0.0011283751 -0.0017379682 -0.0012536248 -0.00039353242 -410.02877 0 394100 -410.02877 -410.02877 -1.2220838e-08 1.1227054e-06 -1.1023716e-06 -5.6996313e-08 -410.02877 0 394161 -410.02877 -410.02877 -1.2175195e-08 -7.2775917e-09 -1.8864337e-08 -1.0383658e-08 -410.02877 0 Loop time of 0.858587 on 1 procs for 831 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 = -410.024801694 -410.028770988 -410.028770988 Force two-norm initial, final = 0.87293 2.6969e-11 Force max component initial, final = 0.806338 1.61528e-11 Final line search alpha, max atom move = 1 1.61528e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70243 | 0.70243 | 0.70243 | 0.0 | 81.81 Neigh | 0.022433 | 0.022433 | 0.022433 | 0.0 | 2.61 Comm | 0.060047 | 0.060047 | 0.060047 | 0.0 | 6.99 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07261 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 52 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 : 394161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394161 -409.95619 -409.95619 261.49781 -176.38329 51.687973 909.18875 -409.95619 0 394200 -409.95955 -409.95955 13.309919 15.963196 28.281647 -4.3150842 -409.95955 0 394300 -409.95973 -409.95973 -0.71261529 -1.0345562 -1.5462284 0.44293873 -409.95973 0 394400 -409.95973 -409.95973 -0.74576114 -0.92341578 -0.79738397 -0.51648365 -409.95973 0 394500 -409.95973 -409.95973 -0.87802931 -0.94786888 -0.23965003 -1.446569 -409.95973 0 394600 -409.95973 -409.95973 -0.0022899612 0.028297239 -0.081136003 0.04596888 -409.95973 0 394682 -409.95973 -409.95973 -0.0040136826 -0.0055217959 -0.002506412 -0.0040128398 -409.95973 0 Loop time of 0.711072 on 1 procs for 521 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 = -409.956188981 -409.959731178 -409.959731178 Force two-norm initial, final = 0.832927 6.38748e-06 Force max component initial, final = 0.77853 4.73011e-06 Final line search alpha, max atom move = 1 4.73011e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58479 | 0.58479 | 0.58479 | 0.0 | 82.24 Neigh | 0.053552 | 0.053552 | 0.053552 | 0.0 | 7.53 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 3.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.08 Other | | 0.04461 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 394682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394682 -409.89751 -409.89751 254.73381 -111.4451 49.125437 826.5211 -409.89751 0 394700 -409.90004 -409.90004 9.2305045 6.4890158 15.15178 6.0507177 -409.90004 0 394800 -409.90034 -409.90034 0.96632611 7.8245201 -13.400736 8.4751942 -409.90034 0 394900 -409.90034 -409.90034 0.14539846 1.3168937 -0.79257212 -0.088126223 -409.90034 0 395000 -409.90034 -409.90034 0.036912927 0.1457797 -0.094843416 0.059802502 -409.90034 0 395100 -409.90034 -409.90034 -3.0254228e-05 0.0025702179 0.0033262429 -0.0059872235 -409.90034 0 395200 -409.90034 -409.90034 2.2402255e-05 0.00011180764 0.00016068842 -0.00020528929 -409.90034 0 395300 -409.90034 -409.90034 2.1525465e-07 2.5733593e-07 2.2287709e-07 1.6555094e-07 -409.90034 0 395339 -409.90034 -409.90034 -1.9403437e-07 -2.3045545e-07 -1.665305e-07 -1.8511717e-07 -409.90034 0 Loop time of 0.574845 on 1 procs for 657 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 = -409.89750715 -409.900339604 -409.900339604 Force two-norm initial, final = 0.749004 3.11817e-10 Force max component initial, final = 0.707902 1.97447e-10 Final line search alpha, max atom move = 1 1.97447e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47475 | 0.47475 | 0.47475 | 0.0 | 82.59 Neigh | 0.022413 | 0.022413 | 0.022413 | 0.0 | 3.90 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.33 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05769 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 53 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 : 395339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395339 -409.85028 -409.85028 227.31278 -58.144153 39.705533 700.37697 -409.85028 0 395400 -409.85224 -409.85224 -4.2930851 -5.3115095 -11.311354 3.7436076 -409.85224 0 395500 -409.85227 -409.85227 -0.069477885 -1.4365265 0.7945969 0.43349591 -409.85227 0 395600 -409.85227 -409.85227 0.031216951 0.10099889 0.049128137 -0.056476175 -409.85227 0 395700 -409.85227 -409.85227 -0.82773501 -0.61566329 0.5562746 -2.4238163 -409.85227 0 395800 -409.85227 -409.85227 -0.014575625 0.053480109 -0.13149007 0.034283082 -409.85227 0 395900 -409.85227 -409.85227 -0.0009949008 -0.0048090573 0.0018719246 -4.7569642e-05 -409.85227 0 396000 -409.85227 -409.85227 -2.2895263e-05 6.0535313e-06 -2.5548743e-05 -4.9190576e-05 -409.85227 0 396100 -409.85227 -409.85227 -1.2655743e-06 -1.313646e-06 -1.0158534e-06 -1.4672235e-06 -409.85227 0 396143 -409.85227 -409.85227 -9.3866547e-10 -2.6434571e-09 1.2272352e-09 -1.3997745e-09 -409.85227 0 Loop time of 0.793061 on 1 procs for 804 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 = -409.850277142 -409.85226715 -409.85226715 Force two-norm initial, final = 0.630204 6.8796e-12 Force max component initial, final = 0.599996 2.26519e-12 Final line search alpha, max atom move = 1 2.26519e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 84.13 Neigh | 0.021065 | 0.021065 | 0.021065 | 0.0 | 2.66 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 2.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.11 Other | | 0.08126 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 396143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396143 -409.81471 -409.81471 178.70468 -35.433734 25.337615 546.21014 -409.81471 0 396200 -409.81586 -409.81586 -11.529211 16.344876 -11.51344 -39.41907 -409.81586 0 396300 -409.8159 -409.8159 0.76827479 0.79938786 1.6646114 -0.1591749 -409.8159 0 396400 -409.8159 -409.8159 -0.45717714 -0.78190369 -0.7952117 0.20558396 -409.8159 0 396500 -409.8159 -409.8159 0.095628361 0.035940957 0.17173712 0.079207002 -409.8159 0 396600 -409.8159 -409.8159 -0.0094043405 -0.014396856 -0.0052397595 -0.0085764056 -409.8159 0 396700 -409.8159 -409.8159 1.3325351e-05 1.6410592e-05 3.5071685e-05 -1.1506225e-05 -409.8159 0 396800 -409.8159 -409.8159 -5.6669533e-08 -1.833036e-07 -5.5218126e-08 6.8513131e-08 -409.8159 0 396864 -409.8159 -409.8159 -9.4680708e-08 -7.9807038e-08 -1.1170862e-07 -9.2526461e-08 -409.8159 0 Loop time of 0.834937 on 1 procs for 721 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 = -409.814714526 -409.815897175 -409.815897175 Force two-norm initial, final = 0.489605 1.42146e-10 Force max component initial, final = 0.468019 9.57342e-11 Final line search alpha, max atom move = 1 9.57342e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66519 | 0.66519 | 0.66519 | 0.0 | 79.67 Neigh | 0.065229 | 0.065229 | 0.065229 | 0.0 | 7.81 Comm | 0.038523 | 0.038523 | 0.038523 | 0.0 | 4.61 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.06507 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 78 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 : 396864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396864 -409.79085 -409.79085 120.75247 -31.630943 12.256553 381.6318 -409.79085 0 396900 -409.79137 -409.79137 1.4280182 0.013738475 -0.16085732 4.4311735 -409.79137 0 397000 -409.7914 -409.7914 0.30664718 -1.4917004 1.6968619 0.71478012 -409.7914 0 397100 -409.7914 -409.7914 0.019926269 -0.089601431 0.11214463 0.03723561 -409.7914 0 397200 -409.7914 -409.7914 0.0021421365 -0.0013079405 0.0046424487 0.0030919013 -409.7914 0 397239 -409.7914 -409.7914 -0.0041916296 -0.0045612535 -0.0045261125 -0.0034875228 -409.7914 0 Loop time of 0.348827 on 1 procs for 375 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 = -409.790845112 -409.791395701 -409.791395701 Force two-norm initial, final = 0.341051 6.32347e-06 Force max component initial, final = 0.327053 3.90948e-06 Final line search alpha, max atom move = 1 3.90948e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28607 | 0.28607 | 0.28607 | 0.0 | 82.01 Neigh | 0.014929 | 0.014929 | 0.014929 | 0.0 | 4.28 Comm | 0.011933 | 0.011933 | 0.011933 | 0.0 | 3.42 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.12 Other | | 0.03538 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 397239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397239 -409.7793 -409.7793 70.347838 -13.29893 5.664288 218.67816 -409.7793 0 397300 -409.77946 -409.77946 -2.0909012 0.10317235 -3.3526838 -3.0231922 -409.77946 0 397400 -409.77946 -409.77946 -1.6127382 -3.7348243 -1.7295194 0.62612897 -409.77946 0 397500 -409.77946 -409.77946 -0.79099014 -1.309631 -0.18850223 -0.8748372 -409.77946 0 397600 -409.77946 -409.77946 0.61021102 -1.2218089 1.5290078 1.5234342 -409.77946 0 397700 -409.77946 -409.77946 -0.024131554 -0.089875981 0.059143813 -0.041662495 -409.77946 0 397800 -409.77946 -409.77946 -2.246231e-05 -0.00084857331 0.0012419827 -0.0004607963 -409.77946 0 397900 -409.77946 -409.77946 3.3387189e-07 2.4014068e-07 -8.6128682e-07 1.6227618e-06 -409.77946 0 398000 -409.77946 -409.77946 -8.7342742e-08 -1.5405549e-07 -6.9432807e-09 -1.0102946e-07 -409.77946 0 398037 -409.77946 -409.77946 -2.6553006e-09 -2.9477474e-09 -3.638775e-09 -1.3793796e-09 -409.77946 0 Loop time of 0.655368 on 1 procs for 798 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 = -409.779297505 -409.779457813 -409.779457813 Force two-norm initial, final = 0.193609 5.38274e-12 Force max component initial, final = 0.187425 3.11896e-12 Final line search alpha, max atom move = 1 3.11896e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55915 | 0.55915 | 0.55915 | 0.0 | 85.32 Neigh | 0.0076506 | 0.0076506 | 0.0076506 | 0.0 | 1.17 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.28 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.066 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 398037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398037 -409.78069 -409.78069 30.759086 28.783379 4.1498452 59.344034 -409.78069 0 398100 -409.7807 -409.7807 -1.8527873 -1.6840445 -3.6844299 -0.18988762 -409.7807 0 398200 -409.7807 -409.7807 -1.1505113 -1.8520469 -0.81037359 -0.78911333 -409.7807 0 398300 -409.7807 -409.7807 -1.1994085 -0.73952934 -0.71481466 -2.1438815 -409.7807 0 398400 -409.7807 -409.7807 0.25520062 0.46585294 1.825529 -1.5257801 -409.7807 0 398500 -409.7807 -409.7807 0.0005640402 -0.0085279557 0.0041941352 0.0060259411 -409.7807 0 398600 -409.7807 -409.7807 5.589503e-06 1.9445349e-05 -2.2003365e-05 1.9326525e-05 -409.7807 0 398700 -409.7807 -409.7807 -6.4153574e-08 6.3857973e-08 -9.0007576e-08 -1.6631112e-07 -409.7807 0 398715 -409.7807 -409.7807 5.1640767e-08 -7.544117e-08 -3.3186784e-08 2.6355025e-07 -409.7807 0 Loop time of 0.728493 on 1 procs for 678 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 = -409.7806903 -409.78070422 -409.78070422 Force two-norm initial, final = 0.0581487 3.88334e-10 Force max component initial, final = 0.0508659 2.25898e-10 Final line search alpha, max atom move = 1 2.25898e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59702 | 0.59702 | 0.59702 | 0.0 | 81.95 Neigh | 0.0029068 | 0.0029068 | 0.0029068 | 0.0 | 0.40 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 4.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.09637 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 398715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398715 -409.79464 -409.79464 -14.796763 60.148471 1.4692694 -106.00803 -409.79464 0 398800 -409.79474 -409.79474 -4.3301241 -6.1745355 -5.3074903 -1.5083466 -409.79474 0 398900 -409.79474 -409.79474 -0.67681936 0.2001391 -1.7283345 -0.50226265 -409.79474 0 399000 -409.79474 -409.79474 -0.23231092 -0.23180256 -0.01593748 -0.44919273 -409.79474 0 399097 -409.79474 -409.79474 -0.00051386272 -0.01967188 0.014723242 0.0034070497 -409.79474 0 Loop time of 0.307327 on 1 procs for 382 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 = -409.794635892 -409.794740927 -409.794740927 Force two-norm initial, final = 0.113904 2.33247e-05 Force max component initial, final = 0.0908653 1.68609e-05 Final line search alpha, max atom move = 1 1.68609e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25586 | 0.25586 | 0.25586 | 0.0 | 83.25 Neigh | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.38 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 3.31 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.12 Other | | 0.03047 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 399097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399097 -409.81997 -409.81997 -78.396478 57.79285 -7.5101335 -285.47215 -409.81997 0 399100 -409.8201 -409.8201 108.82101 -213.27282 130.05165 409.68422 -409.8201 0 399200 -409.82043 -409.82043 0.17675167 -1.6718444 0.46710185 1.7349975 -409.82043 0 399300 -409.82043 -409.82043 -0.13346258 -0.77438315 0.5030865 -0.12909109 -409.82043 0 399400 -409.82043 -409.82043 -0.032963716 -0.26573214 -0.012864957 0.17970595 -409.82043 0 399500 -409.82043 -409.82043 0.013425001 0.020981816 -0.00064254892 0.019935735 -409.82043 0 399600 -409.82043 -409.82043 0.0091065618 0.0064108159 0.0093589172 0.011549952 -409.82043 0 399700 -409.82043 -409.82043 7.4042e-06 4.1382888e-05 -3.3970926e-05 1.4800638e-05 -409.82043 0 399800 -409.82043 -409.82043 1.7758714e-06 5.9454541e-06 -4.9575535e-07 -1.2208442e-07 -409.82043 0 399874 -409.82043 -409.82043 4.2997103e-09 1.8905462e-08 2.426454e-08 -3.0270872e-08 -409.82043 0 Loop time of 1.01688 on 1 procs for 777 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 = -409.819968209 -409.820429003 -409.820429003 Force two-norm initial, final = 0.265149 3.82672e-11 Force max component initial, final = 0.244689 2.59473e-11 Final line search alpha, max atom move = 1 2.59473e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85749 | 0.85749 | 0.85749 | 0.0 | 84.33 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 1.46 Comm | 0.037214 | 0.037214 | 0.037214 | 0.0 | 3.66 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.08 Other | | 0.1063 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 399874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399874 -409.85604 -409.85604 -150.2164 45.553661 -22.127519 -474.07534 -409.85604 0 399900 -409.85708 -409.85708 -5.7210736 -1.7509204 -3.2314651 -12.180835 -409.85708 0 400000 -409.85714 -409.85714 5.3094081 2.5494002 8.9285387 4.4502853 -409.85714 0 400100 -409.85714 -409.85714 1.3195402 0.90454946 0.073513392 2.9805577 -409.85714 0 400200 -409.85714 -409.85714 -0.92533419 -1.1167504 -1.2868282 -0.372424 -409.85714 0 400300 -409.85714 -409.85714 0.025924364 0.044590639 -0.014065685 0.047248138 -409.85714 0 400400 -409.85714 -409.85714 0.00076881202 0.0023205755 8.9392526e-05 -0.00010353194 -409.85714 0 400500 -409.85714 -409.85714 6.2447014e-07 -1.0738928e-05 2.871448e-05 -1.6102142e-05 -409.85714 0 400600 -409.85714 -409.85714 2.3286357e-08 -1.2613478e-08 -2.7412418e-08 1.0988497e-07 -409.85714 0 400700 -409.85714 -409.85714 2.5704574e-10 -3.120031e-10 1.1626804e-08 -1.0543664e-08 -409.85714 0 400703 -409.85714 -409.85714 -2.1023379e-08 -1.2522699e-08 -2.2277161e-08 -2.8270277e-08 -409.85714 0 Loop time of 0.985263 on 1 procs for 829 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 = -409.856037905 -409.857138244 -409.857138244 Force two-norm initial, final = 0.429579 3.28677e-11 Force max component initial, final = 0.406315 2.42308e-11 Final line search alpha, max atom move = 1 2.42308e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82611 | 0.82611 | 0.82611 | 0.0 | 83.85 Neigh | 0.020413 | 0.020413 | 0.020413 | 0.0 | 2.07 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 4.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.10 Other | | 0.09543 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 400703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400703 -409.90319 -409.90319 -211.72348 54.351246 -36.440477 -653.0812 -409.90319 0 400800 -409.90514 -409.90514 -1.948455 -2.1669798 -7.0650502 3.386665 -409.90514 0 400900 -409.90515 -409.90515 -1.3285827 -3.2964285 -0.6784017 -0.010917835 -409.90515 0 401000 -409.90515 -409.90515 -0.094767548 0.24885024 -0.46086167 -0.072291218 -409.90515 0 401100 -409.90515 -409.90515 0.008410462 0.00042580638 0.029621472 -0.0048158927 -409.90515 0 401200 -409.90515 -409.90515 0.0066353782 0.010421061 0.0035750654 0.0059100082 -409.90515 0 401300 -409.90515 -409.90515 1.2597302e-05 0.00025575778 -0.00010116013 -0.00011680575 -409.90515 0 401310 -409.90515 -409.90515 3.6205746e-06 -2.6818689e-05 1.6277343e-05 2.140307e-05 -409.90515 0 Loop time of 1.12645 on 1 procs for 607 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903186993 -409.905146426 -409.905146426 Force two-norm initial, final = 0.588305 3.71992e-08 Force max component initial, final = 0.559655 2.29761e-08 Final line search alpha, max atom move = 1 2.29761e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9123 | 0.9123 | 0.9123 | 0.0 | 80.99 Neigh | 0.034737 | 0.034737 | 0.034737 | 0.0 | 3.08 Comm | 0.073696 | 0.073696 | 0.073696 | 0.0 | 6.54 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.07 Other | | 0.1048 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 68 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 : 401310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401310 -409.96164 -409.96164 -249.90814 91.685502 -44.636416 -796.7735 -409.96164 0 401400 -409.96448 -409.96448 -3.8531625 -3.2156238 8.9770618 -17.320925 -409.96448 0 401500 -409.9645 -409.9645 -2.3449057 -0.53372143 -6.4467425 -0.054252991 -409.9645 0 401600 -409.9645 -409.9645 -0.025770464 -0.56731886 0.14353664 0.34647083 -409.9645 0 401700 -409.9645 -409.9645 0.016451763 0.021717485 0.013139769 0.014498037 -409.9645 0 401800 -409.9645 -409.9645 1.5027891e-05 9.8740604e-05 0.00019495917 -0.0002486161 -409.9645 0 401900 -409.9645 -409.9645 4.6110382e-08 -5.8387554e-08 -4.0884672e-09 2.0080717e-07 -409.9645 0 401997 -409.9645 -409.9645 3.6942688e-09 3.0040251e-09 3.9541159e-09 4.1246655e-09 -409.9645 0 Loop time of 1.28686 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 = -409.961638733 -409.964499351 -409.964499351 Force two-norm initial, final = 0.71838 6.68368e-12 Force max component initial, final = 0.682654 3.5343e-12 Final line search alpha, max atom move = 1 3.5343e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 79.31 Neigh | 0.056591 | 0.056591 | 0.056591 | 0.0 | 4.40 Comm | 0.08141 | 0.08141 | 0.08141 | 0.0 | 6.33 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.07 Other | | 0.1271 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 52 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 : 401997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401997 -410.03018 -410.03018 -264.90786 139.56686 -45.820673 -888.46976 -410.03018 0 402000 -410.03092 -410.03092 402.75717 -331.7221 401.58296 1138.4106 -410.03092 0 402100 -410.03376 -410.03376 -1.0699169 31.583318 -23.463018 -11.33005 -410.03376 0 402200 -410.03377 -410.03377 1.1907006 1.760706 -0.18358247 1.9949783 -410.03377 0 402300 -410.03377 -410.03377 0.89087497 1.1723678 0.83512559 0.66513154 -410.03377 0 402400 -410.03378 -410.03378 0.061677722 0.074556092 0.10271882 0.007758253 -410.03378 0 402500 -410.03378 -410.03378 0.11710147 0.073160003 0.15026062 0.1278838 -410.03378 0 402600 -410.03378 -410.03378 -5.1720584e-05 -7.2170626e-05 -0.00047119155 0.00038820043 -410.03378 0 402615 -410.03378 -410.03378 -0.00032890234 0.00020022449 -0.0051765679 0.0039896364 -410.03378 0 Loop time of 1.22649 on 1 procs for 618 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 = -410.030178434 -410.033775319 -410.033775319 Force two-norm initial, final = 0.805165 5.62517e-06 Force max component initial, final = 0.761038 4.43305e-06 Final line search alpha, max atom move = 1 4.43305e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 81.74 Neigh | 0.061515 | 0.061515 | 0.061515 | 0.0 | 5.02 Comm | 0.05708 | 0.05708 | 0.05708 | 0.0 | 4.65 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1045 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 402615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402615 -410.10564 -410.10564 -261.45419 180.84006 -40.413123 -924.7895 -410.10564 0 402700 -410.10962 -410.10962 1.1090482 6.5067677 -13.858896 10.679273 -410.10962 0 402800 -410.10965 -410.10965 -1.5420123 -1.2757553 -1.7322586 -1.6180231 -410.10965 0 402900 -410.10965 -410.10965 -0.036252678 -0.034862035 0.0010366285 -0.074932627 -410.10965 0 403000 -410.10965 -410.10965 -3.2400543e-06 0.00018150867 0.0001819286 -0.00037315744 -410.10965 0 403100 -410.10965 -410.10965 -3.7219899e-09 1.4432049e-07 -1.2042783e-08 -1.4344368e-07 -410.10965 0 403134 -410.10965 -410.10965 2.3843457e-08 2.1787202e-08 2.8064712e-08 2.1678458e-08 -410.10965 0 Loop time of 1.01073 on 1 procs for 519 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 = -410.105637899 -410.109648529 -410.109648529 Force two-norm initial, final = 0.843956 4.2652e-11 Force max component initial, final = 0.791956 2.40284e-11 Final line search alpha, max atom move = 1 2.40284e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77642 | 0.77642 | 0.77642 | 0.0 | 76.82 Neigh | 0.081046 | 0.081046 | 0.081046 | 0.0 | 8.02 Comm | 0.046195 | 0.046195 | 0.046195 | 0.0 | 4.57 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.1064 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 403134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403134 -410.18316 -410.18316 -246.27888 203.8751 -32.004463 -910.70728 -410.18316 0 403200 -410.18708 -410.18708 -69.979065 -77.015824 -56.088524 -76.832847 -410.18708 0 403300 -410.18717 -410.18717 1.4875016 4.9485554 -3.1165828 2.6305321 -410.18717 0 403400 -410.18718 -410.18718 -0.43301822 0.88313498 -0.11146536 -2.0707243 -410.18718 0 403500 -410.18718 -410.18718 -0.0024120392 -0.0085975297 0.0039132971 -0.002551885 -410.18718 0 403524 -410.18718 -410.18718 -0.0009045292 -0.0046726677 0.0026574354 -0.00069835527 -410.18718 0 Loop time of 0.858708 on 1 procs for 390 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 = -410.183164766 -410.187177537 -410.187177537 Force two-norm initial, final = 0.836234 6.23866e-06 Force max component initial, final = 0.779713 3.99872e-06 Final line search alpha, max atom move = 1 3.99872e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62563 | 0.62563 | 0.62563 | 0.0 | 72.86 Neigh | 0.11669 | 0.11669 | 0.11669 | 0.0 | 13.59 Comm | 0.032666 | 0.032666 | 0.032666 | 0.0 | 3.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.08311 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 145 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 : 403524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403524 -410.25677 -410.25677 -226.19967 194.99539 -25.965161 -847.62922 -410.25677 0 403600 -410.2603 -410.2603 -1.7548497 12.91173 -49.980248 31.803968 -410.2603 0 403700 -410.26032 -410.26032 -3.8262691 -4.1215553 -5.1656063 -2.1916455 -410.26032 0 403800 -410.26032 -410.26032 -0.054184028 1.7637346 -0.73393563 -1.1923511 -410.26032 0 403900 -410.26032 -410.26032 0.070205715 0.079569721 0.059014015 0.072033408 -410.26032 0 404000 -410.26032 -410.26032 0.00059429001 0.0023789207 -0.00050996735 -8.6083309e-05 -410.26032 0 404100 -410.26032 -410.26032 3.6470565e-08 2.3196443e-05 4.7903002e-05 -7.0990033e-05 -410.26032 0 404111 -410.26032 -410.26032 2.4458774e-05 2.7058275e-05 2.3355138e-05 2.2962909e-05 -410.26032 0 Loop time of 1.16394 on 1 procs for 587 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 = -410.256771792 -410.260321049 -410.260321049 Force two-norm initial, final = 0.779498 3.6442e-08 Force max component initial, final = 0.725551 2.31509e-08 Final line search alpha, max atom move = 1 2.31509e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88535 | 0.88535 | 0.88535 | 0.0 | 76.07 Neigh | 0.070795 | 0.070795 | 0.070795 | 0.0 | 6.08 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 2.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.07 Other | | 0.1743 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 60 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 : 404111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404111 -410.31983 -410.31983 -200.64645 148.6593 -25.57494 -725.02372 -410.31983 0 404200 -410.32242 -410.32242 7.4268542 -1.8232233 3.4726209 20.631165 -410.32242 0 404300 -410.32244 -410.32244 -0.68523577 -1.2652801 -0.17458417 -0.61584305 -410.32244 0 404400 -410.32244 -410.32244 0.24452489 0.12099002 0.65132664 -0.038741976 -410.32244 0 404500 -410.32244 -410.32244 -0.0011089675 -0.0010865059 -0.0010240977 -0.0012162991 -410.32244 0 404587 -410.32244 -410.32244 9.4897718e-06 9.5904436e-06 1.9006251e-05 -1.2737891e-07 -410.32244 0 Loop time of 0.851466 on 1 procs for 476 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 = -410.319830605 -410.322441474 -410.322441474 Force two-norm initial, final = 0.663441 2.146e-08 Force max component initial, final = 0.620482 1.62634e-08 Final line search alpha, max atom move = 1 1.62634e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66045 | 0.66045 | 0.66045 | 0.0 | 77.57 Neigh | 0.073508 | 0.073508 | 0.073508 | 0.0 | 8.63 Comm | 0.031216 | 0.031216 | 0.031216 | 0.0 | 3.67 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.08567 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 58 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 : 404587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404587 -410.36559 -410.36559 -160.38918 73.540598 -26.294077 -528.41406 -410.36559 0 404600 -410.36672 -410.36672 -0.068231881 57.045803 -49.691883 -7.558616 -410.36672 0 404700 -410.36697 -410.36697 -3.8597349 -3.2565481 -2.6004781 -5.7221785 -410.36697 0 404800 -410.36697 -410.36697 0.4451966 1.5015176 -0.14026441 -0.025663407 -410.36697 0 404900 -410.36697 -410.36697 1.1049081 0.30289732 0.93997495 2.071852 -410.36697 0 405000 -410.36697 -410.36697 0.31345425 0.47687381 0.16014642 0.30334251 -410.36697 0 405100 -410.36697 -410.36697 0.2661055 0.74851854 -0.055335157 0.10513311 -410.36697 0 405200 -410.36697 -410.36697 0.077112453 0.11940618 0.051399204 0.060531978 -410.36697 0 405245 -410.36697 -410.36697 -0.035510812 -0.039367889 -0.021400328 -0.045764218 -410.36697 0 Loop time of 0.552786 on 1 procs for 658 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 = -410.365594988 -410.366974437 -410.366974437 Force two-norm initial, final = 0.478694 6.77943e-05 Force max component initial, final = 0.452145 3.91639e-05 Final line search alpha, max atom move = 1 3.91639e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43307 | 0.43307 | 0.43307 | 0.0 | 78.34 Neigh | 0.050746 | 0.050746 | 0.050746 | 0.0 | 9.18 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 3.21 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.05045 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 68 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 : 405245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405245 -410.38824 -410.38824 -97.624857 -13.715977 -19.169924 -259.98867 -410.38824 0 405300 -410.38858 -410.38858 -5.6866939 -8.0337213 -3.2645928 -5.7617675 -410.38858 0 405400 -410.38859 -410.38859 -0.32496669 3.8457624 1.8275366 -6.6481991 -410.38859 0 405500 -410.38859 -410.38859 -1.1394901 -1.3663179 0.37351823 -2.4256707 -410.38859 0 405600 -410.38859 -410.38859 -0.020424189 0.1456928 -0.25851364 0.051548272 -410.38859 0 405700 -410.38859 -410.38859 0.00017798477 -0.00019880816 0.0015574741 -0.00082471167 -410.38859 0 405800 -410.38859 -410.38859 -9.7004932e-05 -0.00016267689 0.00018071684 -0.00030905475 -410.38859 0 405900 -410.38859 -410.38859 -2.488466e-06 9.081172e-07 -1.7690112e-05 9.3165964e-06 -410.38859 0 406000 -410.38859 -410.38859 1.7754086e-08 -2.098897e-07 2.6924845e-07 -6.0964975e-09 -410.38859 0 406100 -410.38859 -410.38859 -1.92255e-09 -8.2590245e-10 -2.4679984e-09 -2.4737492e-09 -410.38859 0 406106 -410.38859 -410.38859 5.5676335e-10 1.20237e-09 6.8617291e-10 -2.182529e-10 -410.38859 0 Loop time of 0.668762 on 1 procs for 861 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 = -410.388243915 -410.388588267 -410.388588267 Force two-norm initial, final = 0.23436 1.86448e-12 Force max component initial, final = 0.222433 1.02856e-12 Final line search alpha, max atom move = 1 1.02856e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55816 | 0.55816 | 0.55816 | 0.0 | 83.46 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.93 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 3.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.13 Other | | 0.06756 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 406106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406106 -410.38472 -410.38472 -17.850239 -100.01648 -0.82115486 47.286924 -410.38472 0 406200 -410.38478 -410.38478 -0.13669633 1.8829701 1.4966694 -3.7897285 -410.38478 0 406300 -410.38478 -410.38478 -0.32547764 -1.7685469 -0.90303409 1.6951481 -410.38478 0 406400 -410.38478 -410.38478 0.41645142 -0.82728363 1.1968278 0.87981004 -410.38478 0 406500 -410.38478 -410.38478 0.022296771 0.26236999 0.046961883 -0.24244156 -410.38478 0 406600 -410.38478 -410.38478 -0.02064354 -0.01755393 -0.024436895 -0.019939795 -410.38478 0 406700 -410.38478 -410.38478 -0.00010106172 0.00064050699 -0.00033502832 -0.00060866383 -410.38478 0 406800 -410.38478 -410.38478 3.2916044e-06 4.549131e-05 -7.0122309e-06 -2.8604266e-05 -410.38478 0 406900 -410.38478 -410.38478 -8.6910951e-09 2.6317496e-08 -1.6483218e-08 -3.5907564e-08 -410.38478 0 406904 -410.38478 -410.38478 -4.0383313e-08 -6.6670713e-08 -1.730561e-08 -3.7173616e-08 -410.38478 0 Loop time of 0.731381 on 1 procs for 798 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 = -410.384722426 -410.384779896 -410.384779896 Force two-norm initial, final = 0.0993585 6.71037e-11 Force max component initial, final = 0.0855625 5.7039e-11 Final line search alpha, max atom move = 1 5.7039e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61882 | 0.61882 | 0.61882 | 0.0 | 84.61 Neigh | 0.0043304 | 0.0043304 | 0.0043304 | 0.0 | 0.59 Comm | 0.030986 | 0.030986 | 0.030986 | 0.0 | 4.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.11 Other | | 0.07631 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 406904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406904 -410.35626 -410.35626 62.453427 -176.45637 25.701088 338.11556 -410.35626 0 407000 -410.35689 -410.35689 0.44426198 5.0908264 -2.4390697 -1.3189707 -410.35689 0 407100 -410.35689 -410.35689 -0.065272463 0.041336113 -0.21877317 -0.018380337 -410.35689 0 407200 -410.35689 -410.35689 -0.23188815 0.094534761 -0.23957644 -0.55062277 -410.35689 0 407300 -410.35689 -410.35689 -0.037613375 -0.11168951 0.18118964 -0.18234025 -410.35689 0 407365 -410.35689 -410.35689 0.003713315 0.0040847973 0.0037332003 0.0033219475 -410.35689 0 Loop time of 0.353426 on 1 procs for 461 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 = -410.356260587 -410.356890947 -410.356890947 Force two-norm initial, final = 0.34266 7.17649e-06 Force max component initial, final = 0.289249 3.49521e-06 Final line search alpha, max atom move = 1 3.49521e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29108 | 0.29108 | 0.29108 | 0.0 | 82.36 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 4.39 Comm | 0.011976 | 0.011976 | 0.011976 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.11 Other | | 0.03437 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 407365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407365 -410.30795 -410.30795 127.46741 -235.4881 54.889154 563.00119 -410.30795 0 407400 -410.30947 -410.30947 7.9971462 34.46884 -58.699157 48.221756 -410.30947 0 407500 -410.30957 -410.30957 -0.25337132 0.92280416 -2.1160755 0.43315733 -410.30957 0 407600 -410.30957 -410.30957 -0.35210437 -0.80223379 1.0173213 -1.2714007 -410.30957 0 407700 -410.30957 -410.30957 -0.15808282 -0.40060182 -0.6807874 0.60714075 -410.30957 0 407800 -410.30957 -410.30957 -0.12932473 -0.17077289 -0.11870274 -0.098498558 -410.30957 0 407900 -410.30957 -410.30957 0.00031147817 0.00058086246 0.00026052262 9.3049448e-05 -410.30957 0 408000 -410.30957 -410.30957 -6.5561136e-06 -6.1204213e-06 -1.030447e-05 -3.2434499e-06 -410.30957 0 408042 -410.30957 -410.30957 -1.0839652e-07 2.1086522e-07 5.7410733e-07 -1.1101621e-06 -410.30957 0 Loop time of 0.674586 on 1 procs for 677 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 = -410.307951465 -410.309573841 -410.309573841 Force two-norm initial, final = 0.550314 1.76906e-09 Force max component initial, final = 0.481657 9.49596e-10 Final line search alpha, max atom move = 1 9.49596e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 84.28 Neigh | 0.023856 | 0.023856 | 0.023856 | 0.0 | 3.54 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 4.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.09 Other | | 0.04964 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 408042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408042 -410.2467 -410.2467 171.79251 -270.41015 80.057447 705.73024 -410.2467 0 408100 -410.24913 -410.24913 21.228518 0.99794467 17.625911 45.061697 -410.24913 0 408200 -410.24918 -410.24918 0.62243954 1.342159 -1.1238585 1.6490181 -410.24918 0 408300 -410.24918 -410.24918 0.0036418161 0.015386202 -0.0095037208 0.0050429675 -410.24918 0 408344 -410.24918 -410.24918 -0.021572704 -0.025003372 -0.014509433 -0.025205308 -410.24918 0 Loop time of 0.245551 on 1 procs for 302 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 = -410.246695592 -410.249181948 -410.249181948 Force two-norm initial, final = 0.683663 3.56515e-05 Force max component initial, final = 0.603823 2.15616e-05 Final line search alpha, max atom move = 1 2.15616e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19094 | 0.19094 | 0.19094 | 0.0 | 77.76 Neigh | 0.023616 | 0.023616 | 0.023616 | 0.0 | 9.62 Comm | 0.0086913 | 0.0086913 | 0.0086913 | 0.0 | 3.54 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.12 Other | | 0.02196 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 408344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408344 -410.20303 -410.20303 195.77778 43.053751 -9.1988219 553.4784 -410.20303 0 408400 -410.20439 -410.20439 -4.6659871 -7.7279357 -3.6704937 -2.5995318 -410.20439 0 408500 -410.20441 -410.20441 2.5773137 4.3393138 0.70127097 2.6913563 -410.20441 0 408600 -410.20441 -410.20441 -0.92920756 -1.8764483 0.2816248 -1.1927992 -410.20441 0 408700 -410.20441 -410.20441 -0.032952002 0.66148917 -0.56293993 -0.19740524 -410.20441 0 408800 -410.20441 -410.20441 0.012674169 0.059080895 0.02242192 -0.043480307 -410.20441 0 408900 -410.20441 -410.20441 5.3386702e-05 6.4823342e-05 7.5064058e-05 2.0272706e-05 -410.20441 0 409000 -410.20441 -410.20441 3.6335994e-06 3.7955647e-06 5.0176033e-06 2.0876302e-06 -410.20441 0 409100 -410.20441 -410.20441 2.5507268e-07 4.0591489e-07 4.0807596e-07 -4.8772795e-08 -410.20441 0 409156 -410.20441 -410.20441 -5.7921182e-09 3.899139e-09 -1.1040638e-08 -1.0234856e-08 -410.20441 0 Loop time of 0.618014 on 1 procs for 812 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 = -410.203030097 -410.20440924 -410.20440924 Force two-norm initial, final = 0.499644 1.39464e-11 Force max component initial, final = 0.473619 9.44946e-12 Final line search alpha, max atom move = 1 9.44946e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51776 | 0.51776 | 0.51776 | 0.0 | 83.78 Neigh | 0.018096 | 0.018096 | 0.018096 | 0.0 | 2.93 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 3.31 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.13 Other | | 0.06075 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 409156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409156 -410.12985 -410.12985 217.96741 -262.14643 68.255177 847.79348 -410.12985 0 409200 -410.13311 -410.13311 -12.191078 -29.766042 -15.66149 8.8542985 -410.13311 0 409300 -410.13324 -410.13324 4.9310951 2.9046444 9.6327177 2.2559233 -410.13324 0 409400 -410.13325 -410.13325 1.5989686 3.326838 2.2492147 -0.77914689 -410.13325 0 409500 -410.13325 -410.13325 1.3096551 0.80822957 2.982399 0.13833668 -410.13325 0 409600 -410.13325 -410.13325 -0.01764018 -0.098667802 0.037905301 0.0078419594 -410.13325 0 409700 -410.13325 -410.13325 -0.0024347595 0.0099515449 -0.013262977 -0.0039928461 -410.13325 0 409751 -410.13325 -410.13325 0.001660983 0.0013561087 0.0015087559 0.0021180845 -410.13325 0 Loop time of 0.748693 on 1 procs for 595 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 = -410.129849611 -410.13324706 -410.13324706 Force two-norm initial, final = 0.801432 2.88049e-06 Force max component initial, final = 0.725577 1.8124e-06 Final line search alpha, max atom move = 1 1.8124e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61943 | 0.61943 | 0.61943 | 0.0 | 82.73 Neigh | 0.036168 | 0.036168 | 0.036168 | 0.0 | 4.83 Comm | 0.0329 | 0.0329 | 0.0329 | 0.0 | 4.39 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.05948 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 409751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409751 -410.06026 -410.06026 235.75877 -228.1573 75.895331 859.53827 -410.06026 0 409800 -410.06352 -410.06352 -16.939615 -2.4445284 -14.627272 -33.747046 -410.06352 0 409900 -410.0636 -410.0636 -0.16740837 0.82007895 -0.046620039 -1.275684 -410.0636 0 410000 -410.0636 -410.0636 0.10305963 0.099743207 0.13041451 0.079021185 -410.0636 0 410100 -410.0636 -410.0636 0.00015548129 0.00032553807 -8.3182295e-05 0.00022408808 -410.0636 0 410200 -410.0636 -410.0636 5.5100295e-07 7.3164448e-07 4.5846386e-07 4.6290051e-07 -410.0636 0 410209 -410.0636 -410.0636 -3.1560964e-07 -4.5921744e-07 -3.3532354e-07 -1.5228793e-07 -410.0636 0 Loop time of 0.431626 on 1 procs for 458 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 = -410.060264167 -410.063601266 -410.063601266 Force two-norm initial, final = 0.802554 5.0839e-10 Force max component initial, final = 0.735757 3.93244e-10 Final line search alpha, max atom move = 1 3.93244e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35035 | 0.35035 | 0.35035 | 0.0 | 81.17 Neigh | 0.021133 | 0.021133 | 0.021133 | 0.0 | 4.90 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 3.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.04625 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 410209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410209 -409.99735 -409.99735 244.05487 -166.18645 75.59996 822.7511 -409.99735 0 410300 -410.00025 -410.00025 -8.4916551 -33.721167 23.500985 -15.254783 -410.00025 0 410400 -410.00028 -410.00028 -0.18998586 -0.1915971 0.08542552 -0.463786 -410.00028 0 410500 -410.00028 -410.00028 -0.14013835 0.12244095 -0.079873398 -0.46298261 -410.00028 0 410600 -410.00028 -410.00028 0.061156973 -0.055535762 0.13723387 0.10177281 -410.00028 0 410700 -410.00028 -410.00028 0.0002615068 0.00059302164 -5.3107777e-05 0.00024460654 -410.00028 0 410800 -410.00028 -410.00028 1.1262847e-06 1.4724398e-05 -9.9204942e-06 -1.42505e-06 -410.00028 0 410900 -410.00028 -410.00028 4.8877208e-08 6.0620852e-08 1.4021837e-07 -5.4207603e-08 -410.00028 0 410913 -410.00028 -410.00028 -3.6309867e-08 -5.0258814e-08 -1.6598651e-08 -4.2072136e-08 -410.00028 0 Loop time of 0.760457 on 1 procs for 704 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 = -409.997352733 -410.000277418 -410.000277418 Force two-norm initial, final = 0.756584 5.92606e-11 Force max component initial, final = 0.704404 4.30449e-11 Final line search alpha, max atom move = 1 4.30449e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5895 | 0.5895 | 0.5895 | 0.0 | 77.52 Neigh | 0.071823 | 0.071823 | 0.071823 | 0.0 | 9.44 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.74 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.07741 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 410913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410913 -409.94425 -409.94425 239.1531 -90.336314 69.662183 738.13343 -409.94425 0 411000 -409.94652 -409.94652 11.274077 6.8214134 19.436701 7.5641179 -409.94652 0 411100 -409.94653 -409.94653 0.083122281 -0.51582905 0.49394818 0.27124771 -409.94653 0 411200 -409.94653 -409.94653 0.085544694 -0.23959792 0.085955799 0.41027621 -409.94653 0 411300 -409.94653 -409.94653 0.18307534 0.17833966 0.1648946 0.20599176 -409.94653 0 411400 -409.94653 -409.94653 0.044349588 0.04500334 0.049139067 0.038906356 -409.94653 0 411445 -409.94653 -409.94653 -0.00052352011 0.0011598285 0.00042945411 -0.0031598429 -409.94653 0 Loop time of 0.623904 on 1 procs for 532 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 = -409.944252939 -409.946530106 -409.946530106 Force two-norm initial, final = 0.669635 3.26791e-06 Force max component initial, final = 0.632089 2.70565e-06 Final line search alpha, max atom move = 1 2.70565e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47741 | 0.47741 | 0.47741 | 0.0 | 76.52 Neigh | 0.063687 | 0.063687 | 0.063687 | 0.0 | 10.21 Comm | 0.033457 | 0.033457 | 0.033457 | 0.0 | 5.36 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.04865 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 48 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 : 411445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411445 -409.90249 -409.90249 211.41462 -35.063261 56.934274 612.37285 -409.90249 0 411500 -409.90398 -409.90398 43.90172 23.563911 34.334325 73.806924 -409.90398 0 411600 -409.90402 -409.90402 -0.30145057 -0.69032667 0.49793947 -0.71196449 -409.90402 0 411700 -409.90402 -409.90402 -0.14057385 -0.012839362 -0.12697377 -0.28190841 -409.90402 0 411800 -409.90402 -409.90402 0.0027589639 -0.019340381 0.02124987 0.0063674029 -409.90402 0 411900 -409.90402 -409.90402 3.9251581e-06 0.00020593337 2.3136964e-05 -0.00021729486 -409.90402 0 412000 -409.90402 -409.90402 -2.0445313e-05 -2.4362962e-05 -2.0674171e-05 -1.6298805e-05 -409.90402 0 412091 -409.90402 -409.90402 5.206755e-09 9.4300479e-09 4.0672935e-09 2.1229235e-09 -409.90402 0 Loop time of 0.55143 on 1 procs for 646 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 = -409.902493465 -409.904022067 -409.904022067 Force two-norm initial, final = 0.551399 1.89839e-11 Force max component initial, final = 0.524504 8.07879e-12 Final line search alpha, max atom move = 1 8.07879e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45494 | 0.45494 | 0.45494 | 0.0 | 82.50 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 4.09 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.33 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.12 Other | | 0.05482 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 412091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412091 -409.87249 -409.87249 159.33763 -21.005357 38.522469 460.49578 -409.87249 0 412100 -409.87312 -409.87312 -130.47505 -268.83175 51.232681 -173.82608 -409.87312 0 412200 -409.87332 -409.87332 5.2117355 12.373766 -4.7781894 8.0396299 -409.87332 0 412300 -409.87332 -409.87332 -0.0005237505 0.063014364 -0.098657671 0.034072056 -409.87332 0 412400 -409.87332 -409.87332 -2.0886968e-05 0.00012669323 -5.6933396e-05 -0.00013242073 -409.87332 0 412500 -409.87332 -409.87332 -0.00011813716 -0.00020131987 -3.5270016e-05 -0.0001178216 -409.87332 0 412600 -409.87332 -409.87332 -9.5595214e-10 -1.4023776e-09 -3.4477059e-09 1.982227e-09 -409.87332 0 412608 -409.87332 -409.87332 -1.4349399e-09 -1.5399022e-09 1.4234505e-09 -4.1883679e-09 -409.87332 0 Loop time of 0.681019 on 1 procs for 517 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 = -409.872489097 -409.873321913 -409.873321913 Force two-norm initial, final = 0.412829 7.54081e-12 Force max component initial, final = 0.394492 3.58789e-12 Final line search alpha, max atom move = 1 3.58789e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59704 | 0.59704 | 0.59704 | 0.0 | 87.67 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.77 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.21 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.04934 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 412608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412608 -409.8545 -409.8545 100.90211 -19.781707 21.340648 301.14738 -409.8545 0 412700 -409.85482 -409.85482 27.800637 21.456429 25.895106 36.050377 -409.85482 0 412800 -409.85483 -409.85483 0.013950626 0.11789577 -0.09816187 0.02211798 -409.85483 0 412900 -409.85483 -409.85483 -0.006131285 -0.015980884 -0.0058616938 0.0034487225 -409.85483 0 412947 -409.85483 -409.85483 0.0095321561 -0.043261371 0.050044824 0.021813015 -409.85483 0 Loop time of 0.303367 on 1 procs for 339 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 = -409.854499848 -409.854825906 -409.854825906 Force two-norm initial, final = 0.26836 6.06557e-05 Force max component initial, final = 0.258019 4.2882e-05 Final line search alpha, max atom move = 1 4.2882e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24751 | 0.24751 | 0.24751 | 0.0 | 81.59 Neigh | 0.014741 | 0.014741 | 0.014741 | 0.0 | 4.86 Comm | 0.010327 | 0.010327 | 0.010327 | 0.0 | 3.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.12 Other | | 0.03035 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 32 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 : 412947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412947 -409.84902 -409.84902 54.757495 8.3807222 9.668236 146.22353 -409.84902 0 413000 -409.84908 -409.84908 -1.1950411 -0.55322252 2.0753179 -5.1072188 -409.84908 0 413100 -409.84909 -409.84909 0.45500846 0.72396597 0.68712583 -0.046066423 -409.84909 0 413200 -409.84909 -409.84909 0.017371977 0.018417737 0.0019647622 0.031733432 -409.84909 0 413300 -409.84909 -409.84909 0.00094054348 -0.00098033825 0.035146637 -0.031344669 -409.84909 0 413400 -409.84909 -409.84909 3.5289546e-05 4.3419464e-05 2.3084912e-05 3.936426e-05 -409.84909 0 413491 -409.84909 -409.84909 -3.2013179e-08 -2.808842e-08 -3.7754977e-08 -3.019614e-08 -409.84909 0 Loop time of 0.467627 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 = -409.849024956 -409.849085925 -409.849085925 Force two-norm initial, final = 0.128538 6.46741e-11 Force max component initial, final = 0.125294 3.23527e-11 Final line search alpha, max atom move = 1 3.23527e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39668 | 0.39668 | 0.39668 | 0.0 | 84.83 Neigh | 0.0061669 | 0.0061669 | 0.0061669 | 0.0 | 1.32 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.25 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.13 Other | | 0.04883 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 413491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413491 -409.85616 -409.85616 12.848998 48.013139 -0.16939828 -9.2967479 -409.85616 0 413500 -409.85619 -409.85619 -24.553267 -38.293203 -6.1790555 -29.187544 -409.85619 0 413600 -409.85619 -409.85619 0.40753263 0.326492 0.13347335 0.76263254 -409.85619 0 413700 -409.85619 -409.85619 0.21569345 -0.14282358 -0.026511141 0.81641508 -409.85619 0 413800 -409.85619 -409.85619 0.002315773 0.0019624206 0.0026706379 0.0023142605 -409.85619 0 413879 -409.85619 -409.85619 9.9586435e-05 8.6261547e-05 9.1132469e-05 0.00012136529 -409.85619 0 Loop time of 0.464269 on 1 procs for 388 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 = -409.85616183 -409.856189135 -409.856189135 Force two-norm initial, final = 0.0487568 1.84298e-07 Force max component initial, final = 0.0411426 1.03999e-07 Final line search alpha, max atom move = 1 1.03999e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40193 | 0.40193 | 0.40193 | 0.0 | 86.57 Neigh | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 0.75 Comm | 0.01081 | 0.01081 | 0.01081 | 0.0 | 2.33 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.09 Other | | 0.04754 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 413879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413879 -409.8752 -409.8752 -44.95213 56.367512 -13.125227 -178.09867 -409.8752 0 413900 -409.87542 -409.87542 -39.294818 -64.304563 -0.23446185 -53.345428 -409.87542 0 414000 -409.87543 -409.87543 -3.1431645 -5.0653994 -4.2080406 -0.15605366 -409.87543 0 414100 -409.87543 -409.87543 -0.30025421 -0.48916172 -1.2765774 0.86497653 -409.87543 0 414200 -409.87543 -409.87543 0.28952722 -0.16115574 0.3981379 0.63159949 -409.87543 0 414300 -409.87543 -409.87543 0.0017351935 -0.0080501814 0.0052382907 0.0080174713 -409.87543 0 414400 -409.87543 -409.87543 -0.0095206594 -0.011673811 -0.011893293 -0.0049948748 -409.87543 0 414500 -409.87543 -409.87543 -0.0014434756 -0.0022246352 -0.00068135881 -0.0014244328 -409.87543 0 414600 -409.87543 -409.87543 1.3811175e-08 5.359845e-06 -1.0379119e-05 5.0607078e-06 -409.87543 0 414675 -409.87543 -409.87543 -1.9705617e-08 -4.0780765e-08 -1.4177819e-08 -4.1582669e-09 -409.87543 0 Loop time of 0.934098 on 1 procs for 796 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 = -409.875196748 -409.875434754 -409.875434754 Force two-norm initial, final = 0.173849 4.30729e-11 Force max component initial, final = 0.152614 3.49424e-11 Final line search alpha, max atom move = 1 3.49424e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78057 | 0.78057 | 0.78057 | 0.0 | 83.56 Neigh | 0.025819 | 0.025819 | 0.025819 | 0.0 | 2.76 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 2.36 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.1046 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 414675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414675 -409.90537 -409.90537 -117.54183 38.324289 -31.106871 -359.84292 -409.90537 0 414700 -409.90604 -409.90604 -3.5086521 -13.082016 -15.501551 18.057611 -409.90604 0 414800 -409.90609 -409.90609 -3.288252 0.7337051 -3.4229436 -7.1755174 -409.90609 0 414900 -409.90609 -409.90609 -1.7873988 -3.1999177 0.34415994 -2.5064386 -409.90609 0 415000 -409.90609 -409.90609 -0.58087226 -0.18711201 -1.6525047 0.09699994 -409.90609 0 415100 -409.90609 -409.90609 -0.11201345 0.081017873 -0.33818746 -0.078870755 -409.90609 0 415200 -409.90609 -409.90609 -0.027931096 -0.028037519 -0.023985559 -0.031770208 -409.90609 0 415300 -409.90609 -409.90609 -0.070084171 -0.11615576 -0.028203781 -0.065892974 -409.90609 0 415400 -409.90609 -409.90609 -0.021318632 -0.012474117 -0.026945864 -0.024535914 -409.90609 0 415500 -409.90609 -409.90609 1.1404828e-07 -8.771793e-07 -7.8403803e-07 2.0033622e-06 -409.90609 0 415580 -409.90609 -409.90609 1.5490732e-09 2.1252888e-08 1.0451491e-08 -2.7057159e-08 -409.90609 0 Loop time of 0.792303 on 1 procs for 905 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 = -409.905365601 -409.906089419 -409.906089419 Force two-norm initial, final = 0.330326 3.23916e-11 Force max component initial, final = 0.308337 2.31851e-11 Final line search alpha, max atom move = 1 2.31851e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66141 | 0.66141 | 0.66141 | 0.0 | 83.48 Neigh | 0.026245 | 0.026245 | 0.026245 | 0.0 | 3.31 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 3.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.12 Other | | 0.07766 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 415580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415580 -409.94656 -409.94656 -180.43325 41.488971 -48.057879 -534.73085 -409.94656 0 415600 -409.94789 -409.94789 13.879776 62.529514 -58.008918 37.118734 -409.94789 0 415700 -409.94799 -409.94799 -0.78444406 -0.41801277 -1.0906178 -0.84470157 -409.94799 0 415800 -409.94799 -409.94799 -0.0280854 -0.40674159 -0.18173192 0.50421732 -409.94799 0 415900 -409.94799 -409.94799 0.16010178 0.11579103 0.14652316 0.21799115 -409.94799 0 416000 -409.94799 -409.94799 -0.057060544 -0.017159384 -0.07414225 -0.079879999 -409.94799 0 416031 -409.94799 -409.94799 -0.060629582 -0.024610014 -0.13345536 -0.023823372 -409.94799 0 Loop time of 0.717141 on 1 procs for 451 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 = -409.946559436 -409.947992296 -409.947992296 Force two-norm initial, final = 0.485416 0.000120774 Force max component initial, final = 0.45814 0.00011432 Final line search alpha, max atom move = 1 0.00011432 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60103 | 0.60103 | 0.60103 | 0.0 | 83.81 Neigh | 0.024514 | 0.024514 | 0.024514 | 0.0 | 3.42 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 1.77 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.07831 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 416031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416031 -409.99869 -409.99869 -217.92308 83.500778 -58.197899 -679.0721 -409.99869 0 416100 -410.00088 -410.00088 -5.2788965 -4.5669167 -4.5021041 -6.7676688 -410.00088 0 416200 -410.0009 -410.0009 1.176627 0.84565903 0.11446025 2.5697617 -410.0009 0 416300 -410.0009 -410.0009 0.79247814 0.18799491 0.52939097 1.6600485 -410.0009 0 416400 -410.0009 -410.0009 -0.022302715 -0.52718366 0.4510755 0.0092000152 -410.0009 0 416500 -410.0009 -410.0009 0.0024709061 0.010651864 -0.0019137995 -0.0013253466 -410.0009 0 416600 -410.0009 -410.0009 0.0013178846 0.00062724075 0.00094466701 0.002381746 -410.0009 0 416700 -410.0009 -410.0009 0.00050568365 0.00055567854 0.00046824587 0.00049312653 -410.0009 0 416800 -410.0009 -410.0009 -1.3475329e-06 -1.7200129e-06 -1.6083154e-06 -7.1427032e-07 -410.0009 0 416860 -410.0009 -410.0009 7.1417469e-09 1.0378589e-10 6.1537338e-09 1.5167721e-08 -410.0009 0 Loop time of 0.939152 on 1 procs for 829 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 = -409.998690418 -410.000901952 -410.000901952 Force two-norm initial, final = 0.616378 3.30026e-11 Force max component initial, final = 0.581708 1.29942e-11 Final line search alpha, max atom move = 1 1.29942e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75097 | 0.75097 | 0.75097 | 0.0 | 79.96 Neigh | 0.033884 | 0.033884 | 0.033884 | 0.0 | 3.61 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 2.40 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.1308 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 52 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 : 416860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416860 -410.06053 -410.06053 -233.1492 140.46172 -61.86938 -778.03995 -410.06053 0 416900 -410.06329 -410.06329 -17.257098 -29.855431 -16.069298 -5.8465665 -410.06329 0 417000 -410.06341 -410.06341 -1.2506126 1.147232 -1.0156674 -3.8834024 -410.06341 0 417100 -410.06341 -410.06341 -2.7289219 -6.5532403 -2.0183722 0.38484666 -410.06341 0 417200 -410.06341 -410.06341 -0.39293713 0.3107094 -0.55133347 -0.93818731 -410.06341 0 417300 -410.06341 -410.06341 -0.099222026 -0.15439907 -0.038169462 -0.10509755 -410.06341 0 417373 -410.06341 -410.06341 0.051815632 0.050889823 0.00053536821 0.10402171 -410.06341 0 Loop time of 0.553744 on 1 procs for 513 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 = -410.060527232 -410.063411744 -410.063411744 Force two-norm initial, final = 0.710625 9.95555e-05 Force max component initial, final = 0.666351 8.91013e-05 Final line search alpha, max atom move = 1 8.91013e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4465 | 0.4465 | 0.4465 | 0.0 | 80.63 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 6.67 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.05347 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 417373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417373 -410.12915 -410.12915 -234.91686 185.07155 -62.075655 -827.74647 -410.12915 0 417400 -410.13224 -410.13224 -5.5859214 83.778961 -153.911 53.374275 -410.13224 0 417500 -410.13246 -410.13246 -9.261815 -25.827137 -6.2927006 4.3343924 -410.13246 0 417600 -410.13246 -410.13246 -0.63174897 -1.4637609 -1.0926742 0.66118816 -410.13246 0 417700 -410.13246 -410.13246 -0.42741313 -0.566917 -0.046054449 -0.66926795 -410.13246 0 417800 -410.13246 -410.13246 -0.0050763435 0.01501875 0.013704756 -0.043952536 -410.13246 0 417900 -410.13246 -410.13246 0.0013457565 0.0037691091 -0.016668061 0.016936221 -410.13246 0 418000 -410.13246 -410.13246 1.5764412e-06 7.8224706e-05 -1.7652546e-05 -5.5842836e-05 -410.13246 0 418100 -410.13246 -410.13246 -6.7893355e-06 -7.0037004e-06 -6.6071354e-06 -6.7571707e-06 -410.13246 0 418200 -410.13246 -410.13246 2.8250335e-09 1.2666582e-08 3.1271807e-08 -3.5463289e-08 -410.13246 0 418246 -410.13246 -410.13246 2.2693548e-09 2.1660529e-09 1.6689005e-09 2.973111e-09 -410.13246 0 Loop time of 1.40679 on 1 procs for 873 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 = -410.129153038 -410.132464054 -410.132464054 Force two-norm initial, final = 0.761794 4.15246e-12 Force max component initial, final = 0.70877 2.54621e-12 Final line search alpha, max atom move = 1 2.54621e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 84.86 Neigh | 0.044207 | 0.044207 | 0.044207 | 0.0 | 3.14 Comm | 0.032873 | 0.032873 | 0.032873 | 0.0 | 2.34 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.1348 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 70 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 : 418246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418246 -410.20003 -410.20003 -224.57357 212.70367 -57.996913 -828.42747 -410.20003 0 418300 -410.20333 -410.20333 56.130288 70.840629 41.331733 56.218503 -410.20333 0 418400 -410.20339 -410.20339 4.2134413 6.8860243 4.1180138 1.6362857 -410.20339 0 418500 -410.2034 -410.2034 1.2246315 2.3092791 0.25838954 1.1062259 -410.2034 0 418600 -410.2034 -410.2034 -3.4439673 -6.3035061 -1.7480267 -2.280369 -410.2034 0 418700 -410.2034 -410.2034 0.0018770996 0.0043854678 -0.032004091 0.033249922 -410.2034 0 418800 -410.2034 -410.2034 -0.0002608914 -5.3552086e-05 -0.0004118581 -0.00031726401 -410.2034 0 418900 -410.2034 -410.2034 1.7560249e-06 2.8076196e-06 2.6149657e-06 -1.5451064e-07 -410.2034 0 419000 -410.2034 -410.2034 1.1978723e-07 -1.2362605e-07 7.1955475e-08 4.1103228e-07 -410.2034 0 419064 -410.2034 -410.2034 -2.0973411e-09 -5.0810899e-09 -2.0470966e-09 8.361633e-10 -410.2034 0 Loop time of 1.2807 on 1 procs for 818 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200027095 -410.203397559 -410.203397559 Force two-norm initial, final = 0.767647 1.4125e-11 Force max component initial, final = 0.709203 4.34796e-12 Final line search alpha, max atom move = 1 4.34796e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 82.21 Neigh | 0.081916 | 0.081916 | 0.081916 | 0.0 | 6.40 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 2.48 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1131 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 419064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419064 -410.26728 -410.26728 -202.47564 218.95058 -50.464565 -775.91294 -410.26728 0 419100 -410.27011 -410.27011 -11.22203 8.3212939 -69.517487 27.530103 -410.27011 0 419200 -410.27024 -410.27024 -0.58275177 -0.81137384 -1.5143708 0.57748934 -410.27024 0 419300 -410.27025 -410.27025 -1.2816529 -1.2686631 -0.98426208 -1.5920335 -410.27025 0 419400 -410.27025 -410.27025 -1.0434083 -1.6018781 -0.35261414 -1.1757326 -410.27025 0 419500 -410.27025 -410.27025 -0.050343157 0.084439438 -0.21769269 -0.017776222 -410.27025 0 419600 -410.27025 -410.27025 -3.7188398e-05 0.0021734453 -0.00040813119 -0.0018768793 -410.27025 0 419700 -410.27025 -410.27025 -6.5598346e-06 -5.1295729e-05 5.3947851e-05 -2.2331626e-05 -410.27025 0 419800 -410.27025 -410.27025 -8.5412863e-09 -1.2028089e-08 -8.4511533e-10 -1.2750654e-08 -410.27025 0 419900 -410.27025 -410.27025 -2.9351487e-09 4.2085976e-09 -1.4474016e-08 1.4599721e-09 -410.27025 0 419905 -410.27025 -410.27025 1.4523069e-08 2.1108374e-08 1.3377515e-08 9.0833174e-09 -410.27025 0 Loop time of 0.936266 on 1 procs for 841 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 = -410.267277118 -410.270251503 -410.270251503 Force two-norm initial, final = 0.722611 2.34605e-11 Force max component initial, final = 0.664115 1.80592e-11 Final line search alpha, max atom move = 1 1.80592e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71116 | 0.71116 | 0.71116 | 0.0 | 75.96 Neigh | 0.070361 | 0.070361 | 0.070361 | 0.0 | 7.52 Comm | 0.041698 | 0.041698 | 0.041698 | 0.0 | 4.45 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.11 Other | | 0.1118 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 419905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419905 -410.32409 -410.32409 -167.19101 197.13346 -41.560624 -657.14586 -410.32409 0 420000 -410.32619 -410.32619 9.7054604 4.584504 21.537628 2.994249 -410.32619 0 420100 -410.3262 -410.3262 2.7011701 2.2737046 2.2279029 3.6019027 -410.3262 0 420200 -410.3262 -410.3262 1.7107613 2.2107972 0.35386098 2.5676257 -410.3262 0 420300 -410.3262 -410.3262 0.0054383483 -0.022692699 -0.071934598 0.11094234 -410.3262 0 420400 -410.3262 -410.3262 0.072641871 0.036909066 0.12166985 0.059346691 -410.3262 0 420462 -410.3262 -410.3262 0.0031792114 0.0018934483 0.0043809937 0.0032631922 -410.3262 0 Loop time of 0.484061 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 = -410.324087149 -410.326202945 -410.326202945 Force two-norm initial, final = 0.61383 7.01137e-06 Force max component initial, final = 0.562362 3.74873e-06 Final line search alpha, max atom move = 1 3.74873e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4028 | 0.4028 | 0.4028 | 0.0 | 83.21 Neigh | 0.015758 | 0.015758 | 0.015758 | 0.0 | 3.26 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.04876 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 420462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420462 -410.36343 -410.36343 -116.5284 144.41585 -33.555658 -460.44541 -410.36343 0 420500 -410.3644 -410.3644 5.3620792 6.8239691 8.1637694 1.0984992 -410.3644 0 420600 -410.36445 -410.36445 0.43993229 0.29605633 0.71809506 0.30564547 -410.36445 0 420700 -410.36445 -410.36445 0.90700493 0.39942439 0.38910238 1.932488 -410.36445 0 420800 -410.36445 -410.36445 0.55166337 0.40791494 0.31248979 0.93458539 -410.36445 0 420900 -410.36445 -410.36445 -0.064038563 -0.078978565 -0.17747149 0.064334363 -410.36445 0 421000 -410.36445 -410.36445 -0.0009677045 0.00025669759 0.00036977936 -0.0035295905 -410.36445 0 421100 -410.36445 -410.36445 -0.0031646482 -0.0088518153 0.010016703 -0.010658833 -410.36445 0 421200 -410.36445 -410.36445 -6.9682628e-07 6.9771636e-05 4.9813805e-05 -0.00012167592 -410.36445 0 421296 -410.36445 -410.36445 1.064267e-08 4.721964e-09 1.8688503e-08 8.5175426e-09 -410.36445 0 Loop time of 0.767733 on 1 procs for 834 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 = -410.363434825 -410.364453808 -410.364453808 Force two-norm initial, final = 0.431091 2.46403e-11 Force max component initial, final = 0.393977 1.59897e-11 Final line search alpha, max atom move = 1 1.59897e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64523 | 0.64523 | 0.64523 | 0.0 | 84.04 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 2.01 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 3.26 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.08093 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 421296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421296 -410.37954 -410.37954 -50.531525 66.62683 -25.759475 -192.46193 -410.37954 0 421300 -410.37962 -410.37962 -225.10249 -299.14537 -97.470528 -278.69157 -410.37962 0 421400 -410.37972 -410.37972 -1.2259618 3.5215589 -2.7333844 -4.4660599 -410.37972 0 421500 -410.37973 -410.37973 1.9152837 2.7447431 0.28050538 2.7206027 -410.37973 0 421600 -410.37973 -410.37973 -0.38818506 -0.6273087 0.15213245 -0.68937893 -410.37973 0 421700 -410.37973 -410.37973 0.00073320853 -0.010560815 -0.025060156 0.037820597 -410.37973 0 421800 -410.37973 -410.37973 -9.8239107e-05 7.8334983e-05 1.6695858e-05 -0.00038974816 -410.37973 0 421900 -410.37973 -410.37973 1.5649525e-05 2.3867348e-05 9.0180028e-06 1.4063226e-05 -410.37973 0 421981 -410.37973 -410.37973 -1.0079793e-07 -6.6635762e-08 -1.2315094e-07 -1.126071e-07 -410.37973 0 Loop time of 0.558796 on 1 procs for 685 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 = -410.379539684 -410.379727013 -410.379727013 Force two-norm initial, final = 0.182701 1.66966e-10 Force max component initial, final = 0.164663 1.05361e-10 Final line search alpha, max atom move = 1 1.05361e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47083 | 0.47083 | 0.47083 | 0.0 | 84.26 Neigh | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.32 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.056 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 421981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421981 -410.3697 -410.3697 24.952909 -23.631177 -15.377864 113.86777 -410.3697 0 422000 -410.36981 -410.36981 -35.925118 -46.942729 -14.074181 -46.758442 -410.36981 0 422100 -410.36982 -410.36982 4.4834468 -0.13661741 6.1927544 7.3942033 -410.36982 0 422200 -410.36982 -410.36982 0.73296196 0.15565258 0.80993208 1.2333012 -410.36982 0 422300 -410.36982 -410.36982 1.3346064 2.3592571 -0.27638868 1.9209508 -410.36982 0 422400 -410.36982 -410.36982 0.3078357 0.84242174 -0.60396378 0.68504914 -410.36982 0 422500 -410.36982 -410.36982 0.0060377014 0.0079904509 0.0031802169 0.0069424364 -410.36982 0 422540 -410.36982 -410.36982 0.00023708517 -6.5923457e-05 -7.3759115e-05 0.00085093808 -410.36982 0 Loop time of 0.708636 on 1 procs for 559 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 = -410.369697907 -410.369822802 -410.369822802 Force two-norm initial, final = 0.110721 1.57423e-06 Force max component initial, final = 0.0974166 7.27971e-07 Final line search alpha, max atom move = 1 7.27971e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6084 | 0.6084 | 0.6084 | 0.0 | 85.86 Neigh | 0.0099728 | 0.0099728 | 0.0099728 | 0.0 | 1.41 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 2.25 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.08 Other | | 0.0736 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 422540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422540 -410.33538 -410.33538 96.500413 -114.36071 -1.8720796 405.73403 -410.33538 0 422600 -410.33626 -410.33626 -10.222458 3.5848405 -17.385681 -16.866533 -410.33626 0 422700 -410.33627 -410.33627 -0.22007784 -0.1454503 -0.17124556 -0.34353767 -410.33627 0 422800 -410.33627 -410.33627 -0.0027228413 -0.056953602 0.026227188 0.02255789 -410.33627 0 422900 -410.33627 -410.33627 0.00017330499 0.00026133895 8.7383505e-05 0.0001711925 -410.33627 0 423000 -410.33627 -410.33627 4.3426967e-07 1.8557731e-07 5.9645046e-07 5.2078123e-07 -410.33627 0 423023 -410.33627 -410.33627 -1.9263333e-07 -3.5918688e-07 -1.0464982e-07 -1.140633e-07 -410.33627 0 Loop time of 0.528848 on 1 procs for 483 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 = -410.335378996 -410.336272534 -410.336272534 Force two-norm initial, final = 0.381124 4.54439e-10 Force max component initial, final = 0.347123 3.07366e-10 Final line search alpha, max atom move = 1 3.07366e-10 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41276 | 0.41276 | 0.41276 | 0.0 | 78.05 Neigh | 0.047381 | 0.047381 | 0.047381 | 0.0 | 8.96 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 2.71 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.05375 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 423023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423023 -410.28159 -410.28159 151.86272 -193.24237 14.56308 634.26746 -410.28159 0 423100 -410.28361 -410.28361 -9.3867997 3.0801453 -4.8214995 -26.419045 -410.28361 0 423200 -410.28362 -410.28362 0.76505992 2.5692417 -1.2288309 0.95476894 -410.28362 0 423300 -410.28362 -410.28362 0.8894739 3.1108519 -0.37168071 -0.070749527 -410.28362 0 423400 -410.28362 -410.28362 0.039667649 0.78681678 0.73236601 -1.4001798 -410.28362 0 423500 -410.28362 -410.28362 0.096316779 0.095197524 0.11025829 0.083494523 -410.28362 0 423600 -410.28362 -410.28362 0.24162445 0.33480475 0.26187676 0.12819184 -410.28362 0 423700 -410.28362 -410.28362 0.0044158453 0.0052511554 0.0093149853 -0.0013186047 -410.28362 0 423800 -410.28362 -410.28362 6.25714e-05 0.00018418633 9.4767169e-05 -9.1239304e-05 -410.28362 0 423900 -410.28362 -410.28362 1.1444522e-06 1.5106505e-06 6.8247138e-07 1.2402347e-06 -410.28362 0 423923 -410.28362 -410.28362 -1.2229495e-07 -1.6785833e-07 -7.4461724e-08 -1.2456479e-07 -410.28362 0 Loop time of 0.857281 on 1 procs for 900 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 = -410.281589628 -410.283621259 -410.283621259 Force two-norm initial, final = 0.597795 2.01191e-10 Force max component initial, final = 0.542684 1.43669e-10 Final line search alpha, max atom move = 1 1.43669e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 83.51 Neigh | 0.039964 | 0.039964 | 0.039964 | 0.0 | 4.66 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.11 Other | | 0.07573 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 423923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423923 -410.21498 -410.21498 189.35781 -246.14697 33.268003 780.95241 -410.21498 0 424000 -410.21795 -410.21795 -29.633876 -28.282255 -42.249754 -18.369617 -410.21795 0 424100 -410.21797 -410.21797 -0.54473875 3.1870461 -2.1502201 -2.6710424 -410.21797 0 424200 -410.21797 -410.21797 -2.1872403 -1.9251997 -1.8579753 -2.7785458 -410.21797 0 424300 -410.21797 -410.21797 -0.028450736 -0.028544114 -0.066194236 0.0093861409 -410.21797 0 424400 -410.21797 -410.21797 -0.0050162893 -0.0060820441 -0.0034331293 -0.0055336944 -410.21797 0 424500 -410.21797 -410.21797 -6.2471068e-05 -0.00014240572 -3.5506489e-05 -9.5009978e-06 -410.21797 0 424504 -410.21797 -410.21797 -3.2355836e-05 -4.9221952e-05 -7.037003e-05 2.2524473e-05 -410.21797 0 Loop time of 0.684222 on 1 procs for 581 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 = -410.214983433 -410.217974548 -410.217974548 Force two-norm initial, final = 0.738536 1.0344e-07 Force max component initial, final = 0.668268 6.02223e-08 Final line search alpha, max atom move = 1 6.02223e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55134 | 0.55134 | 0.55134 | 0.0 | 80.58 Neigh | 0.045573 | 0.045573 | 0.045573 | 0.0 | 6.66 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 4.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.0537 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 424504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424504 -410.14229 -410.14229 215.93632 -262.3893 50.665831 859.53243 -410.14229 0 424600 -410.14579 -410.14579 -0.07974918 -3.0687508 2.1646013 0.66490194 -410.14579 0 424700 -410.1458 -410.1458 0.68411834 -5.1365698 2.3686398 4.820285 -410.1458 0 424800 -410.1458 -410.1458 0.022569222 0.045676211 0.00099267282 0.021038782 -410.1458 0 424900 -410.1458 -410.1458 -0.0022847004 -0.0029145631 -0.0030717515 -0.00086778674 -410.1458 0 425000 -410.1458 -410.1458 -2.3618799e-06 -2.4180915e-06 -2.816627e-06 -1.8509213e-06 -410.1458 0 425082 -410.1458 -410.1458 2.5857979e-08 2.9563772e-08 4.4162013e-08 3.8481517e-09 -410.1458 0 Loop time of 0.514494 on 1 procs for 578 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 = -410.142285563 -410.145804103 -410.145804103 Force two-norm initial, final = 0.810981 4.69741e-11 Force max component initial, final = 0.735618 3.77999e-11 Final line search alpha, max atom move = 1 3.77999e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42068 | 0.42068 | 0.42068 | 0.0 | 81.77 Neigh | 0.025078 | 0.025078 | 0.025078 | 0.0 | 4.87 Comm | 0.017168 | 0.017168 | 0.017168 | 0.0 | 3.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.05085 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 425082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425082 -410.06966 -410.06966 236.3181 -241.31401 62.590155 887.67815 -410.06966 0 425100 -410.0729 -410.0729 201.60871 94.785664 256.36718 253.67329 -410.0729 0 425200 -410.07325 -410.07325 3.829513 0.2088214 4.1344719 7.1452459 -410.07325 0 425300 -410.07326 -410.07326 1.6818183 1.9445527 2.4445366 0.65636556 -410.07326 0 425400 -410.07326 -410.07326 -0.86325783 -1.7715452 1.2035394 -2.0217677 -410.07326 0 425500 -410.07326 -410.07326 -0.020539486 -0.022446312 -0.018428041 -0.020744105 -410.07326 0 425600 -410.07326 -410.07326 -0.0031488104 -0.0029616382 -0.0033643351 -0.0031204577 -410.07326 0 425700 -410.07326 -410.07326 -0.00041953077 -0.00037734334 -0.00036118698 -0.000520062 -410.07326 0 425800 -410.07326 -410.07326 -2.3633528e-07 -4.0964223e-05 1.256088e-05 2.7694336e-05 -410.07326 0 425900 -410.07326 -410.07326 1.8988607e-08 -2.1591416e-08 3.3421444e-08 4.5135793e-08 -410.07326 0 426000 -410.07326 -410.07326 -2.886518e-09 6.8957621e-09 -1.0254782e-08 -5.3005337e-09 -410.07326 0 426001 -410.07326 -410.07326 -1.6732248e-09 -2.0657153e-09 1.477162e-09 -4.4311212e-09 -410.07326 0 Loop time of 0.869883 on 1 procs for 919 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 = -410.069657913 -410.073257471 -410.073257471 Force two-norm initial, final = 0.829697 4.9464e-12 Force max component initial, final = 0.759836 3.79228e-12 Final line search alpha, max atom move = 1 3.79228e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72763 | 0.72763 | 0.72763 | 0.0 | 83.65 Neigh | 0.027488 | 0.027488 | 0.027488 | 0.0 | 3.16 Comm | 0.027577 | 0.027577 | 0.027577 | 0.0 | 3.17 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.12 Other | | 0.08596 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 58 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 : 426001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426001 -410.00231 -410.00231 247.87437 -191.01259 66.746903 867.88881 -410.00231 0 426100 -410.0056 -410.0056 -2.9607158 -8.5250039 -2.8913623 2.5342188 -410.0056 0 426200 -410.0056 -410.0056 0.66760202 -0.071470823 -0.17799479 2.2522717 -410.0056 0 426300 -410.0056 -410.0056 -0.001512522 -0.005194536 -0.0093141019 0.0099710719 -410.0056 0 426386 -410.0056 -410.0056 -0.00013360022 -0.00033097728 6.6550232e-05 -0.00013637361 -410.0056 0 Loop time of 0.375913 on 1 procs for 385 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 = -410.002314901 -410.005602434 -410.005602434 Force two-norm initial, final = 0.800521 4.32429e-07 Force max component initial, final = 0.743041 2.83474e-07 Final line search alpha, max atom move = 1 2.83474e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30311 | 0.30311 | 0.30311 | 0.0 | 80.63 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 7.22 Comm | 0.012041 | 0.012041 | 0.012041 | 0.0 | 3.20 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.03316 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 426386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426386 -409.94399 -409.94399 247.52256 -120.59808 64.04285 799.12292 -409.94399 0 426400 -409.94631 -409.94631 2.0095288 -89.774451 215.10233 -119.2993 -409.94631 0 426500 -409.94667 -409.94667 -1.4265284 -4.221458 -2.1151252 2.0569978 -409.94667 0 426600 -409.94667 -409.94667 0.34160758 1.0116421 1.21525 -1.2020694 -409.94667 0 426700 -409.94667 -409.94667 0.0078520299 0.16854995 0.019366586 -0.16436045 -409.94667 0 426800 -409.94667 -409.94667 -0.0048728059 -0.015146865 -9.9536218e-05 0.0006279833 -409.94667 0 426900 -409.94667 -409.94667 -0.0045459989 -0.031537226 0.0017844373 0.016114792 -409.94667 0 427000 -409.94667 -409.94667 -0.0013656256 0.0027706554 -0.0048482037 -0.0020193285 -409.94667 0 427001 -409.94667 -409.94667 0.00021248278 -0.00025657865 0.00036123947 0.00053278751 -409.94667 0 Loop time of 0.558982 on 1 procs for 615 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 = -409.943985904 -409.946671397 -409.946671397 Force two-norm initial, final = 0.727143 1.70923e-06 Force max component initial, final = 0.684311 4.56192e-07 Final line search alpha, max atom move = 1 4.56192e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45976 | 0.45976 | 0.45976 | 0.0 | 82.25 Neigh | 0.028748 | 0.028748 | 0.028748 | 0.0 | 5.14 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 3.09 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.11 Other | | 0.05242 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 427001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427001 -409.8967 -409.8967 228.07437 -56.298293 55.219429 685.30199 -409.8967 0 427100 -409.89862 -409.89862 10.207869 10.54415 7.2438661 12.83559 -409.89862 0 427200 -409.89863 -409.89863 0.88501722 1.3608331 0.32953634 0.96468225 -409.89863 0 427300 -409.89863 -409.89863 0.69066482 0.15658634 1.1474354 0.76797271 -409.89863 0 427400 -409.89863 -409.89863 -0.1763472 0.078626723 0.094678157 -0.70234649 -409.89863 0 427500 -409.89863 -409.89863 0.00079135484 0.0075808452 0.008903182 -0.014109963 -409.89863 0 427542 -409.89863 -409.89863 0.0017376875 0.0019424882 0.0020743172 0.001196257 -409.89863 0 Loop time of 0.510903 on 1 procs for 541 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.896700932 -409.898626752 -409.898626752 Force two-norm initial, final = 0.617871 2.77241e-06 Force max component initial, final = 0.586968 1.77704e-06 Final line search alpha, max atom move = 1 1.77704e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41574 | 0.41574 | 0.41574 | 0.0 | 81.37 Neigh | 0.029635 | 0.029635 | 0.029635 | 0.0 | 5.80 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.12 Other | | 0.04818 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 427542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427542 -409.86109 -409.86109 183.98021 -27.054979 39.891228 539.10437 -409.86109 0 427600 -409.86222 -409.86222 -8.5112296 -37.51645 19.904283 -7.9215215 -409.86222 0 427700 -409.86225 -409.86225 -1.4967771 -0.73690258 -2.9333049 -0.82012389 -409.86225 0 427800 -409.86225 -409.86225 -1.5943188 0.55615626 -2.6189845 -2.720128 -409.86225 0 427900 -409.86225 -409.86225 -0.048123802 -0.058031773 -0.089921523 0.0035818881 -409.86225 0 428000 -409.86225 -409.86225 -0.0016700372 -0.01552444 0.010422869 9.1458792e-05 -409.86225 0 428020 -409.86225 -409.86225 -0.015323301 -0.011730329 -0.01515873 -0.019080844 -409.86225 0 Loop time of 0.406931 on 1 procs for 478 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 = -409.861087532 -409.862248717 -409.862248717 Force two-norm initial, final = 0.483783 2.31978e-05 Force max component initial, final = 0.46184 1.63454e-05 Final line search alpha, max atom move = 1 1.63454e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33333 | 0.33333 | 0.33333 | 0.0 | 81.91 Neigh | 0.01959 | 0.01959 | 0.01959 | 0.0 | 4.81 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 3.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.13 Other | | 0.03972 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 428020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428020 -409.83728 -409.83728 125.2468 -26.158899 23.137264 378.76203 -409.83728 0 428100 -409.83782 -409.83782 -5.4528878 -32.345584 24.743915 -8.7569943 -409.83782 0 428200 -409.83783 -409.83783 0.29252035 0.36384374 0.046373698 0.4673436 -409.83783 0 428300 -409.83783 -409.83783 0.39967951 -0.0199356 0.62072988 0.59824426 -409.83783 0 428400 -409.83783 -409.83783 -0.22136025 -0.22236774 -0.21968482 -0.2220282 -409.83783 0 428500 -409.83783 -409.83783 7.1910959e-05 -0.00052008356 0.00049642323 0.00023939322 -409.83783 0 428600 -409.83783 -409.83783 7.9106126e-07 -2.5653896e-06 1.799279e-06 3.1392944e-06 -409.83783 0 428700 -409.83783 -409.83783 1.3920119e-07 2.9949984e-07 -1.8754886e-08 1.3685862e-07 -409.83783 0 428778 -409.83783 -409.83783 -5.742964e-10 4.1407319e-09 8.4596417e-10 -6.7095853e-09 -409.83783 0 Loop time of 0.905991 on 1 procs for 758 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 = -409.837284728 -409.837827622 -409.837827622 Force two-norm initial, final = 0.338555 2.02109e-11 Force max component initial, final = 0.324531 6.36101e-12 Final line search alpha, max atom move = 1 6.36101e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74626 | 0.74626 | 0.74626 | 0.0 | 82.37 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.51 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 3.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.102 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 428778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428778 -409.82578 -409.82578 73.37512 -11.068145 11.601266 219.59224 -409.82578 0 428800 -409.82591 -409.82591 -5.0425452 -17.610551 -8.8846599 11.367576 -409.82591 0 428900 -409.82593 -409.82593 0.28117036 0.63509669 -0.74787052 0.95628491 -409.82593 0 429000 -409.82593 -409.82593 0.21587928 0.146286 0.7790885 -0.27773667 -409.82593 0 429100 -409.82593 -409.82593 0.084332489 0.10973249 0.018278828 0.12498615 -409.82593 0 429200 -409.82593 -409.82593 -1.2874101e-05 5.0619712e-05 3.186592e-05 -0.00012110794 -409.82593 0 429300 -409.82593 -409.82593 8.5879177e-06 6.993602e-06 6.7717989e-06 1.1998352e-05 -409.82593 0 429371 -409.82593 -409.82593 -2.0463606e-07 -1.5092813e-07 -4.2011979e-07 -4.286025e-08 -409.82593 0 Loop time of 0.490245 on 1 procs for 593 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 = -409.825775912 -409.825934708 -409.825934708 Force two-norm initial, final = 0.1943 3.90104e-10 Force max component initial, final = 0.188172 3.60034e-10 Final line search alpha, max atom move = 1 3.60034e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41421 | 0.41421 | 0.41421 | 0.0 | 84.49 Neigh | 0.0091369 | 0.0091369 | 0.0091369 | 0.0 | 1.86 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 3.29 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.05002 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 429371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429371 -409.82704 -409.82704 33.126386 30.426693 4.5890192 64.363447 -409.82704 0 429400 -409.82705 -409.82705 -3.3504472 -1.5567017 -6.2006447 -2.2939953 -409.82705 0 429500 -409.82705 -409.82705 -1.6843647 -3.4359553 -0.61457355 -1.0025651 -409.82705 0 429600 -409.82705 -409.82705 -1.3938376 -0.19134877 -2.103628 -1.8865362 -409.82705 0 429700 -409.82705 -409.82705 -0.6416234 -0.71071772 -0.043295119 -1.1708574 -409.82705 0 429800 -409.82705 -409.82705 -0.29986467 -0.53386865 -0.18004419 -0.18568117 -409.82705 0 429892 -409.82705 -409.82705 -0.0038943182 -0.0025030207 -0.0058718415 -0.0033080925 -409.82705 0 Loop time of 0.450847 on 1 procs for 521 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 = -409.827037924 -409.82705257 -409.82705257 Force two-norm initial, final = 0.0625681 6.55837e-06 Force max component initial, final = 0.0551576 5.03218e-06 Final line search alpha, max atom move = 1 5.03218e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38298 | 0.38298 | 0.38298 | 0.0 | 84.95 Neigh | 0.0054762 | 0.0054762 | 0.0054762 | 0.0 | 1.21 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 3.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04718 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 429892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429892 -409.8407 -409.8407 -13.943556 59.650958 -3.4190151 -98.06261 -409.8407 0 429900 -409.84079 -409.84079 1.6048691 5.9113117 10.849312 -11.946016 -409.84079 0 430000 -409.8408 -409.8408 -0.17647698 2.4893548 -0.93907401 -2.0797117 -409.8408 0 430100 -409.8408 -409.8408 -0.098745626 0.47536021 -0.11405671 -0.65754038 -409.8408 0 430200 -409.8408 -409.8408 -0.046919593 0.98980666 -0.28257418 -0.84799127 -409.8408 0 430300 -409.8408 -409.8408 -0.1211706 0.010795686 -0.28272089 -0.091586605 -409.8408 0 430364 -409.8408 -409.8408 -0.00022935066 0.0022925366 -0.0026794665 -0.00030112206 -409.8408 0 Loop time of 0.531217 on 1 procs for 472 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 = -409.840700228 -409.840804321 -409.840804321 Force two-norm initial, final = 0.108549 3.05339e-06 Force max component initial, final = 0.0840389 2.29626e-06 Final line search alpha, max atom move = 1 2.29626e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44452 | 0.44452 | 0.44452 | 0.0 | 83.68 Neigh | 0.014325 | 0.014325 | 0.014325 | 0.0 | 2.70 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 2.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.05821 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 430364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430364 -409.86578 -409.86578 -80.511915 51.729101 -16.933187 -276.33166 -409.86578 0 430400 -409.86621 -409.86621 -2.6665848 -8.5225334 9.7674074 -9.2446283 -409.86621 0 430500 -409.86624 -409.86624 -0.32007516 -3.6749376 2.9507373 -0.23602514 -409.86624 0 430600 -409.86624 -409.86624 -0.88178587 -1.3747535 0.21579277 -1.4863969 -409.86624 0 430700 -409.86624 -409.86624 -0.79713126 -0.28875347 -1.3700124 -0.7326279 -409.86624 0 430800 -409.86624 -409.86624 -0.041786102 0.086873826 0.1246686 -0.33690073 -409.86624 0 430900 -409.86624 -409.86624 -0.026038173 -0.050965059 -0.042217192 0.015067731 -409.86624 0 430967 -409.86624 -409.86624 -0.017628549 0.0084344941 0.0028911914 -0.064211332 -409.86624 0 Loop time of 0.694444 on 1 procs for 603 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 = -409.865780006 -409.866238703 -409.866238703 Force two-norm initial, final = 0.257465 7.96508e-05 Force max component initial, final = 0.236809 5.50293e-05 Final line search alpha, max atom move = 1 5.50293e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59373 | 0.59373 | 0.59373 | 0.0 | 85.50 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 2.80 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 2.46 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.06343 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 430967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430967 -409.90178 -409.90178 -152.44109 37.963938 -34.133458 -461.15374 -409.90178 0 431000 -409.9028 -409.9028 2.117872 49.400967 -8.5743537 -34.472998 -409.9028 0 431100 -409.90287 -409.90287 -0.78216459 -1.14932 -0.14093523 -1.0562385 -409.90287 0 431200 -409.90287 -409.90287 0.13109735 0.16941149 0.098948532 0.12493204 -409.90287 0 431300 -409.90287 -409.90287 0.037690546 0.025966154 0.050357764 0.03674772 -409.90287 0 431400 -409.90287 -409.90287 -3.0353784e-07 -2.1985311e-05 2.5846411e-05 -4.7717136e-06 -409.90287 0 431487 -409.90287 -409.90287 1.0839311e-08 4.3325055e-08 9.7762842e-09 -2.0583408e-08 -409.90287 0 Loop time of 0.520115 on 1 procs for 520 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.901783894 -409.902870074 -409.902870074 Force two-norm initial, final = 0.419101 5.74087e-11 Force max component initial, final = 0.395165 3.71186e-11 Final line search alpha, max atom move = 1 3.71186e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 77.71 Neigh | 0.054429 | 0.054429 | 0.054429 | 0.0 | 10.46 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 3.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.04512 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 431487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431487 -409.94889 -409.94889 -206.72758 56.659545 -47.74482 -629.09746 -409.94889 0 431500 -409.95049 -409.95049 -42.955834 103.80232 -233.69816 1.02833 -409.95049 0 431600 -409.95077 -409.95077 -1.086827 -5.392657 -1.4951327 3.6273086 -409.95077 0 431700 -409.95078 -409.95078 3.2199695 6.0584706 -0.22839974 3.8298375 -409.95078 0 431800 -409.95078 -409.95078 0.8908496 1.6866746 -0.097499721 1.0833739 -409.95078 0 431900 -409.95078 -409.95078 -0.039098653 0.23912432 0.15204098 -0.50846125 -409.95078 0 432000 -409.95078 -409.95078 -0.0026755178 -0.0032385348 -0.002076966 -0.0027110527 -409.95078 0 432100 -409.95078 -409.95078 -1.0448785e-05 -1.8734264e-06 -6.2408262e-06 -2.3232103e-05 -409.95078 0 432200 -409.95078 -409.95078 1.4159522e-06 1.9204239e-06 1.7293008e-06 5.9813198e-07 -409.95078 0 432260 -409.95078 -409.95078 -2.1029309e-08 -4.5516652e-08 1.5507252e-08 -3.3078527e-08 -409.95078 0 Loop time of 0.660905 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 = -409.948889991 -409.950777481 -409.950777481 Force two-norm initial, final = 0.568899 6.00077e-11 Force max component initial, final = 0.538999 3.89876e-11 Final line search alpha, max atom move = 1 3.89876e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53823 | 0.53823 | 0.53823 | 0.0 | 81.44 Neigh | 0.032793 | 0.032793 | 0.032793 | 0.0 | 4.96 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 3.38 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.12 Other | | 0.0666 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 68 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 : 432260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432260 -410.0068 -410.0068 -235.57827 105.55102 -54.154296 -758.13155 -410.0068 0 432300 -410.00937 -410.00937 12.185693 16.196417 7.1572346 13.203429 -410.00937 0 432400 -410.00948 -410.00948 2.2759524 -0.57113745 9.2941025 -1.8951078 -410.00948 0 432500 -410.00948 -410.00948 -0.71469471 -0.50692118 -0.70003024 -0.9371327 -410.00948 0 432600 -410.00948 -410.00948 -0.092535889 0.062039904 -0.06901668 -0.27063089 -410.00948 0 432700 -410.00948 -410.00948 0.0010698646 -0.0002120696 -0.016914046 0.02033571 -410.00948 0 432800 -410.00948 -410.00948 0.00011485276 0.00077842431 -0.0012992055 0.00086533943 -410.00948 0 432815 -410.00948 -410.00948 -0.00024623178 0.00047196424 -0.00026944405 -0.00094121553 -410.00948 0 Loop time of 0.618003 on 1 procs for 555 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 = -410.006795175 -410.009477978 -410.009477978 Force two-norm initial, final = 0.687398 9.49754e-07 Force max component initial, final = 0.649426 8.06351e-07 Final line search alpha, max atom move = 1 8.06351e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48579 | 0.48579 | 0.48579 | 0.0 | 78.61 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.05 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 6.57 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.10 Other | | 0.072 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 432815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432815 -410.07368 -410.07368 -245.24963 156.84195 -55.353879 -837.23696 -410.07368 0 432900 -410.07693 -410.07693 22.276577 48.606075 29.062964 -10.839306 -410.07693 0 433000 -410.07698 -410.07698 1.5847829 -1.8110038 3.6866859 2.8786665 -410.07698 0 433100 -410.07698 -410.07698 -2.0960719 -0.67096504 -4.3011722 -1.3160784 -410.07698 0 433200 -410.07698 -410.07698 -0.014041474 0.056443681 0.089852118 -0.18842022 -410.07698 0 433300 -410.07698 -410.07698 -0.014132564 -0.058433349 0.086849731 -0.070814074 -410.07698 0 433400 -410.07698 -410.07698 -0.00021594324 -0.00028031954 -0.00027019822 -9.7311954e-05 -410.07698 0 433500 -410.07698 -410.07698 -1.1913178e-05 -2.0330846e-06 -1.094164e-05 -2.276481e-05 -410.07698 0 433549 -410.07698 -410.07698 8.0839666e-08 -1.3542432e-06 -1.2746464e-06 2.8714086e-06 -410.07698 0 Loop time of 0.783285 on 1 procs for 734 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 = -410.073679026 -410.076977662 -410.076977662 Force two-norm initial, final = 0.764175 5.77168e-09 Force max component initial, final = 0.717031 2.45953e-09 Final line search alpha, max atom move = 1 2.45953e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 78.15 Neigh | 0.043712 | 0.043712 | 0.043712 | 0.0 | 5.58 Comm | 0.046952 | 0.046952 | 0.046952 | 0.0 | 5.99 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.07947 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 94 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 : 433549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433549 -410.14594 -410.14594 -240.80031 194.65194 -51.958222 -865.09464 -410.14594 0 433600 -410.14939 -410.14939 -16.776526 -70.810288 -11.2905 31.771212 -410.14939 0 433700 -410.14953 -410.14953 4.2213633 5.2915614 -1.7170057 9.0895341 -410.14953 0 433800 -410.14953 -410.14953 -2.416897 1.2612565 -3.1466425 -5.3653048 -410.14953 0 433900 -410.14953 -410.14953 0.35561128 0.27881064 0.36695134 0.42107187 -410.14953 0 434000 -410.14953 -410.14953 0.01237369 0.072170711 0.069707679 -0.10475732 -410.14953 0 434100 -410.14953 -410.14953 0.0033041413 0.015578972 0.0062526803 -0.011919228 -410.14953 0 434200 -410.14953 -410.14953 0.0045826423 -0.0010478024 0.0063520896 0.0084436398 -410.14953 0 434300 -410.14953 -410.14953 -0.0034809887 -0.0051030937 -0.0020544775 -0.003285395 -410.14953 0 434400 -410.14953 -410.14953 -3.3165233e-08 7.8589355e-08 1.1428524e-07 -2.9237029e-07 -410.14953 0 434451 -410.14953 -410.14953 -2.5097164e-09 1.1283869e-09 -2.0047084e-08 1.1389548e-08 -410.14953 0 Loop time of 1.23526 on 1 procs for 902 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 = -410.145935476 -410.149534211 -410.149534211 Force two-norm initial, final = 0.795341 2.47386e-11 Force max component initial, final = 0.740724 1.71617e-11 Final line search alpha, max atom move = 1 1.71617e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 85.28 Neigh | 0.040184 | 0.040184 | 0.040184 | 0.0 | 3.25 Comm | 0.028348 | 0.028348 | 0.028348 | 0.0 | 2.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.08 Other | | 0.1121 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 434451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434451 -410.21842 -410.21842 -224.70746 214.10515 -45.051428 -843.17611 -410.21842 0 434500 -410.22183 -410.22183 7.4465586 15.684012 9.1141799 -2.4585157 -410.22183 0 434600 -410.2219 -410.2219 2.7892026 0.22346616 5.9123664 2.2317753 -410.2219 0 434700 -410.2219 -410.2219 3.1434352 1.621748 1.9782867 5.8302709 -410.2219 0 434800 -410.2219 -410.2219 0.23803122 0.80759239 0.14384106 -0.23733981 -410.2219 0 434900 -410.2219 -410.2219 0.0072577812 -0.044490762 0.067776713 -0.0015126073 -410.2219 0 434975 -410.2219 -410.2219 -0.00020205865 3.39207e-05 -0.00036298607 -0.00027711058 -410.2219 0 Loop time of 0.832182 on 1 procs for 524 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 = -410.218418068 -410.221901867 -410.221901867 Force two-norm initial, final = 0.779884 6.3081e-07 Force max component initial, final = 0.721802 3.10684e-07 Final line search alpha, max atom move = 1 3.10684e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72805 | 0.72805 | 0.72805 | 0.0 | 87.49 Neigh | 0.036327 | 0.036327 | 0.036327 | 0.0 | 4.37 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 1.71 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.05297 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 58 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 : 434975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434975 -410.28485 -410.28485 -199.11474 206.18899 -37.474367 -766.05885 -410.28485 0 435000 -410.28752 -410.28752 82.699077 112.25099 -37.954539 173.80078 -410.28752 0 435100 -410.28774 -410.28774 -4.5228008 -10.393885 3.9170784 -7.0915958 -410.28774 0 435200 -410.28774 -410.28774 0.043875949 0.12846134 0.082231353 -0.079064843 -410.28774 0 435300 -410.28774 -410.28774 0.0061803523 0.039005708 0.011829675 -0.032294326 -410.28774 0 435400 -410.28774 -410.28774 5.3068139e-07 -1.3839875e-05 -1.92112e-05 3.464312e-05 -410.28774 0 435500 -410.28774 -410.28774 2.4570453e-07 1.189777e-07 2.0883761e-07 4.0929828e-07 -410.28774 0 435519 -410.28774 -410.28774 4.3400427e-09 1.7703281e-09 4.9198135e-09 6.3299864e-09 -410.28774 0 Loop time of 0.635745 on 1 procs for 544 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 = -410.284848108 -410.287740693 -410.287740693 Force two-norm initial, final = 0.710465 1.02461e-11 Force max component initial, final = 0.655657 5.41888e-12 Final line search alpha, max atom move = 1 5.41888e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50281 | 0.50281 | 0.50281 | 0.0 | 79.09 Neigh | 0.055842 | 0.055842 | 0.055842 | 0.0 | 8.78 Comm | 0.016275 | 0.016275 | 0.016275 | 0.0 | 2.56 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.06008 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 435519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435519 -410.3383 -410.3383 -162.07392 165.52757 -31.96611 -619.78323 -410.3383 0 435600 -410.34017 -410.34017 -45.577286 -38.509476 -63.570532 -34.651851 -410.34017 0 435700 -410.34018 -410.34018 -0.80498035 -3.0103746 0.55415184 0.041281725 -410.34018 0 435800 -410.34018 -410.34018 -0.44640663 -0.51086724 -0.6565959 -0.17175676 -410.34018 0 435900 -410.34018 -410.34018 0.0016212542 -0.011298645 -0.014612362 0.03077477 -410.34018 0 436000 -410.34018 -410.34018 -0.012601631 -0.013181621 -0.013832985 -0.010790287 -410.34018 0 436100 -410.34018 -410.34018 -0.0019885733 -0.0029549977 -0.001375011 -0.0016357111 -410.34018 0 436200 -410.34018 -410.34018 -1.2392422e-05 -0.00042139301 0.00018439564 0.0001998201 -410.34018 0 436300 -410.34018 -410.34018 -1.2195981e-07 -1.081264e-07 -1.4423812e-07 -1.1351492e-07 -410.34018 0 436400 -410.34018 -410.34018 -4.3067996e-09 1.2123741e-09 -1.0474654e-08 -3.6581185e-09 -410.34018 0 436411 -410.34018 -410.34018 9.8000354e-09 8.0376197e-09 1.9306491e-08 2.0559957e-09 -410.34018 0 Loop time of 0.815031 on 1 procs for 892 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 = -410.338304189 -410.340181734 -410.340181734 Force two-norm initial, final = 0.573923 1.87242e-11 Force max component initial, final = 0.530371 1.65196e-11 Final line search alpha, max atom move = 1 1.65196e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67886 | 0.67886 | 0.67886 | 0.0 | 83.29 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.24 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 3.15 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.12 Other | | 0.0829 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 436411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436411 -410.37211 -410.37211 -109.56523 95.531434 -27.882651 -396.34447 -410.37211 0 436500 -410.37286 -410.37286 -0.46352095 -1.2862283 0.30230939 -0.40664395 -410.37286 0 436600 -410.37286 -410.37286 -0.39853991 -0.28627008 -0.27773794 -0.63161173 -410.37286 0 436700 -410.37286 -410.37286 -0.66234452 -0.10226183 -0.96691631 -0.91785541 -410.37286 0 436800 -410.37286 -410.37286 0.089215245 0.062766983 0.053717839 0.15116091 -410.37286 0 436900 -410.37286 -410.37286 -0.0025223292 0.017031042 0.011965329 -0.036563358 -410.37286 0 437000 -410.37286 -410.37286 5.0906964e-06 5.6004816e-05 -1.1588822e-05 -2.9143905e-05 -410.37286 0 437100 -410.37286 -410.37286 4.9198109e-08 -5.6264483e-07 1.283892e-06 -5.7365286e-07 -410.37286 0 437183 -410.37286 -410.37286 2.1135444e-08 2.6962579e-08 2.2398839e-08 1.4044914e-08 -410.37286 0 Loop time of 0.914774 on 1 procs for 772 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 = -410.372106529 -410.372863203 -410.372863203 Force two-norm initial, final = 0.364787 3.52436e-11 Force max component initial, final = 0.33912 2.30644e-11 Final line search alpha, max atom move = 1 2.30644e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7562 | 0.7562 | 0.7562 | 0.0 | 82.67 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 2.06 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.50 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.10 Other | | 0.1158 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 42 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 : 437183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437183 -410.38135 -410.38135 -40.590156 8.7207078 -20.540156 -109.95102 -410.38135 0 437200 -410.38141 -410.38141 7.1763061 5.915836 6.9456167 8.6674656 -410.38141 0 437300 -410.38143 -410.38143 -0.12336907 0.26705926 -0.53904617 -0.09812031 -410.38143 0 437400 -410.38143 -410.38143 -0.0078499495 -0.16607869 0.32716505 -0.18463621 -410.38143 0 437500 -410.38143 -410.38143 0.029127649 0.24888212 0.6397334 -0.80123257 -410.38143 0 437600 -410.38143 -410.38143 0.028117919 -0.0095979034 -0.028080364 0.12203202 -410.38143 0 437700 -410.38143 -410.38143 0.0011478364 0.0010055141 0.0015129129 0.0009250822 -410.38143 0 437800 -410.38143 -410.38143 -1.6053622e-06 -8.3157063e-07 5.0856505e-06 -9.0701666e-06 -410.38143 0 437900 -410.38143 -410.38143 9.8839768e-07 9.7134781e-07 9.8120814e-07 1.0126371e-06 -410.38143 0 437959 -410.38143 -410.38143 4.9769245e-08 4.8445028e-08 5.217844e-08 4.8684267e-08 -410.38143 0 Loop time of 0.68301 on 1 procs for 776 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 = -410.381346673 -410.381427847 -410.381427847 Force two-norm initial, final = 0.101594 9.73375e-11 Force max component initial, final = 0.0940676 4.46398e-11 Final line search alpha, max atom move = 1 4.46398e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 84.55 Neigh | 0.0060794 | 0.0060794 | 0.0060794 | 0.0 | 0.89 Comm | 0.022387 | 0.022387 | 0.022387 | 0.0 | 3.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.21 Other | | 0.0755 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 437959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437959 -410.36462 -410.36462 36.220354 -81.720262 -7.3147428 197.69607 -410.36462 0 438000 -410.36487 -410.36487 6.4072112 9.6127443 3.6027513 6.0061379 -410.36487 0 438100 -410.36488 -410.36488 2.8376587 3.162476 4.1763165 1.1741834 -410.36488 0 438200 -410.36488 -410.36488 -0.094870033 -0.085854648 -0.07824893 -0.12050652 -410.36488 0 438300 -410.36488 -410.36488 -3.9062711e-06 7.9005827e-06 9.8307288e-06 -2.9450125e-05 -410.36488 0 438400 -410.36488 -410.36488 3.1080415e-06 5.1979467e-06 2.0963464e-06 2.0298315e-06 -410.36488 0 438453 -410.36488 -410.36488 -6.0293293e-09 -2.8198569e-09 -6.4808742e-09 -8.7872568e-09 -410.36488 0 Loop time of 0.429937 on 1 procs for 494 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364616173 -410.364876698 -410.364876698 Force two-norm initial, final = 0.194802 1.91876e-11 Force max component initial, final = 0.169132 7.51706e-12 Final line search alpha, max atom move = 1 7.51706e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36335 | 0.36335 | 0.36335 | 0.0 | 84.51 Neigh | 0.0092697 | 0.0092697 | 0.0092697 | 0.0 | 2.16 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.0432 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 438453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438453 -410.3247 -410.3247 105.78537 -164.791 10.901462 471.24565 -410.3247 0 438500 -410.32584 -410.32584 -20.512815 -45.912537 7.5651958 -23.191104 -410.32584 0 438600 -410.32587 -410.32587 -0.15293869 0.40978667 0.94122374 -1.8098265 -410.32587 0 438700 -410.32587 -410.32587 -1.531284 -2.7303303 -1.0779234 -0.78559819 -410.32587 0 438800 -410.32587 -410.32587 -0.33254241 -0.047720783 -0.49973762 -0.45016883 -410.32587 0 438900 -410.32587 -410.32587 -0.012763172 -0.0097014653 -0.019477107 -0.0091109444 -410.32587 0 439000 -410.32587 -410.32587 -0.00036478172 0.00033217666 -0.00019690741 -0.0012296144 -410.32587 0 439100 -410.32587 -410.32587 -4.6384254e-05 1.6740693e-05 -0.00025299588 9.7102427e-05 -410.32587 0 439200 -410.32587 -410.32587 8.2781497e-09 -1.191921e-08 9.7954238e-09 2.6958236e-08 -410.32587 0 439287 -410.32587 -410.32587 3.607318e-09 5.6458183e-09 3.0050688e-09 2.1710668e-09 -410.32587 0 Loop time of 0.706164 on 1 procs for 834 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 = -410.324699805 -410.325865984 -410.325865984 Force two-norm initial, final = 0.449836 8.54849e-12 Force max component initial, final = 0.40317 4.8315e-12 Final line search alpha, max atom move = 1 4.8315e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59208 | 0.59208 | 0.59208 | 0.0 | 83.85 Neigh | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.55 Comm | 0.022733 | 0.022733 | 0.022733 | 0.0 | 3.22 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.12 Other | | 0.07233 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 439287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439287 -410.26744 -410.26744 157.89023 -228.88942 32.321538 670.23857 -410.26744 0 439300 -410.26934 -410.26934 5.4337872 62.772634 9.2094609 -55.680733 -410.26934 0 439400 -410.26969 -410.26969 0.17304938 1.1175135 -1.3695782 0.77121283 -410.26969 0 439500 -410.26969 -410.26969 0.79600678 3.0314826 0.19130698 -0.83476929 -410.26969 0 439600 -410.26969 -410.26969 0.30858574 0.29158668 0.075485417 0.55868513 -410.26969 0 439700 -410.26969 -410.26969 -0.1412115 -0.2078612 -0.083141153 -0.13263214 -410.26969 0 439800 -410.26969 -410.26969 -0.00080069846 0.0051844847 -0.0033608853 -0.0042256949 -410.26969 0 439900 -410.26969 -410.26969 -2.4586036e-06 -5.146679e-05 1.9137925e-05 2.4953054e-05 -410.26969 0 440000 -410.26969 -410.26969 -3.1567885e-07 1.0287955e-06 8.5322099e-07 -2.8290531e-06 -410.26969 0 440099 -410.26969 -410.26969 -1.1391582e-08 -8.7472486e-09 -2.3298834e-08 -2.1286634e-09 -410.26969 0 Loop time of 0.948472 on 1 procs for 812 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 = -410.267436079 -410.269686773 -410.269686773 Force two-norm initial, final = 0.638392 2.18194e-11 Force max component initial, final = 0.573464 1.99363e-11 Final line search alpha, max atom move = 1 1.99363e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78367 | 0.78367 | 0.78367 | 0.0 | 82.62 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 2.64 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 2.33 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.09 Other | | 0.1166 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 440099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440099 -410.19971 -410.19971 193.1255 -263.30234 53.07335 789.60548 -410.19971 0 440100 -410.1999 -410.1999 -273.30641 -354.96279 -250.05394 -214.90249 -410.1999 0 440200 -410.20275 -410.20275 -1.6966884 4.2896784 -6.5447517 -2.8349918 -410.20275 0 440300 -410.20276 -410.20276 -0.36206295 -3.6190367 -2.3645325 4.8973803 -410.20276 0 440400 -410.20276 -410.20276 0.041407281 -1.7855574 1.3363739 0.57340534 -410.20276 0 440500 -410.20276 -410.20276 0.093879391 -0.03870416 0.02456062 0.29578171 -410.20276 0 440600 -410.20276 -410.20276 0.17776535 0.1479566 0.42875172 -0.043412265 -410.20276 0 440700 -410.20276 -410.20276 0.0051077678 -0.045672785 -0.0064031881 0.067399276 -410.20276 0 440800 -410.20276 -410.20276 -0.0067154345 -0.0089182626 -0.008047695 -0.003180346 -410.20276 0 440900 -410.20276 -410.20276 6.5590344e-07 -4.0294449e-07 -3.2816806e-07 2.6988229e-06 -410.20276 0 440964 -410.20276 -410.20276 1.8247813e-07 1.9981559e-07 1.4643995e-07 2.0117884e-07 -410.20276 0 Loop time of 1.36488 on 1 procs for 865 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 = -410.199714369 -410.202760574 -410.202760574 Force two-norm initial, final = 0.751321 3.0864e-10 Force max component initial, final = 0.675678 1.72117e-10 Final line search alpha, max atom move = 1 1.72117e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 82.17 Neigh | 0.055083 | 0.055083 | 0.055083 | 0.0 | 4.04 Comm | 0.05568 | 0.05568 | 0.05568 | 0.0 | 4.08 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1316 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 440964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440964 -410.15859 -410.15859 191.32557 45.876707 -16.087632 544.18764 -410.15859 0 441000 -410.15982 -410.15982 -0.97658502 -5.652678 -2.286383 5.009306 -410.15982 0 441100 -410.15989 -410.15989 0.26723369 0.039141175 -0.40458206 1.1671419 -410.15989 0 441200 -410.15989 -410.15989 -0.0028731894 -0.082223904 0.0070395062 0.06656483 -410.15989 0 441300 -410.15989 -410.15989 -3.1434837e-06 5.2087468e-06 -1.3896829e-05 -7.4236843e-07 -410.15989 0 441388 -410.15989 -410.15989 -1.4644841e-08 5.8798972e-07 -4.6468253e-07 -1.6724171e-07 -410.15989 0 Loop time of 0.432685 on 1 procs for 424 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 = -410.158592733 -410.159893324 -410.159893324 Force two-norm initial, final = 0.490915 6.97784e-10 Force max component initial, final = 0.46574 5.03317e-10 Final line search alpha, max atom move = 1 5.03317e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3505 | 0.3505 | 0.3505 | 0.0 | 81.00 Neigh | 0.020584 | 0.020584 | 0.020584 | 0.0 | 4.76 Comm | 0.013888 | 0.013888 | 0.013888 | 0.0 | 3.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.0471 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 42 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 : 441388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441388 -410.08115 -410.08115 236.57001 -249.774 48.300995 911.18305 -410.08115 0 441400 -410.08439 -410.08439 9.2959697 -11.057622 -2.6874236 41.632955 -410.08439 0 441500 -410.08497 -410.08497 4.1648957 -9.7526449 23.493353 -1.2460215 -410.08497 0 441600 -410.08498 -410.08498 0.16381043 -0.40781419 -1.0300434 1.9292889 -410.08498 0 441700 -410.08498 -410.08498 0.039525203 -0.54314625 0.96252383 -0.30080197 -410.08498 0 441800 -410.08498 -410.08498 -0.15482036 -0.1244774 -0.15921634 -0.18076733 -410.08498 0 441900 -410.08498 -410.08498 -0.039062579 -0.03824523 -0.035016143 -0.043926364 -410.08498 0 442000 -410.08498 -410.08498 -0.046415137 -0.071024604 -0.049446025 -0.018774784 -410.08498 0 442100 -410.08498 -410.08498 0.00018648328 -0.011740961 0.023100535 -0.010800124 -410.08498 0 442200 -410.08498 -410.08498 -1.5345003e-06 -3.6833044e-07 -3.1126171e-06 -1.1225533e-06 -410.08498 0 442300 -410.08498 -410.08498 -5.970314e-08 -5.4371135e-08 -7.6681742e-08 -4.8056544e-08 -410.08498 0 442400 -410.08498 -410.08498 -1.5586482e-09 -4.989547e-09 -4.3894936e-09 4.703096e-09 -410.08498 0 442409 -410.08498 -410.08498 3.0579186e-09 3.6815154e-09 5.410523e-09 8.1717527e-11 -410.08498 0 Loop time of 1.70258 on 1 procs for 1021 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 = -410.081145433 -410.08497762 -410.08497762 Force two-norm initial, final = 0.851903 5.75804e-12 Force max component initial, final = 0.779947 4.63194e-12 Final line search alpha, max atom move = 1 4.63194e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 82.64 Neigh | 0.068061 | 0.068061 | 0.068061 | 0.0 | 4.00 Comm | 0.054968 | 0.054968 | 0.054968 | 0.0 | 3.23 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.06 Other | | 0.1711 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 79 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 : 442409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442409 -410.00972 -410.00972 251.46421 -210.64037 56.903883 908.12912 -410.00972 0 442500 -410.01334 -410.01334 18.827685 31.704335 9.7520277 15.026693 -410.01334 0 442600 -410.01336 -410.01336 -1.9893849 -8.5949484 5.4751303 -2.8483367 -410.01336 0 442700 -410.01336 -410.01336 0.75995032 1.1815191 -0.97430053 2.0726324 -410.01336 0 442800 -410.01336 -410.01336 -0.018745417 0.062656089 -0.17423811 0.055345774 -410.01336 0 442900 -410.01336 -410.01336 -0.20942751 -0.035610139 -0.28956951 -0.30310288 -410.01336 0 443000 -410.01336 -410.01336 -4.8826515e-05 -0.0005295923 0.017548968 -0.017165855 -410.01336 0 443088 -410.01336 -410.01336 0.0034549898 0.005552809 0.0051518873 -0.00033972689 -410.01336 0 Loop time of 1.21596 on 1 procs for 679 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 = -410.009721486 -410.01336014 -410.01336014 Force two-norm initial, final = 0.839568 6.58969e-06 Force max component initial, final = 0.777483 4.7559e-06 Final line search alpha, max atom move = 1 4.7559e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 84.29 Neigh | 0.075402 | 0.075402 | 0.075402 | 0.0 | 6.20 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 1.75 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.09345 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 90 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 : 443088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443088 -409.94633 -409.94633 255.00022 -148.57254 57.76287 855.81033 -409.94633 0 443100 -409.94892 -409.94892 37.734751 81.712626 9.1691279 22.322498 -409.94892 0 443200 -409.94943 -409.94943 0.57844294 7.981739 1.9710096 -8.2174197 -409.94943 0 443300 -409.94944 -409.94944 0.55205911 -0.79040493 0.13791739 2.3086649 -409.94944 0 443400 -409.94944 -409.94944 -0.00066972074 0.01730544 -0.0090501427 -0.010264459 -409.94944 0 443500 -409.94944 -409.94944 -0.00081867498 0.00030107004 -6.1012672e-05 -0.0026960823 -409.94944 0 443600 -409.94944 -409.94944 -2.7027449e-07 -1.5027549e-07 -1.5267398e-07 -5.0787401e-07 -409.94944 0 443700 -409.94944 -409.94944 2.7233752e-09 4.0828956e-09 6.4432423e-09 -2.3560125e-09 -409.94944 0 443724 -409.94944 -409.94944 -5.245755e-10 2.7048824e-09 8.415719e-10 -5.1201808e-09 -409.94944 0 Loop time of 0.601795 on 1 procs for 636 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 = -409.94633485 -409.949437637 -409.949437637 Force two-norm initial, final = 0.781165 5.74004e-12 Force max component initial, final = 0.732846 4.38396e-12 Final line search alpha, max atom move = 1 4.38396e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45644 | 0.45644 | 0.45644 | 0.0 | 75.85 Neigh | 0.067372 | 0.067372 | 0.067372 | 0.0 | 11.20 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 4.82 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.04822 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 57 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 : 443724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443724 -409.89358 -409.89358 241.92127 -81.679789 52.001769 755.44183 -409.89358 0 443800 -409.89591 -409.89591 -5.3088838 -15.567031 -23.949819 23.590199 -409.89591 0 443900 -409.89593 -409.89593 -0.29184488 -1.2576658 0.41919993 -0.037068764 -409.89593 0 444000 -409.89593 -409.89593 -0.3983912 -1.0879421 0.17589772 -0.28312917 -409.89593 0 444100 -409.89593 -409.89593 0.038387017 -0.54775044 0.28983523 0.37307626 -409.89593 0 444200 -409.89593 -409.89593 0.0011949813 0.0041286805 0.0032078834 -0.00375162 -409.89593 0 444300 -409.89593 -409.89593 0.00043975678 0.00048900537 0.00076409741 6.6167554e-05 -409.89593 0 444400 -409.89593 -409.89593 1.740661e-05 4.2281716e-05 2.2048342e-05 -1.2110227e-05 -409.89593 0 444500 -409.89593 -409.89593 3.2789733e-08 4.3800394e-08 3.0925786e-08 2.3643019e-08 -409.89593 0 444539 -409.89593 -409.89593 4.8390154e-09 4.1820932e-09 6.8786183e-09 3.4563347e-09 -409.89593 0 Loop time of 0.658352 on 1 procs for 815 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 = -409.89358018 -409.895930916 -409.895930916 Force two-norm initial, final = 0.682487 1.34864e-11 Force max component initial, final = 0.647041 5.89285e-12 Final line search alpha, max atom move = 1 5.89285e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54885 | 0.54885 | 0.54885 | 0.0 | 83.37 Neigh | 0.02174 | 0.02174 | 0.02174 | 0.0 | 3.30 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 3.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06538 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 444539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444539 -409.85243 -409.85243 206.00461 -38.943138 39.721514 617.23547 -409.85243 0 444600 -409.85394 -409.85394 3.0247843 6.6391559 -8.2356696 10.670866 -409.85394 0 444700 -409.85396 -409.85396 0.99652832 1.0337946 2.253123 -0.2973326 -409.85396 0 444800 -409.85396 -409.85396 2.6430603 2.1095417 1.796598 4.0230411 -409.85396 0 444900 -409.85396 -409.85396 -0.35088134 0.51210338 0.31029985 -1.8750472 -409.85396 0 445000 -409.85396 -409.85396 0.087303747 0.4249499 -0.03049479 -0.13254387 -409.85396 0 445100 -409.85396 -409.85396 0.006656982 0.00071877377 0.019148102 0.0001040704 -409.85396 0 445200 -409.85396 -409.85396 5.890954e-05 9.4374027e-05 0.00016853551 -8.6180918e-05 -409.85396 0 445296 -409.85396 -409.85396 -1.4705006e-08 -2.5041514e-06 1.6776746e-06 7.8236187e-07 -409.85396 0 Loop time of 0.692434 on 1 procs for 757 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 = -409.852426992 -409.853962785 -409.853962785 Force two-norm initial, final = 0.55446 4.40764e-09 Force max component initial, final = 0.528779 2.14577e-09 Final line search alpha, max atom move = 1 2.14577e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56583 | 0.56583 | 0.56583 | 0.0 | 81.72 Neigh | 0.017997 | 0.017997 | 0.017997 | 0.0 | 2.60 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.81 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.11 Other | | 0.08828 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 445296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445296 -409.82296 -409.82296 150.96527 -29.582599 24.053975 458.42444 -409.82296 0 445300 -409.82327 -409.82327 -259.20781 -425.93924 -576.87258 225.18837 -409.82327 0 445400 -409.82378 -409.82378 3.0102581 4.0902143 4.8653815 0.075178337 -409.82378 0 445500 -409.82378 -409.82378 0.5570551 0.5804554 0.87861853 0.21209137 -409.82378 0 445600 -409.82378 -409.82378 0.098606789 0.25635654 -0.022885682 0.062349506 -409.82378 0 445700 -409.82378 -409.82378 -0.029024947 -0.030442408 -0.033004732 -0.023627701 -409.82378 0 445800 -409.82378 -409.82378 -1.2050401e-05 -1.1648431e-05 -1.1733547e-05 -1.2769224e-05 -409.82378 0 445886 -409.82378 -409.82378 -1.9896676e-08 -2.8033216e-08 -6.0591669e-09 -2.5597647e-08 -409.82378 0 Loop time of 0.515891 on 1 procs for 590 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 = -409.822957846 -409.823776247 -409.823776247 Force two-norm initial, final = 0.410371 4.20645e-11 Force max component initial, final = 0.392799 2.40242e-11 Final line search alpha, max atom move = 1 2.40242e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42761 | 0.42761 | 0.42761 | 0.0 | 82.89 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 3.72 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 3.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.05139 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 445886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445886 -409.80547 -409.80547 94.273792 -24.528007 11.934054 295.41533 -409.80547 0 445900 -409.80573 -409.80573 -36.022361 -5.5122123 3.1572763 -105.71215 -409.80573 0 446000 -409.80579 -409.80579 -1.4677564 -4.2262984 0.25648282 -0.43345371 -409.80579 0 446100 -409.80579 -409.80579 0.36144954 0.73975059 0.34461341 -1.5390637e-05 -409.80579 0 446200 -409.80579 -409.80579 0.00048137113 -0.0010455021 -0.00013376322 0.0026233787 -409.80579 0 446281 -409.80579 -409.80579 -0.00040605793 -0.00039568526 -0.00041463081 -0.00040785773 -409.80579 0 Loop time of 0.36486 on 1 procs for 395 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 = -409.805473607 -409.805786705 -409.805786705 Force two-norm initial, final = 0.263134 6.0435e-07 Force max component initial, final = 0.25316 3.55357e-07 Final line search alpha, max atom move = 1 3.55357e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29472 | 0.29472 | 0.29472 | 0.0 | 80.78 Neigh | 0.014635 | 0.014635 | 0.014635 | 0.0 | 4.01 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 3.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.11 Other | | 0.04327 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 446281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446281 -409.80066 -409.80066 50.459399 8.1430063 6.1271581 137.10803 -409.80066 0 446300 -409.80071 -409.80071 -18.287469 -3.7334688 -33.917727 -17.211213 -409.80071 0 446400 -409.80072 -409.80072 1.3512747 1.5468175 1.1081525 1.398854 -409.80072 0 446500 -409.80072 -409.80072 -0.0025639375 0.025568714 0.053575602 -0.086836129 -409.80072 0 446600 -409.80072 -409.80072 2.8627095e-05 0.00021867361 -0.00011679104 -1.6001288e-05 -409.80072 0 446700 -409.80072 -409.80072 -3.7206651e-06 2.6009725e-08 -8.3115646e-06 -2.8764405e-06 -409.80072 0 446774 -409.80072 -409.80072 1.4934057e-08 2.7063872e-08 -1.6639991e-08 3.4378289e-08 -409.80072 0 Loop time of 0.876253 on 1 procs for 493 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 = -409.800662736 -409.800717349 -409.800717349 Force two-norm initial, final = 0.120484 4.05544e-11 Force max component initial, final = 0.117506 2.9463e-11 Final line search alpha, max atom move = 1 2.9463e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75642 | 0.75642 | 0.75642 | 0.0 | 86.32 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 2.48 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 1.65 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.08304 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 23 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 : 446774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446774 -409.80866 -409.80866 10.104363 49.975102 2.3224502 -21.984464 -409.80866 0 446800 -409.80869 -409.80869 -1.4768065 3.6207063 -14.662653 6.6115273 -409.80869 0 446900 -409.80869 -409.80869 -0.014754594 -0.20120388 0.059148611 0.097791486 -409.80869 0 447000 -409.80869 -409.80869 -0.00089453554 0.0082300305 -0.0030262623 -0.0078873748 -409.80869 0 447012 -409.80869 -409.80869 -0.0068587377 -0.011802205 0.0073882163 -0.016162225 -409.80869 0 Loop time of 0.412353 on 1 procs for 238 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 = -409.808655941 -409.808686843 -409.808686843 Force two-norm initial, final = 0.0536187 1.88158e-05 Force max component initial, final = 0.0428322 1.38524e-05 Final line search alpha, max atom move = 1 1.38524e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36082 | 0.36082 | 0.36082 | 0.0 | 87.50 Neigh | 0.0029247 | 0.0029247 | 0.0029247 | 0.0 | 0.71 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 3.70 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.07 Other | | 0.03302 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 447012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447012 -409.82858 -409.82858 -45.920868 61.562189 -5.7243898 -193.6004 -409.82858 0 447100 -409.82883 -409.82883 3.0152734 2.8606404 0.17047024 6.0147096 -409.82883 0 447200 -409.82883 -409.82883 0.88279536 0.98056549 2.5555954 -0.88777483 -409.82883 0 447300 -409.82883 -409.82883 0.43070373 -0.96387536 1.918774 0.33721257 -409.82883 0 447400 -409.82883 -409.82883 0.0132402 0.0057488682 -0.025376937 0.059348668 -409.82883 0 447500 -409.82883 -409.82883 0.018915761 0.023093325 0.021148168 0.012505789 -409.82883 0 447600 -409.82883 -409.82883 1.3740811e-05 -8.9676344e-06 5.047881e-05 -2.8874398e-07 -409.82883 0 447700 -409.82883 -409.82883 1.1928726e-07 5.6184543e-07 -5.7298354e-08 -1.466853e-07 -409.82883 0 447800 -409.82883 -409.82883 2.88143e-08 1.7420996e-08 2.8771644e-08 4.0250259e-08 -409.82883 0 447826 -409.82883 -409.82883 -1.4472184e-08 -1.4511863e-08 -1.0527101e-08 -1.8377587e-08 -409.82883 0 Loop time of 1.04474 on 1 procs for 814 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 = -409.828579278 -409.828834074 -409.828834074 Force two-norm initial, final = 0.187089 2.4667e-11 Force max component initial, final = 0.16593 1.57514e-11 Final line search alpha, max atom move = 1 1.57514e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85509 | 0.85509 | 0.85509 | 0.0 | 81.85 Neigh | 0.057015 | 0.057015 | 0.057015 | 0.0 | 5.46 Comm | 0.023297 | 0.023297 | 0.023297 | 0.0 | 2.23 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.1082 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 447826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447826 -409.85948 -409.85948 -117.53241 46.402675 -20.02356 -378.97635 -409.85948 0 447900 -409.86022 -409.86022 -5.0116479 -7.8268332 3.0022606 -10.210371 -409.86022 0 448000 -409.86024 -409.86024 -0.57482853 -0.55048548 -0.61111615 -0.56288395 -409.86024 0 448100 -409.86024 -409.86024 0.018186218 -0.26242818 0.26409367 0.052893161 -409.86024 0 448200 -409.86024 -409.86024 0.0072402989 0.0064069735 0.0073073997 0.0080065234 -409.86024 0 448300 -409.86024 -409.86024 -2.761278e-08 1.0153202e-08 -8.4447846e-08 -8.5436964e-09 -409.86024 0 448323 -409.86024 -409.86024 -6.8107541e-08 -2.7181331e-08 -3.0298737e-08 -1.4684255e-07 -409.86024 0 Loop time of 0.658533 on 1 procs for 497 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 = -409.859476507 -409.860236205 -409.860236205 Force two-norm initial, final = 0.34638 1.30823e-10 Force max component initial, final = 0.324794 1.25854e-10 Final line search alpha, max atom move = 1 1.25854e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52363 | 0.52363 | 0.52363 | 0.0 | 79.51 Neigh | 0.027847 | 0.027847 | 0.027847 | 0.0 | 4.23 Comm | 0.026811 | 0.026811 | 0.026811 | 0.0 | 4.07 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.07963 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 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 : 448323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448323 -409.9013 -409.9013 -184.69615 44.179798 -35.757087 -562.51116 -409.9013 0 448400 -409.90279 -409.90279 1.4768198 -1.13925 3.661194 1.9085153 -409.90279 0 448500 -409.90281 -409.90281 -0.73709943 -1.2209658 0.5492754 -1.5396079 -409.90281 0 448600 -409.90281 -409.90281 -0.083320734 1.5734208 -1.506349 -0.31703402 -409.90281 0 448700 -409.90281 -409.90281 -0.001226726 0.0036396756 0.00034092965 -0.0076607831 -409.90281 0 448800 -409.90281 -409.90281 -0.00041881685 -0.0003472657 -0.00050075613 -0.00040842871 -409.90281 0 448848 -409.90281 -409.90281 -1.0290101e-07 2.7796213e-07 -3.9486306e-07 -1.918021e-07 -409.90281 0 Loop time of 0.646759 on 1 procs for 525 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 = -409.90129543 -409.902811621 -409.902811621 Force two-norm initial, final = 0.508307 1.8672e-09 Force max component initial, final = 0.482034 3.96725e-10 Final line search alpha, max atom move = 1 3.96725e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51211 | 0.51211 | 0.51211 | 0.0 | 79.18 Neigh | 0.045106 | 0.045106 | 0.045106 | 0.0 | 6.97 Comm | 0.031516 | 0.031516 | 0.031516 | 0.0 | 4.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.05738 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 68 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 : 448848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448848 -409.95434 -409.95434 -230.29486 74.895154 -46.237908 -719.54184 -409.95434 0 448900 -409.95667 -409.95667 4.9464819 9.5719865 -7.4323832 12.699842 -409.95667 0 449000 -409.95672 -409.95672 0.19562108 -0.097688687 0.13373593 0.550816 -409.95672 0 449100 -409.95672 -409.95672 0.28354253 0.29262217 0.090303736 0.46770167 -409.95672 0 449200 -409.95672 -409.95672 -0.0060046846 -0.15790495 0.019192379 0.12069852 -409.95672 0 449300 -409.95672 -409.95672 -0.0015140468 -0.00043465465 -0.001164483 -0.0029430028 -409.95672 0 449400 -409.95672 -409.95672 -4.2261456e-07 -8.6915344e-07 1.6468435e-07 -5.6337459e-07 -409.95672 0 449439 -409.95672 -409.95672 1.4368419e-08 1.6154594e-09 -6.8055922e-10 4.2170358e-08 -409.95672 0 Loop time of 0.52278 on 1 procs for 591 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 = -409.954336038 -409.956719395 -409.956719395 Force two-norm initial, final = 0.649333 7.13706e-11 Force max component initial, final = 0.61649 3.61342e-11 Final line search alpha, max atom move = 1 3.61342e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42832 | 0.42832 | 0.42832 | 0.0 | 81.93 Neigh | 0.023527 | 0.023527 | 0.023527 | 0.0 | 4.50 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.0525 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 449439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449439 -410.01789 -410.01789 -251.78473 124.76824 -49.934513 -830.18792 -410.01789 0 449500 -410.02099 -410.02099 15.781854 44.089636 -8.6623051 11.91823 -410.02099 0 449600 -410.02105 -410.02105 0.27489185 0.40933998 0.1954025 0.21993308 -410.02105 0 449700 -410.02105 -410.02105 0.3434142 0.82937811 -0.087798635 0.28866312 -410.02105 0 449800 -410.02105 -410.02105 0.053256945 0.075605223 0.024194939 0.059970673 -410.02105 0 449900 -410.02105 -410.02105 -0.0059021277 -0.0043274305 -0.0083548294 -0.0050241231 -410.02105 0 450000 -410.02105 -410.02105 -3.1789784e-05 -2.4377326e-05 -3.0305901e-05 -4.0686123e-05 -410.02105 0 450006 -410.02105 -410.02105 -1.3307041e-05 -1.3666337e-06 -4.9370416e-05 1.0815928e-05 -410.02105 0 Loop time of 0.635788 on 1 procs for 567 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 = -410.017888033 -410.021051367 -410.021051367 Force two-norm initial, final = 0.75239 4.63378e-08 Force max component initial, final = 0.711136 4.22807e-08 Final line search alpha, max atom move = 1 4.22807e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50152 | 0.50152 | 0.50152 | 0.0 | 78.88 Neigh | 0.033501 | 0.033501 | 0.033501 | 0.0 | 5.27 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.08174 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 450006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450006 -410.08945 -410.08945 -255.03881 170.20194 -47.939747 -887.37861 -410.08945 0 450100 -410.09313 -410.09313 -0.94011768 -3.9177525 11.057515 -9.9601158 -410.09313 0 450200 -410.09314 -410.09314 -1.6250689 -6.213624 2.0070993 -0.66868211 -410.09314 0 450300 -410.09314 -410.09314 0.08653932 -0.050922307 0.52190557 -0.21136531 -410.09314 0 450400 -410.09314 -410.09314 -0.07640846 -0.081546159 -0.064972502 -0.08270672 -410.09314 0 450500 -410.09314 -410.09314 -0.0023269266 -0.0024855336 -0.0014299462 -0.0030653001 -410.09314 0 450526 -410.09314 -410.09314 -2.5248142e-05 0.00025941912 -9.0265848e-05 -0.0002448977 -410.09314 0 Loop time of 0.916342 on 1 procs for 520 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 = -410.089451199 -410.093138413 -410.093138413 Force two-norm initial, final = 0.809684 3.26127e-07 Force max component initial, final = 0.759948 2.22072e-07 Final line search alpha, max atom move = 1 2.22072e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67828 | 0.67828 | 0.67828 | 0.0 | 74.02 Neigh | 0.057378 | 0.057378 | 0.057378 | 0.0 | 6.26 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 4.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.1368 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 70 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 : 450526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450526 -410.16473 -410.16473 -244.09975 201.78354 -41.261739 -892.82106 -410.16473 0 450600 -410.16855 -410.16855 -39.72216 -38.710139 -77.881117 -2.575223 -410.16855 0 450700 -410.16857 -410.16857 -0.5242185 -0.15227955 -0.4282916 -0.99208436 -410.16857 0 450800 -410.16857 -410.16857 -0.26457835 0.17820627 -0.80847699 -0.16346433 -410.16857 0 450900 -410.16857 -410.16857 0.019562963 0.29220047 -0.33609867 0.10258709 -410.16857 0 450932 -410.16857 -410.16857 0.0028363787 0.0009268101 0.011727179 -0.004144853 -410.16857 0 Loop time of 0.75422 on 1 procs for 406 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 = -410.1647338 -410.168570293 -410.168570293 Force two-norm initial, final = 0.820369 2.50456e-05 Force max component initial, final = 0.764432 1.00389e-05 Final line search alpha, max atom move = 1 1.00389e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62295 | 0.62295 | 0.62295 | 0.0 | 82.59 Neigh | 0.042257 | 0.042257 | 0.042257 | 0.0 | 5.60 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 6.94 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.03615 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 58 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 : 450932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450932 -410.23808 -410.23808 -224.50602 208.86283 -33.546795 -848.83409 -410.23808 0 451000 -410.24155 -410.24155 -7.9339766 -5.2451377 -21.755354 3.1985623 -410.24155 0 451100 -410.24162 -410.24162 0.43709266 0.54748546 -1.0131533 1.7769458 -410.24162 0 451200 -410.24162 -410.24162 -0.14052613 -0.34251439 -0.12891401 0.049850006 -410.24162 0 451300 -410.24162 -410.24162 -4.8682293e-05 -6.1555636e-05 1.8857634e-05 -0.00010334888 -410.24162 0 451400 -410.24162 -410.24162 -5.3757372e-07 -4.0869617e-07 -8.5540961e-07 -3.4861538e-07 -410.24162 0 451500 -410.24162 -410.24162 -5.4447708e-09 -7.782143e-09 -1.2729898e-08 4.177729e-09 -410.24162 0 451564 -410.24162 -410.24162 1.5260469e-09 -3.6954586e-11 3.6832404e-09 9.3185473e-10 -410.24162 0 Loop time of 1.13147 on 1 procs for 632 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 = -410.238084058 -410.241622773 -410.241622773 Force two-norm initial, final = 0.78328 3.94469e-12 Force max component initial, final = 0.726614 3.15239e-12 Final line search alpha, max atom move = 1 3.15239e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93587 | 0.93587 | 0.93587 | 0.0 | 82.71 Neigh | 0.072293 | 0.072293 | 0.072293 | 0.0 | 6.39 Comm | 0.035101 | 0.035101 | 0.035101 | 0.0 | 3.10 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.08737 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 451564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451564 -410.30297 -410.30297 -198.06011 182.18079 -28.842645 -747.51847 -410.30297 0 451600 -410.30559 -410.30559 5.6253669 23.749812 86.370952 -93.244662 -410.30559 0 451700 -410.30573 -410.30573 0.91937442 5.334716 -0.020087022 -2.5565057 -410.30573 0 451800 -410.30573 -410.30573 1.2839518 0.51033299 1.012223 2.3292994 -410.30573 0 451900 -410.30573 -410.30573 -1.5273838 -1.6510724 -0.51749329 -2.4135858 -410.30573 0 452000 -410.30573 -410.30573 -0.26287268 -0.41285911 -0.37579627 3.7327816e-05 -410.30573 0 452100 -410.30573 -410.30573 0.06062503 0.078534554 0.068332311 0.035008225 -410.30573 0 452200 -410.30573 -410.30573 -0.0041322282 -0.0039464255 -0.0050301072 -0.0034201519 -410.30573 0 452262 -410.30573 -410.30573 -2.2747555e-05 2.2868065e-05 -0.0007227504 0.00063163967 -410.30573 0 Loop time of 1.29801 on 1 procs for 698 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 = -410.302971253 -410.305731193 -410.305731193 Force two-norm initial, final = 0.6891 8.45674e-07 Force max component initial, final = 0.639762 6.18479e-07 Final line search alpha, max atom move = 1 6.18479e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 81.90 Neigh | 0.069565 | 0.069565 | 0.069565 | 0.0 | 5.36 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 1.72 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.142 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 85 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 : 452262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452262 -410.35253 -410.35253 -160.1675 121.80108 -27.708292 -574.59529 -410.35253 0 452300 -410.35408 -410.35408 -63.098633 -98.292857 -18.809983 -72.193058 -410.35408 0 452400 -410.35415 -410.35415 0.23342606 0.79753346 1.0845217 -1.1817769 -410.35415 0 452500 -410.35415 -410.35415 -0.5013569 -1.5725459 -1.287683 1.3561582 -410.35415 0 452600 -410.35415 -410.35415 0.74626993 1.2477767 1.1807964 -0.1897633 -410.35415 0 452700 -410.35415 -410.35415 -0.0022570623 -0.21361944 0.14748623 0.059362022 -410.35415 0 452800 -410.35415 -410.35415 7.3860397e-05 -0.00065693184 0.001042368 -0.00016385501 -410.35415 0 452900 -410.35415 -410.35415 -8.3337696e-06 -3.4909782e-06 -2.0534578e-05 -9.757532e-07 -410.35415 0 453000 -410.35415 -410.35415 -3.1022787e-06 -2.8832904e-06 -1.7457097e-06 -4.677836e-06 -410.35415 0 453053 -410.35415 -410.35415 -9.3181838e-09 -1.059767e-08 -9.1101232e-09 -8.2467586e-09 -410.35415 0 Loop time of 1.50436 on 1 procs for 791 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 = -410.352530956 -410.354149302 -410.354149302 Force two-norm initial, final = 0.526073 1.54986e-11 Force max component initial, final = 0.491682 9.06556e-12 Final line search alpha, max atom move = 1 9.06556e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 86.56 Neigh | 0.057391 | 0.057391 | 0.057391 | 0.0 | 3.81 Comm | 0.039881 | 0.039881 | 0.039881 | 0.0 | 2.65 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1037 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 453053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453053 -410.38052 -410.38052 -103.77865 39.4991 -24.390574 -326.44448 -410.38052 0 453100 -410.38103 -410.38103 4.5535449 8.7206132 -6.3265272 11.266549 -410.38103 0 453200 -410.38104 -410.38104 -1.7569494 -1.5472997 -1.2443889 -2.4791595 -410.38104 0 453300 -410.38105 -410.38105 1.5450308 -1.2893962 2.0278448 3.8966438 -410.38105 0 453400 -410.38105 -410.38105 -0.23549419 0.026014687 -1.1349279 0.40243064 -410.38105 0 453500 -410.38105 -410.38105 -0.0013846235 0.016313245 -0.063708346 0.04324123 -410.38105 0 453600 -410.38105 -410.38105 0.00065154841 0.00020417692 0.00046163151 0.0012888368 -410.38105 0 453700 -410.38105 -410.38105 7.6679152e-05 5.0944503e-05 7.0457231e-05 0.00010863572 -410.38105 0 453800 -410.38105 -410.38105 -2.265244e-06 -2.2388824e-06 -2.2947438e-06 -2.2621058e-06 -410.38105 0 453824 -410.38105 -410.38105 -8.3651157e-08 7.611201e-08 -2.3890722e-07 -8.8158256e-08 -410.38105 0 Loop time of 1.29551 on 1 procs for 771 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 = -410.380523517 -410.381045421 -410.381045421 Force two-norm initial, final = 0.295158 2.46969e-10 Force max component initial, final = 0.279302 2.04391e-10 Final line search alpha, max atom move = 1 2.04391e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 82.87 Neigh | 0.038226 | 0.038226 | 0.038226 | 0.0 | 2.95 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 1.61 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.07 Other | | 0.1618 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 Neighbor list builds = 32 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 : 453824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453824 -410.38297 -410.38297 -29.78324 -49.785957 -13.09433 -26.469435 -410.38297 0 453900 -410.383 -410.383 -2.9682022 -7.0161554 -3.6508092 1.762358 -410.383 0 454000 -410.383 -410.383 -2.3219443 -0.070972761 -1.5105545 -5.3843057 -410.383 0 454100 -410.38301 -410.38301 -1.754013 -0.77348322 -0.9107032 -3.5778527 -410.38301 0 454200 -410.38301 -410.38301 -0.042668304 -0.00071599248 -0.23958325 0.11229434 -410.38301 0 454300 -410.38301 -410.38301 -0.0047657062 0.027431192 -0.0056318545 -0.036096456 -410.38301 0 454400 -410.38301 -410.38301 -0.12135316 -0.19697607 -0.088501538 -0.07858188 -410.38301 0 454500 -410.38301 -410.38301 -0.06788115 -0.18041015 -0.1130111 0.089777799 -410.38301 0 454517 -410.38301 -410.38301 0.0015546836 -0.0042445372 -0.0051931023 0.01410169 -410.38301 0 Loop time of 1.19738 on 1 procs for 693 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 = -410.382966138 -410.383006209 -410.383006209 Force two-norm initial, final = 0.0552502 3.13759e-05 Force max component initial, final = 0.0425926 1.2064e-05 Final line search alpha, max atom move = 1 1.2064e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95792 | 0.95792 | 0.95792 | 0.0 | 80.00 Neigh | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.12 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 3.62 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.1937 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 454517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454517 -410.35979 -410.35979 48.9655 -134.88497 6.2375636 275.54391 -410.35979 0 454600 -410.36023 -410.36023 -4.1287152 -13.348055 -5.0316022 5.9935119 -410.36023 0 454700 -410.36024 -410.36024 -1.356181 -1.8535627 -3.3252222 1.110242 -410.36024 0 454800 -410.36024 -410.36024 -0.24604952 -0.47322971 0.049508925 -0.31442777 -410.36024 0 454900 -410.36024 -410.36024 -0.037883462 -0.03871823 -0.039165602 -0.035766555 -410.36024 0 455000 -410.36024 -410.36024 -0.00014827307 0.00011346751 -0.00047412019 -8.4166534e-05 -410.36024 0 455100 -410.36024 -410.36024 -3.5625542e-05 -3.9491904e-05 -5.3718711e-05 -1.3666011e-05 -410.36024 0 455184 -410.36024 -410.36024 -1.8773532e-08 7.480272e-10 -2.1479544e-08 -3.558908e-08 -410.36024 0 Loop time of 1.24437 on 1 procs for 667 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 = -410.359793082 -410.360236112 -410.360236112 Force two-norm initial, final = 0.27622 7.90859e-11 Force max component initial, final = 0.235727 3.04431e-11 Final line search alpha, max atom move = 1 3.04431e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99315 | 0.99315 | 0.99315 | 0.0 | 79.81 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 2.39 Comm | 0.072776 | 0.072776 | 0.072776 | 0.0 | 5.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.07 Other | | 0.1477 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 455184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455184 -410.31505 -410.31505 116.675 -206.0594 30.660338 525.42406 -410.31505 0 455200 -410.3163 -410.3163 10.091244 2.6824438 0.9325769 26.65871 -410.3163 0 455300 -410.31647 -410.31647 -11.737451 1.3268702 -16.494149 -20.045074 -410.31647 0 455400 -410.31647 -410.31647 -3.9224266 -9.1390446 0.71450094 -3.3427361 -410.31647 0 455500 -410.31647 -410.31647 0.23813163 0.2908347 0.21794135 0.20561885 -410.31647 0 455600 -410.31647 -410.31647 6.3295164e-05 -0.0012124004 0.0016471152 -0.00024482933 -410.31647 0 455700 -410.31647 -410.31647 -1.7620322e-07 -1.7856248e-07 -1.4677817e-07 -2.0326901e-07 -410.31647 0 455741 -410.31647 -410.31647 9.874017e-09 -4.9630987e-09 3.6438304e-09 3.0941319e-08 -410.31647 0 Loop time of 1.04531 on 1 procs for 557 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 = -410.315049359 -410.316472846 -410.316472846 Force two-norm initial, final = 0.508154 2.76253e-11 Force max component initial, final = 0.449516 2.64668e-11 Final line search alpha, max atom move = 1 2.64668e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83084 | 0.83084 | 0.83084 | 0.0 | 79.48 Neigh | 0.079304 | 0.079304 | 0.079304 | 0.0 | 7.59 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 1.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.1167 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 68 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 : 455741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455741 -410.25523 -410.25523 165.047 -254.42658 55.469425 694.09815 -410.25523 0 455800 -410.25758 -410.25758 -0.73216856 1.1871418 -0.0026774974 -3.38097 -410.25758 0 455900 -410.25764 -410.25764 0.035644428 -0.2085695 0.08894382 0.22655897 -410.25764 0 456000 -410.25764 -410.25764 0.34914368 0.33366401 0.62075441 0.093012635 -410.25764 0 456100 -410.25764 -410.25764 5.5312116e-05 0.0032894704 -0.0028814658 -0.00024206818 -410.25764 0 456109 -410.25764 -410.25764 -0.0029137983 -0.003555818 -0.0038751187 -0.0013104582 -410.25764 0 Loop time of 0.610273 on 1 procs for 368 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 = -410.25523332 -410.257640205 -410.257640205 Force two-norm initial, final = 0.667159 4.66084e-06 Force max component initial, final = 0.593877 3.31581e-06 Final line search alpha, max atom move = 1 3.31581e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51057 | 0.51057 | 0.51057 | 0.0 | 83.66 Neigh | 0.039291 | 0.039291 | 0.039291 | 0.0 | 6.44 Comm | 0.010441 | 0.010441 | 0.010441 | 0.0 | 1.71 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.06 Other | | 0.04951 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 456109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456109 -410.18732 -410.18732 197.53923 -271.94946 75.219478 789.34768 -410.18732 0 456200 -410.19035 -410.19035 -0.73765242 2.0190699 -4.9938415 0.7618143 -410.19035 0 456300 -410.19035 -410.19035 0.12658314 0.25285287 -0.28545475 0.41235132 -410.19035 0 456400 -410.19035 -410.19035 -0.060329195 -0.18816174 0.32151435 -0.3143402 -410.19035 0 456500 -410.19035 -410.19035 0.004799595 0.00065892081 0.0054603857 0.0082794785 -410.19035 0 456600 -410.19035 -410.19035 7.9110078e-05 7.3828208e-05 7.9398112e-05 8.4103913e-05 -410.19035 0 456700 -410.19035 -410.19035 -2.4308943e-08 -1.7754528e-08 -1.6076698e-08 -3.9095604e-08 -410.19035 0 456756 -410.19035 -410.19035 1.5544486e-08 4.0344022e-08 1.3944031e-08 -7.6545954e-09 -410.19035 0 Loop time of 1.13594 on 1 procs for 647 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 = -410.187315859 -410.190348088 -410.190348088 Force two-norm initial, final = 0.754795 3.98348e-11 Force max component initial, final = 0.675459 3.45374e-11 Final line search alpha, max atom move = 1 3.45374e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95782 | 0.95782 | 0.95782 | 0.0 | 84.32 Neigh | 0.049294 | 0.049294 | 0.049294 | 0.0 | 4.34 Comm | 0.030757 | 0.030757 | 0.030757 | 0.0 | 2.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.09723 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 456756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456756 -410.11775 -410.11775 220.56097 -255.30465 86.463991 830.52357 -410.11775 0 456800 -410.12086 -410.12086 -32.440878 -23.997255 -48.446248 -24.879131 -410.12086 0 456900 -410.12097 -410.12097 -1.272946 -1.1821161 -2.2677407 -0.36898122 -410.12097 0 457000 -410.12097 -410.12097 -0.62443396 0.042944125 -0.63204438 -1.2842016 -410.12097 0 457100 -410.12097 -410.12097 -0.22213271 -0.28216326 -0.26219272 -0.12204216 -410.12097 0 457200 -410.12097 -410.12097 0.0013984478 0.0048407592 0.0101809 -0.010826316 -410.12097 0 457300 -410.12097 -410.12097 0.00087935353 0.0020493698 0.00056402139 2.4669415e-05 -410.12097 0 457391 -410.12097 -410.12097 -2.263659e-05 -1.9918335e-05 -2.3478155e-05 -2.4513281e-05 -410.12097 0 Loop time of 1.05854 on 1 procs for 635 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 = -410.117749855 -410.120973998 -410.120973998 Force two-norm initial, final = 0.785648 3.41823e-08 Force max component initial, final = 0.710803 2.0976e-08 Final line search alpha, max atom move = 1 2.0976e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85806 | 0.85806 | 0.85806 | 0.0 | 81.06 Neigh | 0.040003 | 0.040003 | 0.040003 | 0.0 | 3.78 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 3.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.1266 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 457391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457391 -410.05205 -410.05205 234.71689 -207.61374 88.419159 823.34525 -410.05205 0 457400 -410.05438 -410.05438 -201.61293 -414.73316 99.358886 -289.46451 -410.05438 0 457500 -410.05506 -410.05506 5.1715234 -3.8337329 11.54731 7.8009935 -410.05506 0 457600 -410.05507 -410.05507 -2.4974797 -3.1389081 -3.0206651 -1.332866 -410.05507 0 457700 -410.05507 -410.05507 1.7783653 1.3280591 1.9951625 2.0118741 -410.05507 0 457800 -410.05507 -410.05507 -0.050500939 -0.0035812456 -0.027617514 -0.12030406 -410.05507 0 457900 -410.05507 -410.05507 1.4820924e-05 -0.00016460562 -5.0903353e-05 0.00025997174 -410.05507 0 458000 -410.05507 -410.05507 3.5064355e-07 4.0336307e-07 3.4213342e-07 3.0643418e-07 -410.05507 0 458037 -410.05507 -410.05507 -4.1475566e-08 1.6476412e-08 -5.80436e-08 -8.2859509e-08 -410.05507 0 Loop time of 1.17935 on 1 procs for 646 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 = -410.052050489 -410.055071705 -410.055071705 Force two-norm initial, final = 0.766998 9.15595e-11 Force max component initial, final = 0.704784 7.09174e-11 Final line search alpha, max atom move = 1 7.09174e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93227 | 0.93227 | 0.93227 | 0.0 | 79.05 Neigh | 0.038422 | 0.038422 | 0.038422 | 0.0 | 3.26 Comm | 0.047767 | 0.047767 | 0.047767 | 0.0 | 4.05 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.16 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 458037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458037 -409.99434 -409.99434 239.88794 -132.67824 84.068397 768.27367 -409.99434 0 458100 -409.99682 -409.99682 9.4969954 12.634244 11.757938 4.0988043 -409.99682 0 458200 -409.99686 -409.99686 -5.1409658 -7.1697052 -3.3047438 -4.9484483 -409.99686 0 458300 -409.99686 -409.99686 0.057901618 0.26143644 0.39618107 -0.48391265 -409.99686 0 458400 -409.99686 -409.99686 0.00034958342 0.0017525832 0.0026285579 -0.0033323908 -409.99686 0 458500 -409.99686 -409.99686 1.1163861e-06 -5.9483631e-07 3.3314737e-06 6.1252086e-07 -409.99686 0 458600 -409.99686 -409.99686 6.49417e-09 1.8155043e-08 6.2966874e-09 -4.9692203e-09 -409.99686 0 458622 -409.99686 -409.99686 -3.9803568e-09 -6.192613e-09 2.3449962e-11 -5.7719074e-09 -409.99686 0 Loop time of 1.12485 on 1 procs for 585 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 = -409.994339426 -409.996862349 -409.996862349 Force two-norm initial, final = 0.703575 7.54662e-12 Force max component initial, final = 0.657771 5.30365e-12 Final line search alpha, max atom move = 1 5.30365e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91908 | 0.91908 | 0.91908 | 0.0 | 81.71 Neigh | 0.046759 | 0.046759 | 0.046759 | 0.0 | 4.16 Comm | 0.050522 | 0.050522 | 0.050522 | 0.0 | 4.49 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.1077 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 458622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458622 -409.94713 -409.94713 227.70483 -57.947686 73.767588 667.29459 -409.94713 0 458700 -409.94897 -409.94897 17.488316 60.806113 12.585954 -20.927119 -409.94897 0 458800 -409.94898 -409.94898 -1.0271858 0.0070897732 -2.9794498 -0.1091974 -409.94898 0 458900 -409.94898 -409.94898 0.5597209 0.63974345 0.74177735 0.2976419 -409.94898 0 459000 -409.94898 -409.94898 0.064069561 -0.55556204 0.7862382 -0.038467475 -409.94898 0 459100 -409.94898 -409.94898 0.079790055 0.1105878 0.021932806 0.10684955 -409.94898 0 459200 -409.94898 -409.94898 0.00060801968 0.00132681 0.00068003723 -0.00018278815 -409.94898 0 459300 -409.94898 -409.94898 1.8640039e-05 2.6683768e-05 8.976034e-05 -6.052399e-05 -409.94898 0 459400 -409.94898 -409.94898 6.7219155e-07 9.5050733e-07 2.7174947e-06 -1.6514273e-06 -409.94898 0 459500 -409.94898 -409.94898 -8.7027416e-09 -1.8582071e-08 -2.5973961e-08 1.8447807e-08 -409.94898 0 459569 -409.94898 -409.94898 -2.6568556e-09 -5.1342521e-09 -2.3115598e-09 -5.2475499e-10 -409.94898 0 Loop time of 1.73428 on 1 procs for 947 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 = -409.94713428 -409.94898146 -409.94898146 Force two-norm initial, final = 0.603792 5.04461e-12 Force max component initial, final = 0.571432 4.39782e-12 Final line search alpha, max atom move = 1 4.39782e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 81.48 Neigh | 0.052704 | 0.052704 | 0.052704 | 0.0 | 3.04 Comm | 0.05681 | 0.05681 | 0.05681 | 0.0 | 3.28 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.07 Other | | 0.2103 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 459569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459569 -409.9115 -409.9115 189.07874 -19.368698 56.216333 530.38859 -409.9115 0 459600 -409.91258 -409.91258 2.9856013 -1.5577885 -4.5423971 15.056989 -409.91258 0 459700 -409.91264 -409.91264 -0.22170879 -0.57278807 -0.014671847 -0.077666465 -409.91264 0 459800 -409.91264 -409.91264 -0.51755728 -0.68389182 -0.84561772 -0.023162283 -409.91264 0 459900 -409.91264 -409.91264 -0.25391225 -0.4903257 0.29854025 -0.56995131 -409.91264 0 460000 -409.91264 -409.91264 -0.0057863382 0.0018523085 -0.0009473444 -0.018263979 -409.91264 0 460100 -409.91264 -409.91264 -0.030117831 -0.037915372 -0.020053363 -0.032384759 -409.91264 0 460200 -409.91264 -409.91264 -0.0035191904 -0.0030097976 -0.002322312 -0.0052254617 -409.91264 0 460300 -409.91264 -409.91264 5.4534355e-06 0.00026344175 5.6194749e-05 -0.0003032762 -409.91264 0 460400 -409.91264 -409.91264 -3.6771181e-09 -9.5945687e-09 7.0863128e-08 -7.2299914e-08 -409.91264 0 460430 -409.91264 -409.91264 2.4688461e-10 -7.4226413e-09 2.7902865e-09 5.3730087e-09 -409.91264 0 Loop time of 1.29722 on 1 procs for 861 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 = -409.91150381 -409.91263643 -409.91263643 Force two-norm initial, final = 0.477156 8.61144e-12 Force max component initial, final = 0.454282 6.35879e-12 Final line search alpha, max atom move = 1 6.35879e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1257 | 1.1257 | 1.1257 | 0.0 | 86.78 Neigh | 0.032371 | 0.032371 | 0.032371 | 0.0 | 2.50 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 1.67 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1165 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 460430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460430 -409.88777 -409.88777 131.08796 -17.008823 35.165007 375.10769 -409.88777 0 460500 -409.88829 -409.88829 -1.6616517 -4.6307978 1.1708483 -1.5250055 -409.88829 0 460600 -409.8883 -409.8883 -0.3349451 -1.330009 0.21801567 0.10715806 -409.8883 0 460700 -409.8883 -409.8883 0.052715454 -0.23630037 -0.16377618 0.55822291 -409.8883 0 460800 -409.8883 -409.8883 0.0057858214 0.0012801695 0.00078055347 0.015296741 -409.8883 0 460900 -409.8883 -409.8883 -0.00035909398 -0.0015247798 9.4640012e-06 0.00043803384 -409.8883 0 461000 -409.8883 -409.8883 -5.369609e-06 1.2803295e-06 -6.7355113e-06 -1.0653645e-05 -409.8883 0 461100 -409.8883 -409.8883 -3.4994508e-08 -1.4222373e-07 -4.743344e-09 4.1983547e-08 -409.8883 0 461141 -409.8883 -409.8883 4.7159959e-10 5.679119e-10 7.9536012e-10 5.1526747e-11 -409.8883 0 Loop time of 0.928889 on 1 procs for 711 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 = -409.887766075 -409.888299503 -409.888299503 Force two-norm initial, final = 0.335674 1.7308e-12 Force max component initial, final = 0.321335 6.81428e-13 Final line search alpha, max atom move = 1 6.81428e-13 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78061 | 0.78061 | 0.78061 | 0.0 | 84.04 Neigh | 0.049419 | 0.049419 | 0.049419 | 0.0 | 5.32 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.07152 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 42 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 : 461141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461141 -409.87627 -409.87627 76.951285 -5.9151912 17.758778 219.01027 -409.87627 0 461200 -409.87642 -409.87642 -0.19677287 0.85154886 -1.828927 0.3870595 -409.87642 0 461300 -409.87643 -409.87643 -1.8990774 -2.1107918 0.27070205 -3.8571424 -409.87643 0 461400 -409.87643 -409.87643 -0.66133385 -0.75993966 -1.2577854 0.033723483 -409.87643 0 461500 -409.87643 -409.87643 -0.0049343409 0.067024423 -0.10121841 0.019390966 -409.87643 0 461600 -409.87643 -409.87643 0.021892348 0.013809159 0.0067118851 0.045156 -409.87643 0 461700 -409.87643 -409.87643 8.6684564e-05 8.1618086e-05 8.4006256e-05 9.4429349e-05 -409.87643 0 461800 -409.87643 -409.87643 1.3982891e-07 1.481975e-07 1.7764786e-07 9.3641377e-08 -409.87643 0 461900 -409.87643 -409.87643 -7.153501e-10 -1.2741055e-09 -9.1131213e-09 8.2411765e-09 -409.87643 0 462000 -409.87643 -409.87643 8.9668996e-09 -1.0191937e-09 3.0565315e-08 -2.6454227e-09 -409.87643 0 462003 -409.87643 -409.87643 1.3399765e-08 3.0861635e-08 2.8053329e-08 -1.871567e-08 -409.87643 0 Loop time of 1.17478 on 1 procs for 862 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 = -409.876269654 -409.876425687 -409.876425687 Force two-norm initial, final = 0.193834 4.01626e-11 Force max component initial, final = 0.187636 2.64426e-11 Final line search alpha, max atom move = 1 2.64426e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98599 | 0.98599 | 0.98599 | 0.0 | 83.93 Neigh | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 0.74 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 1.75 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.016429 | 0.016429 | 0.016429 | 0.0 | 1.40 Other | | 0.143 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 462003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462003 -409.87733 -409.87733 33.995762 30.858371 4.5404349 66.588479 -409.87733 0 462100 -409.87734 -409.87734 1.6758184 0.99243948 3.2284864 0.80652932 -409.87734 0 462200 -409.87734 -409.87734 0.45392338 0.13343598 0.83781446 0.39051971 -409.87734 0 462300 -409.87734 -409.87734 0.40918266 0.35982722 0.82360832 0.044112436 -409.87734 0 462400 -409.87734 -409.87734 -0.016290223 0.055370683 0.02406689 -0.12830824 -409.87734 0 462500 -409.87734 -409.87734 -0.00094751821 -0.0030438667 -0.0018556497 0.0020569617 -409.87734 0 462600 -409.87734 -409.87734 -9.566035e-05 -0.00029872864 -0.00054667635 0.00055842394 -409.87734 0 462601 -409.87734 -409.87734 0.00018342372 0.00024572887 0.00018490017 0.00011964214 -409.87734 0 Loop time of 0.90332 on 1 procs for 598 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 = -409.87732616 -409.877341148 -409.877341148 Force two-norm initial, final = 0.0644311 4.00766e-07 Force max component initial, final = 0.0570531 2.10543e-07 Final line search alpha, max atom move = 1 2.10543e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7733 | 0.7733 | 0.7733 | 0.0 | 85.61 Neigh | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.38 Comm | 0.031124 | 0.031124 | 0.031124 | 0.0 | 3.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.09471 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 462601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462601 -409.8906 -409.8906 -16.3195 54.17343 -9.4058681 -93.726061 -409.8906 0 462700 -409.8907 -409.8907 0.75213053 4.3306359 -0.25008604 -1.8241583 -409.8907 0 462800 -409.89071 -409.89071 1.098805 0.75416532 2.2500094 0.29224041 -409.89071 0 462900 -409.89071 -409.89071 0.66267891 1.1939747 -0.094786682 0.88884873 -409.89071 0 463000 -409.89071 -409.89071 0.00330483 0.025138195 -0.0074793855 -0.007744319 -409.89071 0 463100 -409.89071 -409.89071 0.0019082523 0.0057323438 -0.0010302686 0.0010226818 -409.89071 0 463200 -409.89071 -409.89071 1.6318012e-06 5.2015487e-06 -7.4743554e-06 7.1682103e-06 -409.89071 0 463300 -409.89071 -409.89071 3.9443404e-07 1.919273e-07 7.0389033e-07 2.8748449e-07 -409.89071 0 463400 -409.89071 -409.89071 -8.3019266e-09 -8.0359096e-09 -4.2923065e-09 -1.2577563e-08 -409.89071 0 463411 -409.89071 -409.89071 3.4570219e-08 4.1446037e-08 1.2147205e-08 5.0117415e-08 -409.89071 0 Loop time of 0.60786 on 1 procs for 810 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 = -409.890600009 -409.890705472 -409.890705472 Force two-norm initial, final = 0.104125 5.69094e-11 Force max component initial, final = 0.0803066 4.29425e-11 Final line search alpha, max atom move = 1 4.29425e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52054 | 0.52054 | 0.52054 | 0.0 | 85.64 Neigh | 0.0068545 | 0.0068545 | 0.0068545 | 0.0 | 1.13 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.18 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.13 Other | | 0.06023 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 463411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463411 -409.91532 -409.91532 -84.989688 41.976813 -27.893739 -269.05214 -409.91532 0 463500 -409.91578 -409.91578 0.20918709 10.620979 -3.1782106 -6.8152069 -409.91578 0 463600 -409.91578 -409.91578 -0.19011099 -0.23669629 -0.98046613 0.64682945 -409.91578 0 463700 -409.91578 -409.91578 -0.01614704 -0.026369586 -0.048704381 0.026632846 -409.91578 0 463800 -409.91578 -409.91578 8.5638876e-05 0.00045816959 -0.00020512274 3.8697777e-06 -409.91578 0 463900 -409.91578 -409.91578 1.5072887e-06 -5.6428229e-06 2.4067098e-06 7.7579792e-06 -409.91578 0 464000 -409.91578 -409.91578 7.3439497e-08 3.6422178e-08 8.1230295e-09 1.7577328e-07 -409.91578 0 464007 -409.91578 -409.91578 -4.4948934e-08 2.0341684e-08 2.935095e-08 -1.8453944e-07 -409.91578 0 Loop time of 0.509631 on 1 procs for 596 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 = -409.915324303 -409.915782279 -409.915782279 Force two-norm initial, final = 0.251333 1.77277e-10 Force max component initial, final = 0.230525 1.58118e-10 Final line search alpha, max atom move = 1 1.58118e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43685 | 0.43685 | 0.43685 | 0.0 | 85.72 Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 2.46 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.11 Other | | 0.04468 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 464007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464007 -409.95111 -409.95111 -153.68661 32.467107 -47.725014 -445.80193 -409.95111 0 464100 -409.95216 -409.95216 -8.1897758 7.6784576 -28.364658 -3.8831273 -409.95216 0 464200 -409.95217 -409.95217 0.46186384 0.41824236 0.11230945 0.85503972 -409.95217 0 464300 -409.95217 -409.95217 0.18801657 0.16370971 0.16116611 0.23917388 -409.95217 0 464400 -409.95217 -409.95217 -0.046253578 0.089262783 -0.066204111 -0.16181941 -409.95217 0 464500 -409.95217 -409.95217 -0.0054197616 -0.022636763 0.0041461928 0.0022312859 -409.95217 0 464600 -409.95217 -409.95217 0.00014091056 3.4254988e-05 0.00043581291 -4.7336222e-05 -409.95217 0 464700 -409.95217 -409.95217 1.2469501e-07 -7.6301874e-07 -1.1803543e-06 2.3174581e-06 -409.95217 0 464703 -409.95217 -409.95217 1.612312e-06 -1.5940969e-05 1.159199e-05 9.1859141e-06 -409.95217 0 Loop time of 1.10586 on 1 procs for 696 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 = -409.951112277 -409.952173322 -409.952173322 Force two-norm initial, final = 0.407181 2.04418e-08 Force max component initial, final = 0.381933 1.36547e-08 Final line search alpha, max atom move = 1 1.36547e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9335 | 0.9335 | 0.9335 | 0.0 | 84.41 Neigh | 0.0339 | 0.0339 | 0.0339 | 0.0 | 3.07 Comm | 0.042414 | 0.042414 | 0.042414 | 0.0 | 3.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.09525 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 464703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464703 -409.99787 -409.99787 -199.25469 63.806756 -61.702939 -599.86789 -409.99787 0 464800 -409.99966 -409.99966 -0.37452622 -0.40054136 -0.87722912 0.15419183 -409.99966 0 464900 -409.99966 -409.99966 0.27917849 0.36909378 0.14828324 0.32015846 -409.99966 0 464949 -409.99966 -409.99966 -0.038846136 0.080676721 -0.040919669 -0.15629546 -409.99966 0 Loop time of 0.419904 on 1 procs for 246 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 = -409.99786651 -409.999658433 -409.999658433 Force two-norm initial, final = 0.545879 0.000161783 Force max component initial, final = 0.513852 0.000133894 Final line search alpha, max atom move = 1 0.000133894 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28904 | 0.28904 | 0.28904 | 0.0 | 68.83 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 5.63 Comm | 0.0078866 | 0.0078866 | 0.0078866 | 0.0 | 1.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.06 Other | | 0.09903 | | | 23.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 464949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464949 -410.05474 -410.05474 -220.00202 122.7459 -68.605326 -714.14663 -410.05474 0 465000 -410.05716 -410.05716 -28.395791 -25.214786 -33.935319 -26.037268 -410.05716 0 465100 -410.05722 -410.05722 -0.012483182 -0.068200423 -0.1030451 0.13379597 -410.05722 0 465200 -410.05722 -410.05722 -0.020948466 -0.042509123 -0.07424077 0.053904495 -410.05722 0 465300 -410.05722 -410.05722 0.0039792022 0.0079074987 0.0087715104 -0.0047414025 -410.05722 0 465400 -410.05722 -410.05722 7.2090157e-09 6.2759583e-07 7.1977195e-07 -1.3257407e-06 -410.05722 0 465500 -410.05722 -410.05722 8.7444821e-09 8.7522205e-08 -7.2155879e-08 1.0867121e-08 -410.05722 0 465512 -410.05722 -410.05722 -1.2669986e-08 -1.3690992e-08 -1.6952894e-08 -7.3660739e-09 -410.05722 0 Loop time of 0.551967 on 1 procs for 563 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 = -410.054741516 -410.057224189 -410.057224189 Force two-norm initial, final = 0.653222 2.06633e-11 Force max component initial, final = 0.61163 1.45165e-11 Final line search alpha, max atom move = 1 1.45165e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44043 | 0.44043 | 0.44043 | 0.0 | 79.79 Neigh | 0.052417 | 0.052417 | 0.052417 | 0.0 | 9.50 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.78 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.04313 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 60 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 : 465512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465512 -410.11939 -410.11939 -225.77382 175.73737 -71.564981 -781.49385 -410.11939 0 465600 -410.12234 -410.12234 7.2695117 22.133823 5.0715134 -5.396801 -410.12234 0 465700 -410.12237 -410.12237 1.1083257 0.18634807 -1.8856209 5.0242498 -410.12237 0 465800 -410.12237 -410.12237 0.21611301 -0.15339062 1.0883837 -0.286654 -410.12237 0 465900 -410.12237 -410.12237 -0.022720851 -0.060319806 -0.010841027 0.0029982786 -410.12237 0 466000 -410.12237 -410.12237 1.6346971e-05 0.00024673248 0.0006429024 -0.00084059397 -410.12237 0 466100 -410.12237 -410.12237 1.2623457e-07 -1.5110855e-06 -1.0015407e-06 2.8913299e-06 -410.12237 0 466200 -410.12237 -410.12237 3.6859791e-10 1.3891472e-08 -3.3829137e-08 2.1043458e-08 -410.12237 0 466205 -410.12237 -410.12237 -1.735532e-08 -1.8314631e-08 2.0215172e-08 -5.3966502e-08 -410.12237 0 Loop time of 0.798876 on 1 procs for 693 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 = -410.119385284 -410.12237251 -410.12237251 Force two-norm initial, final = 0.720875 5.19424e-11 Force max component initial, final = 0.669174 4.62174e-11 Final line search alpha, max atom move = 1 4.62174e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65615 | 0.65615 | 0.65615 | 0.0 | 82.13 Neigh | 0.065833 | 0.065833 | 0.065833 | 0.0 | 8.24 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 2.51 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.05603 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 466205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466205 -410.18782 -410.18782 -221.31233 209.15346 -71.372144 -801.7183 -410.18782 0 466300 -410.19099 -410.19099 -12.762833 -17.328914 3.0496139 -24.009199 -410.19099 0 466400 -410.191 -410.191 0.91782319 0.41246751 1.1315369 1.2094652 -410.191 0 466500 -410.191 -410.191 0.71626877 0.87041993 0.24779225 1.0305941 -410.191 0 466600 -410.191 -410.191 0.3282112 0.11106845 0.46891878 0.40464637 -410.191 0 466698 -410.191 -410.191 -0.10219459 -0.14363511 -0.03657508 -0.12637358 -410.191 0 Loop time of 0.706533 on 1 procs for 493 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 = -410.187819108 -410.191001623 -410.191001623 Force two-norm initial, final = 0.744984 0.000168485 Force max component initial, final = 0.686351 0.000122915 Final line search alpha, max atom move = 1 0.000122915 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59787 | 0.59787 | 0.59787 | 0.0 | 84.62 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 3.46 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 4.19 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.07 Other | | 0.05407 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 58 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 : 466698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466698 -410.25463 -410.25463 -204.21633 224.31056 -66.238922 -770.72063 -410.25463 0 466700 -410.25484 -410.25484 -79.269782 -129.18195 -131.16114 22.533746 -410.25484 0 466800 -410.25758 -410.25758 5.8178162 4.2821133 5.6563085 7.5150267 -410.25758 0 466900 -410.25758 -410.25758 -0.86955786 -2.1682976 -0.30798574 -0.13239019 -410.25758 0 467000 -410.25759 -410.25759 -1.4819359 -0.94256143 -1.4767006 -2.0265458 -410.25759 0 467100 -410.25759 -410.25759 0.11549521 0.062370787 0.13835031 0.14576452 -410.25759 0 467200 -410.25759 -410.25759 0.0039018707 -0.029823634 0.016496417 0.025032829 -410.25759 0 467267 -410.25759 -410.25759 0.0031087765 0.0030778336 0.0029048669 0.0033436288 -410.25759 0 Loop time of 0.447845 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 = -410.254630643 -410.257585599 -410.257585599 Force two-norm initial, final = 0.720656 4.62595e-06 Force max component initial, final = 0.659685 2.8625e-06 Final line search alpha, max atom move = 1 2.8625e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36937 | 0.36937 | 0.36937 | 0.0 | 82.48 Neigh | 0.018612 | 0.018612 | 0.018612 | 0.0 | 4.16 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.38 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.12 Other | | 0.04404 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 42 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 : 467267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467267 -410.31324 -410.31324 -171.88028 216.73859 -56.486832 -675.89258 -410.31324 0 467300 -410.31534 -410.31534 -28.875364 38.173705 -74.228187 -50.57161 -410.31534 0 467400 -410.31549 -410.31549 0.29246107 0.95078324 -0.2867612 0.21336117 -410.31549 0 467500 -410.31549 -410.31549 1.8523329 3.1785889 -0.0036085203 2.3820182 -410.31549 0 467600 -410.31549 -410.31549 0.75487674 0.30730892 -0.071160663 2.028482 -410.31549 0 467700 -410.31549 -410.31549 0.12743523 0.37664696 0.22079919 -0.21514047 -410.31549 0 467800 -410.31549 -410.31549 0.0077803063 -0.027554194 0.019857862 0.031037251 -410.31549 0 467900 -410.31549 -410.31549 0.0018888306 0.0032996463 -0.00054727974 0.0029141253 -410.31549 0 468000 -410.31549 -410.31549 0.0011247195 0.00031812418 0.001543208 0.0015128265 -410.31549 0 468024 -410.31549 -410.31549 1.0316716e-05 4.8946671e-05 4.8685367e-05 -6.6681889e-05 -410.31549 0 Loop time of 1.16576 on 1 procs for 757 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 = -410.313238274 -410.315491374 -410.315491374 Force two-norm initial, final = 0.635808 1.36784e-07 Force max component initial, final = 0.578416 5.70764e-08 Final line search alpha, max atom move = 1 5.70764e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99067 | 0.99067 | 0.99067 | 0.0 | 84.98 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 2.51 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 1.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.1237 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 70 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 : 468024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468024 -410.35646 -410.35646 -122.2136 181.05548 -44.421888 -503.2744 -410.35646 0 468100 -410.35765 -410.35765 -7.207164 -22.901313 22.214601 -20.93478 -410.35765 0 468200 -410.35768 -410.35768 3.3076517 6.9276316 -0.44572735 3.4410507 -410.35768 0 468300 -410.35768 -410.35768 0.63051996 -0.77683649 3.3083478 -0.63995139 -410.35768 0 468400 -410.35768 -410.35768 -0.070107818 0.30740599 -1.8287741 1.3110447 -410.35768 0 468500 -410.35768 -410.35768 0.03796804 0.10340426 0.02756363 -0.017063769 -410.35768 0 468600 -410.35768 -410.35768 -0.0013617712 -0.0088751689 -0.0067389496 0.011528805 -410.35768 0 468700 -410.35768 -410.35768 -8.0581045e-05 2.4420537e-05 -0.00011548123 -0.00015068244 -410.35768 0 468707 -410.35768 -410.35768 -5.6526522e-05 8.9042124e-06 -0.0002042834 2.5799617e-05 -410.35768 0 Loop time of 0.709844 on 1 procs for 683 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 = -410.356457727 -410.357681194 -410.357681194 Force two-norm initial, final = 0.477856 1.76818e-07 Force max component initial, final = 0.430629 1.74786e-07 Final line search alpha, max atom move = 1 1.74786e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53675 | 0.53675 | 0.53675 | 0.0 | 75.62 Neigh | 0.10286 | 0.10286 | 0.10286 | 0.0 | 14.49 Comm | 0.019245 | 0.019245 | 0.019245 | 0.0 | 2.71 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05022 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 468707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468707 -410.37783 -410.37783 -56.569724 116.75042 -32.663395 -253.7962 -410.37783 0 468800 -410.37813 -410.37813 -1.0993583 7.5663181 5.1201475 -15.984541 -410.37813 0 468900 -410.37814 -410.37814 -0.50027103 -6.4035084 1.72704 3.1756553 -410.37814 0 469000 -410.37814 -410.37814 0.25224575 0.004402983 0.67728132 0.075052949 -410.37814 0 469100 -410.37814 -410.37814 -3.0527934e-05 -6.6129966e-05 -9.1979377e-05 6.652554e-05 -410.37814 0 469200 -410.37814 -410.37814 1.9126661e-09 1.4473045e-08 -7.1299077e-09 -1.605139e-09 -410.37814 0 469298 -410.37814 -410.37814 1.1242775e-08 1.6922039e-08 9.0791624e-09 7.727125e-09 -410.37814 0 Loop time of 0.471127 on 1 procs for 591 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 = -410.377827347 -410.378137911 -410.378137911 Force two-norm initial, final = 0.249219 1.87342e-11 Force max component initial, final = 0.217139 1.44754e-11 Final line search alpha, max atom move = 1 1.44754e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37698 | 0.37698 | 0.37698 | 0.0 | 80.02 Neigh | 0.030963 | 0.030963 | 0.030963 | 0.0 | 6.57 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 3.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.04571 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 80 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 : 469298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469298 -410.37356 -410.37356 19.078458 32.024836 -21.189048 46.399587 -410.37356 0 469300 -410.37356 -410.37356 8.5630783 3.0359038 41.386137 -18.732805 -410.37356 0 469400 -410.37362 -410.37362 3.8130443 4.4696525 3.9836349 2.9858455 -410.37362 0 469500 -410.37362 -410.37362 1.3252191 1.2819754 1.1443508 1.549331 -410.37362 0 469600 -410.37362 -410.37362 1.3652971 2.0197754 0.38738106 1.6887349 -410.37362 0 469700 -410.37362 -410.37362 0.29890141 0.53965994 0.54648257 -0.18943829 -410.37362 0 469800 -410.37362 -410.37362 0.032889828 -0.20441726 0.54839066 -0.24530392 -410.37362 0 469900 -410.37362 -410.37362 0.041577665 -0.059436852 -0.010018961 0.19418881 -410.37362 0 470000 -410.37362 -410.37362 -0.12935375 -0.19030945 -0.096779113 -0.10097267 -410.37362 0 470100 -410.37362 -410.37362 0.0093295878 0.0018714658 0.024588463 0.0015288343 -410.37362 0 470200 -410.37362 -410.37362 0.0001514663 0.00033624922 0.00060749275 -0.00048934306 -410.37362 0 470300 -410.37362 -410.37362 0.00028219144 0.00053880172 -0.00023302658 0.00054079918 -410.37362 0 470400 -410.37362 -410.37362 -3.6067006e-06 -1.5677233e-05 1.3663311e-05 -8.8061801e-06 -410.37362 0 470500 -410.37362 -410.37362 1.1086609e-08 1.7414471e-08 -4.1717638e-08 5.7562993e-08 -410.37362 0 470537 -410.37362 -410.37362 -1.9834635e-09 -6.4665094e-09 -5.9506135e-09 6.4667325e-09 -410.37362 0 Loop time of 1.57982 on 1 procs for 1239 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 = -410.373556205 -410.373618616 -410.373618616 Force two-norm initial, final = 0.0612958 1.03986e-11 Force max component initial, final = 0.0396961 5.53243e-12 Final line search alpha, max atom move = 1 5.53243e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 87.56 Neigh | 0.0058062 | 0.0058062 | 0.0058062 | 0.0 | 0.37 Comm | 0.045894 | 0.045894 | 0.045894 | 0.0 | 2.90 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.08 Other | | 0.1432 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 470537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470537 -410.34398 -410.34398 92.90806 -60.950252 -9.253143 348.92758 -410.34398 0 470600 -410.34466 -410.34466 -19.809023 -14.393666 -15.33373 -29.699672 -410.34466 0 470700 -410.34467 -410.34467 -1.0474767 -1.9001195 0.71800276 -1.9603133 -410.34467 0 470800 -410.34467 -410.34467 0.36429999 0.38905779 0.88605377 -0.1822116 -410.34467 0 470900 -410.34467 -410.34467 0.026541164 -0.66469987 -0.24316981 0.98749317 -410.34467 0 471000 -410.34467 -410.34467 -0.00018661993 0.0038621793 -0.0062924896 0.0018704505 -410.34467 0 471100 -410.34467 -410.34467 -4.6856419e-06 -4.7777419e-05 -9.5727571e-06 4.3293251e-05 -410.34467 0 471200 -410.34467 -410.34467 -3.0952973e-08 2.8175435e-07 -1.320728e-06 9.461147e-07 -410.34467 0 471277 -410.34467 -410.34467 2.7251963e-08 -1.1320464e-07 -7.0007024e-08 2.6496755e-07 -410.34467 0 Loop time of 0.62861 on 1 procs for 740 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 = -410.343976189 -410.344666479 -410.344666479 Force two-norm initial, final = 0.322027 2.58175e-10 Force max component initial, final = 0.298521 2.26668e-10 Final line search alpha, max atom move = 1 2.26668e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52515 | 0.52515 | 0.52515 | 0.0 | 83.54 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 2.38 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.38 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.14 Other | | 0.06622 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 471277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471277 -410.29331 -410.29331 151.1939 -150.2675 3.2108305 600.63837 -410.29331 0 471300 -410.29502 -410.29502 -28.461351 -113.08303 86.042976 -58.343997 -410.29502 0 471400 -410.29515 -410.29515 5.674071 8.6490162 14.015828 -5.6426312 -410.29515 0 471500 -410.29516 -410.29516 0.74485278 -0.42744928 1.600797 1.0612106 -410.29516 0 471600 -410.29516 -410.29516 0.68793788 0.84490321 -0.69185236 1.9107628 -410.29516 0 471700 -410.29516 -410.29516 0.01210918 0.0043735708 0.013328042 0.018625928 -410.29516 0 471723 -410.29516 -410.29516 -0.021075935 -0.053496139 0.012434702 -0.022166369 -410.29516 0 Loop time of 0.574898 on 1 procs for 446 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 = -410.293313789 -410.295156133 -410.295156133 Force two-norm initial, final = 0.559038 5.65952e-05 Force max component initial, final = 0.513908 4.57855e-05 Final line search alpha, max atom move = 1 4.57855e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48563 | 0.48563 | 0.48563 | 0.0 | 84.47 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 4.10 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 2.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.05133 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 52 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 : 471723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471723 -410.22792 -410.22792 189.83981 -220.38842 17.790661 772.11719 -410.22792 0 471800 -410.23084 -410.23084 32.359792 4.3867444 53.421333 39.2713 -410.23084 0 471900 -410.23086 -410.23086 -0.34742172 -0.31652796 1.290229 -2.0159662 -410.23086 0 472000 -410.23086 -410.23086 -0.046044044 0.0060933908 -0.045608569 -0.098616955 -410.23086 0 472100 -410.23086 -410.23086 0.066063187 0.052756146 0.073913487 0.071519929 -410.23086 0 472198 -410.23086 -410.23086 -0.0011526178 -0.0014816114 -0.00051790143 -0.0014583405 -410.23086 0 Loop time of 0.437178 on 1 procs for 475 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 = -410.227922486 -410.230856082 -410.230856082 Force two-norm initial, final = 0.724277 1.8454e-06 Force max component initial, final = 0.660704 1.26832e-06 Final line search alpha, max atom move = 1 1.26832e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 82.44 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 4.94 Comm | 0.013895 | 0.013895 | 0.013895 | 0.0 | 3.18 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04066 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 472198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472198 -410.15452 -410.15452 215.98735 -255.33401 34.206227 869.08982 -410.15452 0 472200 -410.1548 -410.1548 51.505629 127.67961 122.72462 -95.887347 -410.1548 0 472300 -410.15813 -410.15813 -2.1843019 -9.2740672 0.13920632 2.5819551 -410.15813 0 472400 -410.15813 -410.15813 0.076013511 0.091484231 0.18523048 -0.048674179 -410.15813 0 472500 -410.15813 -410.15813 -0.03865188 -0.082589783 -0.019454336 -0.01391152 -410.15813 0 472600 -410.15813 -410.15813 -8.3274905e-05 -0.0028733616 0.0011391015 0.0014844354 -410.15813 0 472700 -410.15813 -410.15813 -3.8983586e-09 3.6016074e-08 -2.2162541e-08 -2.5548609e-08 -410.15813 0 472725 -410.15813 -410.15813 1.7764175e-09 8.5039745e-09 6.1655422e-09 -9.3402644e-09 -410.15813 0 Loop time of 0.762099 on 1 procs for 527 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 = -410.15451964 -410.15813495 -410.15813495 Force two-norm initial, final = 0.817104 1.79685e-11 Force max component initial, final = 0.743793 7.99199e-12 Final line search alpha, max atom move = 1 7.99199e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60907 | 0.60907 | 0.60907 | 0.0 | 79.92 Neigh | 0.050107 | 0.050107 | 0.050107 | 0.0 | 6.57 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.95 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.08736 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 472725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472725 -410.11654 -410.11654 179.33457 47.714889 -34.446842 524.73565 -410.11654 0 472800 -410.11771 -410.11771 2.8916474 1.977784 2.518866 4.1782921 -410.11771 0 472900 -410.11772 -410.11772 -0.48266713 -0.46980853 -0.34007836 -0.63811449 -410.11772 0 473000 -410.11772 -410.11772 -0.02228025 0.19459304 -0.087595876 -0.17383792 -410.11772 0 473100 -410.11772 -410.11772 0.030765822 0.021931667 0.005299486 0.065066313 -410.11772 0 473200 -410.11772 -410.11772 -0.0040138048 0.0062215301 -0.024112687 0.0058497421 -410.11772 0 473264 -410.11772 -410.11772 -4.7443403e-05 -3.8115766e-05 0.00011905665 -0.0002232711 -410.11772 0 Loop time of 0.599355 on 1 procs for 539 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 = -410.116536903 -410.117716844 -410.117716844 Force two-norm initial, final = 0.473625 6.22644e-07 Force max component initial, final = 0.449161 1.91101e-07 Final line search alpha, max atom move = 1 1.91101e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50734 | 0.50734 | 0.50734 | 0.0 | 84.65 Neigh | 0.016819 | 0.016819 | 0.016819 | 0.0 | 2.81 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 5.22 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.04327 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 473264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473264 -410.03544 -410.03544 256.11311 -237.34931 35.575864 970.11277 -410.03544 0 473300 -410.03949 -410.03949 -110.06835 -126.39579 -54.615792 -149.19348 -410.03949 0 473400 -410.03969 -410.03969 17.055107 21.509311 9.6417707 20.01424 -410.03969 0 473500 -410.03969 -410.03969 -0.65956627 -0.33588851 -0.56463082 -1.0781795 -410.03969 0 473600 -410.03969 -410.03969 -0.036835131 -0.12967859 0.034924552 -0.015751359 -410.03969 0 473700 -410.03969 -410.03969 -0.00015837125 -0.0010520184 -0.00030647629 0.0008833809 -410.03969 0 473800 -410.03969 -410.03969 1.6522204e-05 4.426123e-05 1.3690963e-05 -8.3855814e-06 -410.03969 0 473900 -410.03969 -410.03969 -1.6990971e-07 -1.6886542e-07 -1.73855e-07 -1.6700871e-07 -410.03969 0 474000 -410.03969 -410.03969 5.4182133e-08 6.9916146e-08 1.0544307e-08 8.2085946e-08 -410.03969 0 474006 -410.03969 -410.03969 5.7651009e-09 1.5848817e-08 -2.4007315e-10 1.6865588e-09 -410.03969 0 Loop time of 1.22737 on 1 procs for 742 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 = -410.03544234 -410.039692807 -410.039692807 Force two-norm initial, final = 0.89969 1.98772e-11 Force max component initial, final = 0.830511 1.35742e-11 Final line search alpha, max atom move = 1 1.35742e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 86.51 Neigh | 0.059691 | 0.059691 | 0.059691 | 0.0 | 4.86 Comm | 0.045023 | 0.045023 | 0.045023 | 0.0 | 3.67 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.07 Other | | 0.0599 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 474006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474006 -409.96271 -409.96271 267.29378 -194.75597 44.810569 951.82675 -409.96271 0 474100 -409.96662 -409.96662 -3.7987425 -32.421966 10.74051 10.285229 -409.96662 0 474200 -409.96663 -409.96663 0.9170704 1.4691486 0.16633033 1.1157323 -409.96663 0 474300 -409.96663 -409.96663 0.51811373 0.1634924 0.52253918 0.86830962 -409.96663 0 474400 -409.96663 -409.96663 0.057482789 0.068416733 0.047180842 0.056850792 -409.96663 0 474500 -409.96663 -409.96663 0.0014380944 0.0054667372 -0.0057191511 0.004566697 -409.96663 0 474600 -409.96663 -409.96663 0.0071130326 0.0045871594 0.009074281 0.0076776573 -409.96663 0 474700 -409.96663 -409.96663 4.8324527e-05 0.00050103655 -0.00027311082 -8.2952148e-05 -409.96663 0 474789 -409.96663 -409.96663 2.3862439e-09 2.135406e-08 1.5132991e-08 -2.9328319e-08 -409.96663 0 Loop time of 1.05063 on 1 procs for 783 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 = -409.962709259 -409.966626285 -409.966626285 Force two-norm initial, final = 0.87386 5.37523e-11 Force max component initial, final = 0.815029 2.51092e-11 Final line search alpha, max atom move = 1 2.51092e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 76.97 Neigh | 0.054183 | 0.054183 | 0.054183 | 0.0 | 5.16 Comm | 0.07952 | 0.07952 | 0.07952 | 0.0 | 7.57 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.08 Other | | 0.1073 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 474789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474789 -409.89922 -409.89922 265.05168 -134.22191 45.833603 883.54334 -409.89922 0 474800 -409.90192 -409.90192 6.2078154 -28.901215 4.8896224 42.635039 -409.90192 0 474900 -409.90247 -409.90247 3.9110854 2.7843005 7.9792235 0.96973214 -409.90247 0 475000 -409.90248 -409.90248 0.76686695 0.87787121 0.64189455 0.78083508 -409.90248 0 475100 -409.90248 -409.90248 0.60515655 0.2881626 0.91585338 0.61145368 -409.90248 0 475200 -409.90248 -409.90248 0.0047877073 -0.11604802 0.1012589 0.029152238 -409.90248 0 475300 -409.90248 -409.90248 -0.00075249541 -0.00070325494 -0.00076789914 -0.00078633216 -409.90248 0 475400 -409.90248 -409.90248 1.5618005e-06 -2.1287847e-06 8.1407636e-06 -1.3265775e-06 -409.90248 0 475426 -409.90248 -409.90248 6.2613553e-06 5.2329989e-06 5.6780505e-06 7.8730164e-06 -409.90248 0 Loop time of 0.700995 on 1 procs for 637 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 = -409.899223725 -409.902478024 -409.902478024 Force two-norm initial, final = 0.80259 9.70221e-09 Force max component initial, final = 0.756733 6.74222e-09 Final line search alpha, max atom move = 1 6.74222e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 83.07 Neigh | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.60 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 2.51 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.0751 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 58 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 : 475426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475426 -409.84702 -409.84702 242.76682 -77.675458 38.274026 767.70189 -409.84702 0 475500 -409.84938 -409.84938 21.968552 -1.0626543 21.401524 45.566785 -409.84938 0 475600 -409.84941 -409.84941 0.36868939 1.3077201 -0.4490791 0.24742715 -409.84941 0 475700 -409.84941 -409.84941 -0.0043033679 -0.0059676799 -0.0073321457 0.00038972198 -409.84941 0 475800 -409.84941 -409.84941 -6.822796e-05 -6.6533423e-05 -7.1447056e-05 -6.67034e-05 -409.84941 0 475806 -409.84941 -409.84941 -1.2360774e-07 -3.2623235e-08 -2.4801999e-07 -9.0179994e-08 -409.84941 0 Loop time of 0.502977 on 1 procs for 380 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 = -409.847015302 -409.849414496 -409.849414496 Force two-norm initial, final = 0.691952 6.18201e-09 Force max component initial, final = 0.65767 1.79974e-09 Final line search alpha, max atom move = 1 1.79974e-09 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4244 | 0.4244 | 0.4244 | 0.0 | 84.38 Neigh | 0.031153 | 0.031153 | 0.031153 | 0.0 | 6.19 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 2.50 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.03434 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 475806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475806 -409.80651 -409.80651 199.28146 -45.479311 24.872964 618.45074 -409.80651 0 475900 -409.80804 -409.80804 -0.36152609 -2.340443 -1.5203928 2.7762576 -409.80804 0 476000 -409.80804 -409.80804 0.33402035 1.2596401 -0.70859654 0.45101752 -409.80804 0 476100 -409.80804 -409.80804 0.77717088 -0.43313067 1.5877195 1.1769238 -409.80804 0 476200 -409.80804 -409.80804 0.0050650256 -0.028322929 -0.040624764 0.084142769 -409.80804 0 476300 -409.80804 -409.80804 -0.00019723326 -0.00016592492 -0.0001676041 -0.00025817077 -409.80804 0 476329 -409.80804 -409.80804 2.0585409e-05 2.1149335e-05 5.0049375e-06 3.5601955e-05 -409.80804 0 Loop time of 0.808203 on 1 procs for 523 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 = -409.806513834 -409.808041683 -409.808041683 Force two-norm initial, final = 0.555001 3.7065e-08 Force max component initial, final = 0.529925 3.05039e-08 Final line search alpha, max atom move = 1 3.05039e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62189 | 0.62189 | 0.62189 | 0.0 | 76.95 Neigh | 0.037964 | 0.037964 | 0.037964 | 0.0 | 4.70 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 3.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.07 Other | | 0.121 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 52 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 : 476329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476329 -409.77757 -409.77757 143.16439 -35.854823 11.324372 454.02363 -409.77757 0 476400 -409.77836 -409.77836 -9.4752292 -6.7253968 -7.4285182 -14.271773 -409.77836 0 476500 -409.77837 -409.77837 0.23697215 -0.13638799 0.84380395 0.0035004938 -409.77837 0 476600 -409.77837 -409.77837 0.47404523 0.88290094 -0.4161303 0.95536506 -409.77837 0 476700 -409.77837 -409.77837 0.032516199 0.013009839 0.0033114471 0.081227312 -409.77837 0 476800 -409.77837 -409.77837 -0.031245664 -0.087782899 0.10530473 -0.11125883 -409.77837 0 476900 -409.77837 -409.77837 -0.0016175672 0.0023856303 -0.0062355397 -0.0010027921 -409.77837 0 477000 -409.77837 -409.77837 0.010581203 0.0015780641 0.020053949 0.010111597 -409.77837 0 477100 -409.77837 -409.77837 0.00019475092 0.00024792139 0.00013513529 0.00020119609 -409.77837 0 477200 -409.77837 -409.77837 8.9860667e-09 8.7521561e-08 -3.5865127e-08 -2.4698233e-08 -409.77837 0 477242 -409.77837 -409.77837 -1.5125176e-08 -4.0450692e-08 6.6943557e-09 -1.1619192e-08 -409.77837 0 Loop time of 1.08713 on 1 procs for 913 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 = -409.777572007 -409.778370487 -409.778370487 Force two-norm initial, final = 0.406334 4.74527e-11 Force max component initial, final = 0.389104 3.46725e-11 Final line search alpha, max atom move = 1 3.46725e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93933 | 0.93933 | 0.93933 | 0.0 | 86.40 Neigh | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.06 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 2.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.09 Other | | 0.09936 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 477242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477242 -409.76059 -409.76059 88.803173 -24.94448 3.8459973 287.508 -409.76059 0 477300 -409.76088 -409.76088 -11.77155 -9.4121094 -16.794205 -9.1083343 -409.76088 0 477400 -409.76088 -409.76088 0.25001573 -0.47962862 0.33288491 0.89679089 -409.76088 0 477500 -409.76088 -409.76088 -0.034696773 -0.16053278 0.056300392 0.00014207037 -409.76088 0 477600 -409.76088 -409.76088 -0.026409835 -0.027848172 -0.026347335 -0.025033999 -409.76088 0 477664 -409.76088 -409.76088 0.00052743716 -0.00030626888 0.0013834447 0.00050513562 -409.76088 0 Loop time of 0.633164 on 1 procs for 422 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 = -409.760586897 -409.760884998 -409.760884998 Force two-norm initial, final = 0.256106 1.59162e-06 Force max component initial, final = 0.24643 1.1859e-06 Final line search alpha, max atom move = 1 1.1859e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52744 | 0.52744 | 0.52744 | 0.0 | 83.30 Neigh | 0.031573 | 0.031573 | 0.031573 | 0.0 | 4.99 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 1.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.07 Other | | 0.06248 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 477664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477664 -409.7564 -409.7564 45.592779 8.9033009 2.993043 124.88199 -409.7564 0 477700 -409.75644 -409.75644 -1.6695523 0.090623677 -2.6697414 -2.4295392 -409.75644 0 477800 -409.75645 -409.75645 -1.7043767 -1.5680773 -1.6682616 -1.876791 -409.75645 0 477900 -409.75645 -409.75645 -2.4134801 -3.0699401 -1.4221354 -2.7483648 -409.75645 0 478000 -409.75645 -409.75645 -0.59295953 0.14952879 -0.94568053 -0.98272685 -409.75645 0 478100 -409.75645 -409.75645 -0.32088761 -0.1440354 -0.55247978 -0.26614764 -409.75645 0 478200 -409.75645 -409.75645 -0.15004805 -0.090455258 -0.52142042 0.16173153 -409.75645 0 478239 -409.75645 -409.75645 0.013747647 -0.030919842 0.0082896736 0.06387311 -409.75645 0 Loop time of 0.43521 on 1 procs for 575 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 = -409.756399832 -409.756447106 -409.756447106 Force two-norm initial, final = 0.109931 6.24892e-05 Force max component initial, final = 0.107048 5.47511e-05 Final line search alpha, max atom move = 1 5.47511e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37298 | 0.37298 | 0.37298 | 0.0 | 85.70 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 1.02 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 3.27 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.13 Other | | 0.04292 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 478239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478239 -409.76515 -409.76515 4.7049842 48.818509 3.7381644 -38.441721 -409.76515 0 478300 -409.76518 -409.76518 -1.6970592 -1.4157192 -3.6576877 -0.017770613 -409.76518 0 478400 -409.76518 -409.76518 0.16778264 0.6948582 -0.8680415 0.67653122 -409.76518 0 478500 -409.76518 -409.76518 0.52844674 0.25192333 0.19082543 1.1425914 -409.76518 0 478600 -409.76518 -409.76518 0.093879526 0.073321973 0.083058133 0.12525847 -409.76518 0 478700 -409.76518 -409.76518 -0.017809668 -0.015568359 -0.013447776 -0.024412868 -409.76518 0 478800 -409.76518 -409.76518 0.00014336513 0.00018443639 0.00021905357 2.660542e-05 -409.76518 0 478900 -409.76518 -409.76518 -1.896665e-07 6.6104593e-08 -1.6261186e-06 9.9101445e-07 -409.76518 0 479000 -409.76518 -409.76518 3.976722e-07 3.7545994e-07 3.1612246e-07 5.0143419e-07 -409.76518 0 479077 -409.76518 -409.76518 5.5147283e-09 4.9361989e-09 4.8066289e-09 6.8013571e-09 -409.76518 0 Loop time of 0.674817 on 1 procs for 838 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 = -409.765148593 -409.765184816 -409.765184816 Force two-norm initial, final = 0.0600923 1.13213e-11 Force max component initial, final = 0.0418486 5.83041e-12 Final line search alpha, max atom move = 1 5.83041e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57898 | 0.57898 | 0.57898 | 0.0 | 85.80 Neigh | 0.0045478 | 0.0045478 | 0.0045478 | 0.0 | 0.67 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.13 Other | | 0.06868 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 12 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 : 479077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479077 -409.78583 -409.78583 -49.989699 62.063176 0.20063007 -212.2329 -409.78583 0 479100 -409.78609 -409.78609 -5.7777084 -16.548046 16.252375 -17.037454 -409.78609 0 479200 -409.7861 -409.7861 3.7621875 0.4088699 5.3647816 5.512911 -409.7861 0 479300 -409.78611 -409.78611 2.7904733 2.8098343 5.1121059 0.44947979 -409.78611 0 479400 -409.78611 -409.78611 1.264921 2.196947 1.9172705 -0.31945455 -409.78611 0 479500 -409.78611 -409.78611 -0.00043540148 -0.025573198 -0.019777853 0.044044847 -409.78611 0 479600 -409.78611 -409.78611 0.0016482425 -0.0092315825 -0.019062114 0.033238424 -409.78611 0 479649 -409.78611 -409.78611 0.021572524 0.031691482 0.013877861 0.019148229 -409.78611 0 Loop time of 0.815035 on 1 procs for 572 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 = -409.785832377 -409.786107851 -409.786107851 Force two-norm initial, final = 0.202077 3.39597e-05 Force max component initial, final = 0.181932 2.71643e-05 Final line search alpha, max atom move = 1 2.71643e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69818 | 0.69818 | 0.69818 | 0.0 | 85.66 Neigh | 0.011561 | 0.011561 | 0.011561 | 0.0 | 1.42 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 1.90 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.08 Other | | 0.08899 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 25 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 : 479649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479649 -409.81734 -409.81734 -118.39341 53.260221 -10.42886 -398.0116 -409.81734 0 479700 -409.81812 -409.81812 2.5768121 4.7557413 2.6001554 0.37453952 -409.81812 0 479800 -409.81813 -409.81813 -1.6755532 -0.1179626 -2.9607281 -1.9479689 -409.81813 0 479900 -409.81813 -409.81813 -1.8251313 -0.50362271 -2.4238945 -2.5478766 -409.81813 0 480000 -409.81813 -409.81813 -1.3546536 -0.79224985 -1.6326529 -1.6390579 -409.81813 0 480100 -409.81813 -409.81813 -0.80188448 -1.7304433 -0.042372648 -0.63283753 -409.81813 0 480200 -409.81813 -409.81813 -0.063554615 -0.1399575 -0.066875228 0.016168882 -409.81813 0 480300 -409.81813 -409.81813 -0.04263597 0.013285909 -0.090053474 -0.051140344 -409.81813 0 480400 -409.81813 -409.81813 0.0099497136 0.021116553 -0.050007439 0.058740027 -409.81813 0 480500 -409.81813 -409.81813 3.4640882e-06 6.8855966e-05 -2.5178122e-05 -3.328558e-05 -409.81813 0 480600 -409.81813 -409.81813 3.6433609e-07 1.6101717e-06 2.014082e-07 -7.185716e-07 -409.81813 0 480672 -409.81813 -409.81813 2.5589001e-10 -6.2521777e-10 -2.1234865e-10 1.6052365e-09 -409.81813 0 Loop time of 0.893674 on 1 procs for 1023 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 = -409.817336637 -409.818130566 -409.818130566 Force two-norm initial, final = 0.362675 6.09639e-12 Force max component initial, final = 0.341168 1.37604e-12 Final line search alpha, max atom move = 1 1.37604e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75925 | 0.75925 | 0.75925 | 0.0 | 84.96 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 1.38 Comm | 0.028858 | 0.028858 | 0.028858 | 0.0 | 3.23 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.13 Other | | 0.09185 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 480672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480672 -409.85961 -409.85961 -187.35656 49.731966 -25.465339 -586.3363 -409.85961 0 480700 -409.86109 -409.86109 99.85251 140.8778 86.50065 72.179076 -409.86109 0 480800 -409.86119 -409.86119 -1.1814241 -0.44430074 0.82061314 -3.9205846 -409.86119 0 480900 -409.86119 -409.86119 -0.21558667 -0.69094507 -0.4702761 0.51446116 -409.86119 0 481000 -409.86119 -409.86119 0.0084965424 -0.016200345 -0.010174828 0.0518648 -409.86119 0 481100 -409.86119 -409.86119 0.0001268334 0.00084032697 9.434588e-05 -0.00055417266 -409.86119 0 481200 -409.86119 -409.86119 6.1061132e-08 -1.0200247e-06 -1.3801513e-07 1.3412232e-06 -409.86119 0 481300 -409.86119 -409.86119 7.7252029e-09 -2.5885021e-09 8.4953407e-09 1.726877e-08 -409.86119 0 481327 -409.86119 -409.86119 -2.4052635e-09 -2.1246672e-09 -2.6363982e-09 -2.4547251e-09 -409.86119 0 Loop time of 0.779287 on 1 procs for 655 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 = -409.859606453 -409.861191737 -409.861191737 Force two-norm initial, final = 0.528415 4.52597e-12 Force max component initial, final = 0.502538 2.25918e-12 Final line search alpha, max atom move = 1 2.25918e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61926 | 0.61926 | 0.61926 | 0.0 | 79.47 Neigh | 0.035521 | 0.035521 | 0.035521 | 0.0 | 4.56 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 2.60 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.1034 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 481327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481327 -409.91326 -409.91326 -240.75499 70.052363 -38.065102 -754.25222 -409.91326 0 481400 -409.91575 -409.91575 4.8517824 21.166395 -10.187974 3.5769254 -409.91575 0 481500 -409.91579 -409.91579 2.3180118 1.2693173 3.3328031 2.3519149 -409.91579 0 481600 -409.91579 -409.91579 -0.19701382 -0.15093981 -0.33976453 -0.10033713 -409.91579 0 481700 -409.91579 -409.91579 0.00073200395 0.0017401164 -0.010725453 0.011181349 -409.91579 0 481800 -409.91579 -409.91579 -0.00068721835 -0.00055962229 -0.00023921307 -0.0012628197 -409.91579 0 481900 -409.91579 -409.91579 -1.8275584e-06 -2.8218005e-06 7.5561527e-06 -1.0217027e-05 -409.91579 0 482000 -409.91579 -409.91579 8.368248e-08 2.4274989e-07 1.5147023e-07 -1.4317268e-07 -409.91579 0 482072 -409.91579 -409.91579 -6.9264735e-09 2.9040173e-08 -2.6605283e-08 -2.3214311e-08 -409.91579 0 Loop time of 1.21373 on 1 procs for 745 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 = -409.913259902 -409.915794994 -409.915794994 Force two-norm initial, final = 0.678259 4.25482e-11 Force max component initial, final = 0.646341 2.48776e-11 Final line search alpha, max atom move = 1 2.48776e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 83.33 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 2.87 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 2.15 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1405 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 482072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482072 -409.97813 -409.97813 -269.40953 111.81389 -43.450091 -876.5924 -409.97813 0 482100 -409.98128 -409.98128 -31.305353 -32.175985 -77.358988 15.618912 -409.98128 0 482200 -409.98156 -409.98156 0.19324173 -0.55102469 0.41412641 0.71662349 -409.98156 0 482300 -409.98156 -409.98156 1.0194434 0.70323951 1.9005631 0.45452744 -409.98156 0 482400 -409.98156 -409.98156 0.18046659 0.26984996 0.2373364 0.034213408 -409.98156 0 482500 -409.98156 -409.98156 0.03399244 0.046271072 0.035678624 0.020027624 -409.98156 0 482600 -409.98156 -409.98156 -2.5303676e-06 -1.4585285e-05 3.2054273e-05 -2.5060091e-05 -409.98156 0 482700 -409.98156 -409.98156 -1.7633133e-07 -3.520389e-06 9.8361575e-07 2.0077792e-06 -409.98156 0 482770 -409.98156 -409.98156 6.3475229e-10 1.2717783e-07 1.706171e-08 -1.4233529e-07 -409.98156 0 Loop time of 0.792912 on 1 procs for 698 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 = -409.97813028 -409.981556867 -409.981556867 Force two-norm initial, final = 0.790512 1.6579e-10 Force max component initial, final = 0.751007 1.2196e-10 Final line search alpha, max atom move = 1 1.2196e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65474 | 0.65474 | 0.65474 | 0.0 | 82.57 Neigh | 0.045158 | 0.045158 | 0.045158 | 0.0 | 5.70 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 2.69 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.07085 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 482770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482770 -410.05218 -410.05218 -275.08263 157.23246 -40.376904 -942.10344 -410.05218 0 482800 -410.05599 -410.05599 -90.291408 -128.0258 49.515862 -192.36429 -410.05599 0 482900 -410.05623 -410.05623 -5.147274 -30.349474 -19.684706 34.592358 -410.05623 0 483000 -410.05624 -410.05624 0.19811829 -0.26424433 0.084340646 0.77425856 -410.05624 0 483100 -410.05624 -410.05624 0.11784894 0.3845309 -0.0082256788 -0.022758415 -410.05624 0 483153 -410.05624 -410.05624 0.0028865554 -0.011182199 0.018453432 0.0013884329 -410.05624 0 Loop time of 0.421771 on 1 procs for 383 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 = -410.052183199 -410.056240137 -410.056240137 Force two-norm initial, final = 0.854701 1.9712e-05 Force max component initial, final = 0.806929 1.58019e-05 Final line search alpha, max atom move = 1 1.58019e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 79.65 Neigh | 0.036686 | 0.036686 | 0.036686 | 0.0 | 8.70 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 4.73 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.02874 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 483153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483153 -410.13142 -410.13142 -264.53239 191.3628 -31.780812 -953.17917 -410.13142 0 483200 -410.1355 -410.1355 -3.1825361 -52.786526 27.112561 16.126356 -410.1355 0 483300 -410.13572 -410.13572 0.98802243 -0.84530649 -5.72038 9.5297538 -410.13572 0 483400 -410.13572 -410.13572 0.5433947 0.28442832 -0.53176559 1.8775214 -410.13572 0 483500 -410.13572 -410.13572 0.0089343657 0.28080466 0.76819239 -1.022194 -410.13572 0 483600 -410.13572 -410.13572 0.0015898507 -0.058023682 0.076815637 -0.014022402 -410.13572 0 483700 -410.13572 -410.13572 3.3827269e-05 0.00015701158 0.00036203967 -0.00041756944 -410.13572 0 483800 -410.13572 -410.13572 9.4200605e-06 6.4513697e-05 9.5945833e-06 -4.5848098e-05 -410.13572 0 483900 -410.13572 -410.13572 3.946614e-08 2.4340722e-08 1.9268115e-09 9.2130888e-08 -410.13572 0 483990 -410.13572 -410.13572 4.5617646e-09 6.1358887e-09 4.7199568e-09 2.8294485e-09 -410.13572 0 Loop time of 1.17462 on 1 procs for 837 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 = -410.131418917 -410.135723832 -410.135723832 Force two-norm initial, final = 0.870717 7.38555e-12 Force max component initial, final = 0.816211 5.25175e-12 Final line search alpha, max atom move = 1 5.25175e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9347 | 0.9347 | 0.9347 | 0.0 | 79.58 Neigh | 0.097138 | 0.097138 | 0.097138 | 0.0 | 8.27 Comm | 0.078992 | 0.078992 | 0.078992 | 0.0 | 6.72 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.07 Other | | 0.06281 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 98 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 : 483990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483990 -410.21042 -410.21042 -247.63992 197.72467 -23.942974 -916.70146 -410.21042 0 484000 -410.2138 -410.2138 27.990288 43.060425 312.94291 -272.03247 -410.2138 0 484100 -410.21453 -410.21453 -5.9011483 -15.024591 -3.3846008 0.70574716 -410.21453 0 484200 -410.21453 -410.21453 1.3255672 0.6751854 1.8345942 1.466922 -410.21453 0 484300 -410.21453 -410.21453 0.081859361 0.010566326 0.24282471 -0.0078129546 -410.21453 0 484400 -410.21453 -410.21453 0.0038806968 -0.011474486 -8.5703475e-05 0.02320228 -410.21453 0 484500 -410.21453 -410.21453 1.215353e-05 0.00078751364 4.798104e-05 -0.00079903409 -410.21453 0 484600 -410.21453 -410.21453 3.7846832e-06 4.6746048e-06 -1.0436344e-05 1.7115789e-05 -410.21453 0 484700 -410.21453 -410.21453 9.6357587e-08 -4.802599e-09 1.5441984e-07 1.3945552e-07 -410.21453 0 484800 -410.21453 -410.21453 2.6185621e-08 6.6400145e-08 -2.496318e-08 3.71199e-08 -410.21453 0 484853 -410.21453 -410.21453 -1.0963478e-08 -1.8594915e-08 -1.1748761e-08 -2.5467587e-09 -410.21453 0 Loop time of 0.682151 on 1 procs for 863 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 = -410.210420142 -410.214533986 -410.214533986 Force two-norm initial, final = 0.840584 1.99796e-11 Force max component initial, final = 0.784791 1.59117e-11 Final line search alpha, max atom move = 1 1.59117e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56573 | 0.56573 | 0.56573 | 0.0 | 82.93 Neigh | 0.027796 | 0.027796 | 0.027796 | 0.0 | 4.07 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 3.31 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06504 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 484853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484853 -410.28293 -410.28293 -229.33799 164.96393 -22.563381 -830.41451 -410.28293 0 484900 -410.28626 -410.28626 -52.153557 -20.786015 -32.139718 -103.53494 -410.28626 0 485000 -410.28637 -410.28637 0.1983406 2.1569776 -1.3710653 -0.19089052 -410.28637 0 485100 -410.28637 -410.28637 0.21690985 0.22739308 0.21640895 0.20692751 -410.28637 0 485200 -410.28637 -410.28637 -0.016261417 -0.013100598 -0.021172558 -0.014511095 -410.28637 0 485300 -410.28637 -410.28637 1.2208378e-05 8.5934133e-06 9.7649371e-06 1.8266782e-05 -410.28637 0 485400 -410.28637 -410.28637 9.8658196e-09 7.3160502e-09 1.5596533e-08 6.6848754e-09 -410.28637 0 485418 -410.28637 -410.28637 -3.89138e-08 -5.1004886e-08 -5.7844769e-08 -7.8917462e-09 -410.28637 0 Loop time of 0.55213 on 1 procs for 565 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282931951 -410.286372693 -410.286372693 Force two-norm initial, final = 0.759417 6.66764e-11 Force max component initial, final = 0.710766 4.95019e-11 Final line search alpha, max atom move = 1 4.95019e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4437 | 0.4437 | 0.4437 | 0.0 | 80.36 Neigh | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.55 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 2.67 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.10 Other | | 0.07342 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 485418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485418 -410.34227 -410.34227 -202.49519 97.634491 -25.597059 -679.52301 -410.34227 0 485500 -410.34456 -410.34456 3.7599826 -12.578642 10.79218 13.06641 -410.34456 0 485600 -410.34458 -410.34458 5.1497402 14.416087 0.941706 0.091427452 -410.34458 0 485700 -410.34458 -410.34458 1.2944731 -0.92980462 4.3300354 0.48318847 -410.34458 0 485800 -410.34458 -410.34458 0.085593956 0.15210693 0.64504624 -0.5403713 -410.34458 0 485900 -410.34458 -410.34458 -0.019823116 -0.022965162 -0.029009403 -0.0074947824 -410.34458 0 486000 -410.34458 -410.34458 -0.058324625 -0.03881998 -0.068480821 -0.067673073 -410.34458 0 486100 -410.34458 -410.34458 -0.00033285679 0.00033701288 0.00063494271 -0.001970526 -410.34458 0 486200 -410.34458 -410.34458 -3.1449952e-06 -2.9216841e-05 -4.4081312e-06 2.4189987e-05 -410.34458 0 486300 -410.34458 -410.34458 -5.9532202e-09 -2.0599212e-08 4.1643515e-09 -1.4247998e-09 -410.34458 0 486306 -410.34458 -410.34458 -3.2720088e-09 -2.6552123e-09 -1.4619579e-08 7.4587654e-09 -410.34458 0 Loop time of 1.21802 on 1 procs for 888 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34226954 -410.34458279 -410.34458279 Force two-norm initial, final = 0.616331 1.57968e-11 Force max component initial, final = 0.581501 1.25088e-11 Final line search alpha, max atom move = 1 1.25088e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98997 | 0.98997 | 0.98997 | 0.0 | 81.28 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 3.06 Comm | 0.036913 | 0.036913 | 0.036913 | 0.0 | 3.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.07 Other | | 0.1528 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 486306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486306 -410.38183 -410.38183 -153.72656 13.194133 -22.467617 -451.90621 -410.38183 0 486400 -410.38285 -410.38285 1.7312084 -1.0448683 5.0380857 1.2004078 -410.38285 0 486500 -410.38285 -410.38285 1.2284239 -0.59527869 2.1854621 2.0950884 -410.38285 0 486600 -410.38286 -410.38286 0.58949888 0.21714933 0.020455266 1.530892 -410.38286 0 486700 -410.38286 -410.38286 -0.080366084 -0.089111773 -0.021407811 -0.13057867 -410.38286 0 486800 -410.38286 -410.38286 0.03444252 0.033981994 0.026136257 0.04320931 -410.38286 0 486900 -410.38286 -410.38286 0.0027067186 0.0036947184 0.0026108247 0.0018146128 -410.38286 0 486951 -410.38286 -410.38286 -8.2504494e-05 -0.00042004389 0.0001676091 4.9213124e-06 -410.38286 0 Loop time of 0.691549 on 1 procs for 645 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 = -410.381832584 -410.382856345 -410.382856345 Force two-norm initial, final = 0.406468 3.93395e-07 Force max component initial, final = 0.386652 3.59311e-07 Final line search alpha, max atom move = 1 3.59311e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59729 | 0.59729 | 0.59729 | 0.0 | 86.37 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.39 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 2.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.06038 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 486951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486951 -410.39651 -410.39651 -80.097911 -72.906624 -5.9716482 -161.41546 -410.39651 0 487000 -410.39666 -410.39666 0.99280957 1.2506661 -1.3988008 3.1265634 -410.39666 0 487100 -410.39666 -410.39666 -1.4037094 -1.4657618 -1.5683029 -1.1770635 -410.39666 0 487200 -410.39666 -410.39666 -0.077995558 -0.82570806 0.25074974 0.34097164 -410.39666 0 487300 -410.39666 -410.39666 -0.22255118 -0.2143667 -0.37941544 -0.073871395 -410.39666 0 487400 -410.39666 -410.39666 0.025519382 0.068118538 0.10627262 -0.097833012 -410.39666 0 487500 -410.39666 -410.39666 0.0014755944 0.0016157075 0.001061691 0.0017493847 -410.39666 0 487600 -410.39666 -410.39666 1.7214166e-06 1.1474124e-06 -7.3282859e-07 4.7496659e-06 -410.39666 0 487700 -410.39666 -410.39666 -2.8200943e-07 -2.5019509e-07 -2.7224449e-07 -3.2358872e-07 -410.39666 0 487800 -410.39666 -410.39666 -1.2971484e-08 -2.0605775e-08 -8.2172781e-09 -1.0091398e-08 -410.39666 0 487836 -410.39666 -410.39666 1.0630563e-09 1.433854e-09 2.9215842e-09 -1.1662692e-09 -410.39666 0 Loop time of 1.14225 on 1 procs for 885 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396506791 -410.396662861 -410.396662861 Force two-norm initial, final = 0.159053 3.76077e-12 Force max component initial, final = 0.13809 2.4992e-12 Final line search alpha, max atom move = 1 2.4992e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 89.45 Neigh | 0.0062757 | 0.0062757 | 0.0062757 | 0.0 | 0.55 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 1.91 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.08 Other | | 0.09134 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 487836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487836 -410.38476 -410.38476 5.7428995 -151.54911 22.171636 146.60617 -410.38476 0 487900 -410.38492 -410.38492 -4.8825572 -5.4606337 -8.0152179 -1.1718202 -410.38492 0 488000 -410.38492 -410.38492 -0.16059538 0.18107903 0.32055962 -0.98342479 -410.38492 0 488100 -410.38492 -410.38492 -0.2389359 -0.1059272 -0.19686199 -0.41401849 -410.38492 0 488200 -410.38492 -410.38492 -0.04269015 -0.016557654 0.00071079259 -0.11222359 -410.38492 0 488300 -410.38492 -410.38492 -8.4859542e-05 -8.517148e-05 -8.1028606e-05 -8.837854e-05 -410.38492 0 488400 -410.38492 -410.38492 1.2659424e-07 1.9846435e-07 5.4828734e-08 1.2648964e-07 -410.38492 0 488420 -410.38492 -410.38492 -3.8085318e-08 -3.6737903e-08 -4.1327227e-08 -3.6190825e-08 -410.38492 0 Loop time of 0.585265 on 1 procs for 584 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 = -410.384760218 -410.384920804 -410.384920804 Force two-norm initial, final = 0.188283 5.83583e-11 Force max component initial, final = 0.129642 3.53518e-11 Final line search alpha, max atom move = 1 3.53518e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49045 | 0.49045 | 0.49045 | 0.0 | 83.80 Neigh | 0.0087965 | 0.0087965 | 0.0087965 | 0.0 | 1.50 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 2.65 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.11 Other | | 0.06976 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 488420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488420 -410.34958 -410.34958 84.790996 -216.0959 55.624105 414.84478 -410.34958 0 488500 -410.35049 -410.35049 19.004457 17.076229 27.009712 12.92743 -410.35049 0 488600 -410.35049 -410.35049 0.16764588 0.2649706 0.38040274 -0.1424357 -410.35049 0 488700 -410.35049 -410.35049 0.0095748963 -0.03624381 -0.033006377 0.097974876 -410.35049 0 488800 -410.35049 -410.35049 0.00082889159 -0.008328029 -0.0079452412 0.018759945 -410.35049 0 488900 -410.35049 -410.35049 -0.0010752643 -0.0013849979 -0.00023642685 -0.0016043682 -410.35049 0 489000 -410.35049 -410.35049 2.2537142e-05 -0.00016159336 -5.1620653e-05 0.00028082544 -410.35049 0 489100 -410.35049 -410.35049 -1.4029856e-08 1.0982457e-07 -3.66716e-08 -1.1524254e-07 -410.35049 0 489132 -410.35049 -410.35049 5.0336674e-07 -1.2101156e-06 2.1641645e-06 5.5605124e-07 -410.35049 0 Loop time of 0.576834 on 1 procs for 712 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 = -410.349579017 -410.35049296 -410.35049296 Force two-norm initial, final = 0.421553 2.19032e-09 Force max component initial, final = 0.354879 1.85134e-09 Final line search alpha, max atom move = 1 1.85134e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48629 | 0.48629 | 0.48629 | 0.0 | 84.30 Neigh | 0.013474 | 0.013474 | 0.013474 | 0.0 | 2.34 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 3.25 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.13 Other | | 0.05748 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 489132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489132 -410.29714 -410.29714 143.19773 -261.68437 86.285989 604.99156 -410.29714 0 489200 -410.29899 -410.29899 -7.2076705 -26.691056 -17.603318 22.671363 -410.29899 0 489300 -410.299 -410.299 -0.7123787 -2.110514 0.78054483 -0.80716694 -410.299 0 489400 -410.299 -410.299 -0.30797203 0.050065427 0.030213653 -1.0041952 -410.299 0 489500 -410.299 -410.299 -0.038293696 -0.017523031 -0.040673307 -0.05668475 -410.299 0 489600 -410.299 -410.299 -0.0064273297 -0.022430871 0.014919963 -0.011771081 -410.299 0 489700 -410.299 -410.299 -0.00010247157 -0.00021893352 -5.4426837e-05 -3.4054358e-05 -410.299 0 489800 -410.299 -410.299 -1.2030549e-05 -8.2600829e-06 -1.355762e-05 -1.4273943e-05 -410.299 0 489900 -410.299 -410.299 -4.8386485e-09 -5.718462e-08 6.9932671e-09 3.5675407e-08 -410.299 0 489917 -410.299 -410.299 -5.1580531e-08 -2.8972331e-08 -6.1493922e-08 -6.427534e-08 -410.299 0 Loop time of 0.71362 on 1 procs for 785 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 = -410.297137497 -410.299002676 -410.299002676 Force two-norm initial, final = 0.596794 8.9586e-11 Force max component initial, final = 0.517574 5.49782e-11 Final line search alpha, max atom move = 1 5.49782e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60118 | 0.60118 | 0.60118 | 0.0 | 84.24 Neigh | 0.022253 | 0.022253 | 0.022253 | 0.0 | 3.12 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.0694 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 57 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 : 489917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489917 -410.23455 -410.23455 181.21818 -281.68605 107.74325 717.59734 -410.23455 0 490000 -410.2371 -410.2371 -0.68756978 -0.36294881 -3.9685808 2.2688203 -410.2371 0 490100 -410.23711 -410.23711 2.4310798 3.3419083 -0.72638024 4.6777114 -410.23711 0 490200 -410.23711 -410.23711 0.57981904 0.77061416 -0.43946698 1.40831 -410.23711 0 490300 -410.23711 -410.23711 0.033264563 -0.020174823 0.11192721 0.0080413031 -410.23711 0 490400 -410.23711 -410.23711 0.00074123171 0.00087897096 0.0006428243 0.00070189987 -410.23711 0 490468 -410.23711 -410.23711 1.0167272e-05 2.9329032e-05 5.8103621e-05 -5.6930836e-05 -410.23711 0 Loop time of 0.463721 on 1 procs for 551 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 = -410.234553365 -410.237113714 -410.237113714 Force two-norm initial, final = 0.699882 7.42279e-08 Force max component initial, final = 0.613976 4.97162e-08 Final line search alpha, max atom move = 1 4.97162e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37224 | 0.37224 | 0.37224 | 0.0 | 80.27 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 6.74 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04359 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 490468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490468 -410.16854 -410.16854 206.27514 -270.31461 117.29213 771.8479 -410.16854 0 490500 -410.17122 -410.17122 25.905115 90.869913 -24.248708 11.09414 -410.17122 0 490600 -410.17139 -410.17139 -4.9256624 -1.6640062 -7.6501835 -5.4627976 -410.17139 0 490700 -410.17139 -410.17139 -1.0411101 -1.7114532 -0.16459125 -1.2472858 -410.17139 0 490800 -410.17139 -410.17139 -0.34534236 -0.32119915 -0.43049735 -0.28433057 -410.17139 0 490900 -410.17139 -410.17139 0.10686129 0.85526805 -0.90107057 0.36638638 -410.17139 0 491000 -410.17139 -410.17139 0.004953144 0.054383764 -0.011144134 -0.028380198 -410.17139 0 491100 -410.17139 -410.17139 0.0012377295 0.00067609383 0.0023761142 0.00066098052 -410.17139 0 491200 -410.17139 -410.17139 1.4295495e-05 1.233699e-05 1.59712e-05 1.4578296e-05 -410.17139 0 491300 -410.17139 -410.17139 3.2195482e-09 -7.3969629e-09 1.9092216e-08 -2.0366082e-09 -410.17139 0 491372 -410.17139 -410.17139 3.3768131e-09 7.3271731e-09 8.1364119e-10 1.989625e-09 -410.17139 0 Loop time of 0.723526 on 1 procs for 904 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 = -410.168537647 -410.171387108 -410.171387108 Force two-norm initial, final = 0.74279 8.13746e-12 Force max component initial, final = 0.660484 6.27255e-12 Final line search alpha, max atom move = 1 6.27255e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 82.42 Neigh | 0.02761 | 0.02761 | 0.02761 | 0.0 | 3.82 Comm | 0.023553 | 0.023553 | 0.023553 | 0.0 | 3.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.12 Other | | 0.07502 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 70 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 : 491372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491372 -410.10489 -410.10489 222.58587 -225.39331 116.11199 777.03894 -410.10489 0 491400 -410.10746 -410.10746 15.117875 -135.18874 86.909697 93.632669 -410.10746 0 491500 -410.10764 -410.10764 0.30840893 3.8759585 -1.2597928 -1.6909389 -410.10764 0 491600 -410.10764 -410.10764 0.4777186 0.55853631 0.62594429 0.24867521 -410.10764 0 491700 -410.10764 -410.10764 0.76052217 0.65856638 1.3685379 0.2544622 -410.10764 0 491800 -410.10764 -410.10764 0.5380407 0.73085504 0.4554189 0.42784816 -410.10764 0 491896 -410.10764 -410.10764 0.0011108532 0.0091743293 0.02054978 -0.02639155 -410.10764 0 Loop time of 0.799267 on 1 procs for 524 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 = -410.104887931 -410.107636799 -410.107636799 Force two-norm initial, final = 0.7341 4.07514e-05 Force max component initial, final = 0.665033 2.25841e-05 Final line search alpha, max atom move = 1 2.25841e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65354 | 0.65354 | 0.65354 | 0.0 | 81.77 Neigh | 0.024362 | 0.024362 | 0.024362 | 0.0 | 3.05 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 1.84 Output | 0.012314 | 0.012314 | 0.012314 | 0.0 | 1.54 Modify | 0.016655 | 0.016655 | 0.016655 | 0.0 | 2.08 Other | | 0.0777 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 53 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 : 491896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491896 -410.0481 -410.0481 232.19179 -147.15193 108.48038 735.24692 -410.0481 0 491900 -410.04899 -410.04899 -568.61354 -628.34104 -1206.5229 129.02331 -410.04899 0 492000 -410.05045 -410.05045 0.9997552 -0.90319118 -4.5281641 8.4306208 -410.05045 0 492100 -410.05045 -410.05045 -0.18680947 -1.0609303 0.59638014 -0.095878263 -410.05045 0 492153 -410.05045 -410.05045 0.083063853 0.12867126 0.047996885 0.072523408 -410.05045 0 Loop time of 0.209768 on 1 procs for 257 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 = -410.048102161 -410.050451649 -410.050451649 Force two-norm initial, final = 0.679764 0.000161936 Force max component initial, final = 0.629378 0.00011018 Final line search alpha, max atom move = 1 0.00011018 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16 | 0.16 | 0.16 | 0.0 | 76.27 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 11.30 Comm | 0.0075197 | 0.0075197 | 0.0075197 | 0.0 | 3.58 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.11 Other | | 0.01827 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 492153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492153 -410.00115 -410.00115 226.46631 -63.007035 94.846511 647.55944 -410.00115 0 492200 -410.00286 -410.00286 -21.649242 -53.349368 -24.36512 12.766762 -410.00286 0 492300 -410.00291 -410.00291 -1.6003207 -0.60317982 -2.3433211 -1.8544612 -410.00291 0 492400 -410.00291 -410.00291 -0.75743234 -0.31281438 -1.2660933 -0.69338936 -410.00291 0 492500 -410.00291 -410.00291 -0.073681385 -0.03596774 -0.063353755 -0.12172266 -410.00291 0 492600 -410.00291 -410.00291 -0.012172954 -0.026209633 -0.013572661 0.0032634332 -410.00291 0 492700 -410.00291 -410.00291 0.00031317575 0.00027619156 0.00026411421 0.00039922149 -410.00291 0 492800 -410.00291 -410.00291 1.3481442e-06 -2.8225725e-07 1.0248609e-05 -5.9219189e-06 -410.00291 0 492900 -410.00291 -410.00291 1.4024492e-06 1.4682368e-06 1.3469115e-06 1.3921992e-06 -410.00291 0 492978 -410.00291 -410.00291 2.1952571e-08 2.8515805e-08 2.4458379e-08 1.2883529e-08 -410.00291 0 Loop time of 0.738194 on 1 procs for 825 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 = -410.001153975 -410.002910465 -410.002910465 Force two-norm initial, final = 0.58917 3.8597e-11 Force max component initial, final = 0.554423 2.44208e-11 Final line search alpha, max atom move = 1 2.44208e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60839 | 0.60839 | 0.60839 | 0.0 | 82.42 Neigh | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.64 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.02 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.10 Other | | 0.07976 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 57 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 : 492978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492978 -409.96556 -409.96556 193.88 -13.065466 73.781866 520.92359 -409.96556 0 493000 -409.96654 -409.96654 -68.940605 -114.79011 -42.638607 -49.393102 -409.96654 0 493100 -409.96666 -409.96666 -0.26350897 -0.30697702 -0.15320225 -0.33034764 -409.96666 0 493200 -409.96666 -409.96666 -0.11835399 0.024682795 -0.32403205 -0.05571272 -409.96666 0 493300 -409.96666 -409.96666 -0.10866889 -0.094885018 -0.11754624 -0.11357541 -409.96666 0 493400 -409.96666 -409.96666 -0.0058213485 -0.0039965146 -0.0061359406 -0.0073315903 -409.96666 0 493500 -409.96666 -409.96666 -0.00021252358 -3.9756021e-05 -0.00038341651 -0.0002143982 -409.96666 0 493600 -409.96666 -409.96666 -1.1254084e-05 -1.1041028e-05 -2.6816597e-05 4.095372e-06 -409.96666 0 493700 -409.96666 -409.96666 4.0022601e-08 1.0010376e-07 2.9302298e-08 -9.3382595e-09 -409.96666 0 493771 -409.96666 -409.96666 -3.2734789e-09 -4.5367782e-09 -4.703479e-09 -5.8017951e-10 -409.96666 0 Loop time of 0.72849 on 1 procs for 793 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 = -409.965557392 -409.966655736 -409.966655736 Force two-norm initial, final = 0.470495 6.70164e-12 Force max component initial, final = 0.446085 4.02843e-12 Final line search alpha, max atom move = 1 4.02843e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60554 | 0.60554 | 0.60554 | 0.0 | 83.12 Neigh | 0.014169 | 0.014169 | 0.014169 | 0.0 | 1.94 Comm | 0.035588 | 0.035588 | 0.035588 | 0.0 | 4.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.07229 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 493771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493771 -409.94187 -409.94187 138.22464 -4.6740429 47.852566 371.49539 -409.94187 0 493800 -409.94234 -409.94234 -45.142375 -26.535323 -31.661233 -77.230569 -409.94234 0 493900 -409.94239 -409.94239 0.32394188 0.43883687 0.29556019 0.23742858 -409.94239 0 494000 -409.94239 -409.94239 0.00062433339 0.0052359781 -0.011268017 0.0079050386 -409.94239 0 494100 -409.94239 -409.94239 -8.1537664e-06 -0.00010019003 -0.00012824155 0.00020397028 -409.94239 0 494200 -409.94239 -409.94239 -1.7681866e-09 1.547776e-07 -3.5843968e-07 1.9835752e-07 -409.94239 0 494294 -409.94239 -409.94239 3.1018367e-08 9.1892499e-09 3.5389242e-08 4.8476609e-08 -409.94239 0 Loop time of 0.424284 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 = -409.941866043 -409.942389583 -409.942389583 Force two-norm initial, final = 0.333351 5.25462e-11 Force max component initial, final = 0.318176 4.15177e-11 Final line search alpha, max atom move = 1 4.15177e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 82.02 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 4.70 Comm | 0.014366 | 0.014366 | 0.014366 | 0.0 | 3.39 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.04136 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 494294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494294 -409.93034 -409.93034 81.174397 2.0562926 23.766742 217.70016 -409.93034 0 494300 -409.93044 -409.93044 8.358349 21.640567 1.5078338 1.9266465 -409.93044 0 494400 -409.93049 -409.93049 1.4991317 2.2157218 -1.3202259 3.6018993 -409.93049 0 494500 -409.93049 -409.93049 -0.00054122487 -0.055711575 0.063580636 -0.0094927353 -409.93049 0 494600 -409.93049 -409.93049 0.027135499 -0.013928882 0.16717147 -0.071836091 -409.93049 0 494700 -409.93049 -409.93049 -0.0034615075 -0.0051048306 -0.0048364007 -0.00044329117 -409.93049 0 494752 -409.93049 -409.93049 -8.3413524e-08 9.748262e-08 8.6811071e-07 -1.2158339e-06 -409.93049 0 Loop time of 0.34519 on 1 procs for 458 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 = -409.930341182 -409.930494001 -409.930494001 Force two-norm initial, final = 0.193009 5.54602e-09 Force max component initial, final = 0.186476 1.04143e-09 Final line search alpha, max atom move = 1 1.04143e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2879 | 0.2879 | 0.2879 | 0.0 | 83.40 Neigh | 0.012206 | 0.012206 | 0.012206 | 0.0 | 3.54 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 3.34 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.12 Other | | 0.03307 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 28 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 : 494752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494752 -409.93114 -409.93114 33.443139 29.744951 4.2096358 66.374829 -409.93114 0 494800 -409.93115 -409.93115 0.057558987 0.58961164 0.48356272 -0.9004974 -409.93115 0 494900 -409.93115 -409.93115 0.010619531 0.032749842 -0.17876029 0.17786905 -409.93115 0 495000 -409.93115 -409.93115 -0.036301059 -0.0043097107 0.044251297 -0.14884476 -409.93115 0 495100 -409.93115 -409.93115 -0.0063558532 -0.013783798 -0.014058501 0.0087747393 -409.93115 0 495200 -409.93115 -409.93115 0.00081393343 0.001156741 0.00060484696 0.00068021237 -409.93115 0 495212 -409.93115 -409.93115 -5.0114093e-06 1.8023417e-05 1.6552912e-05 -4.9610557e-05 -409.93115 0 Loop time of 0.352012 on 1 procs for 460 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 = -409.9311395 -409.93115454 -409.93115454 Force two-norm initial, final = 0.0639052 9.68596e-08 Force max component initial, final = 0.0568587 4.24978e-08 Final line search alpha, max atom move = 1 4.24978e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30102 | 0.30102 | 0.30102 | 0.0 | 85.51 Neigh | 0.0036464 | 0.0036464 | 0.0036464 | 0.0 | 1.04 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.13 Other | | 0.03533 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 495212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495212 -409.94397 -409.94397 -21.658303 43.771583 -15.966521 -92.77997 -409.94397 0 495300 -409.94408 -409.94408 -0.8821816 3.9384043 -0.016427817 -6.5685212 -409.94408 0 495400 -409.94408 -409.94408 0.42593889 0.37399122 0.66645637 0.23736907 -409.94408 0 495500 -409.94408 -409.94408 -0.12408171 -0.24345153 -0.017512283 -0.11128131 -409.94408 0 495600 -409.94408 -409.94408 4.1017635e-06 0.0083731973 -0.012950782 0.0045898903 -409.94408 0 495700 -409.94408 -409.94408 7.5543773e-06 1.2860145e-05 1.7105155e-06 8.0924714e-06 -409.94408 0 495800 -409.94408 -409.94408 -1.1100948e-08 -1.2943184e-08 -3.2718482e-08 1.2358822e-08 -409.94408 0 495856 -409.94408 -409.94408 1.7260528e-08 -6.6187773e-09 3.0159765e-08 2.8240595e-08 -409.94408 0 Loop time of 0.609368 on 1 procs for 644 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 = -409.943967039 -409.944075865 -409.944075865 Force two-norm initial, final = 0.100929 3.59267e-11 Force max component initial, final = 0.0794801 2.5836e-11 Final line search alpha, max atom move = 1 2.5836e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50473 | 0.50473 | 0.50473 | 0.0 | 82.83 Neigh | 0.0066683 | 0.0066683 | 0.0066683 | 0.0 | 1.09 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 2.59 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.11 Other | | 0.08139 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 495856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495856 -409.96825 -409.96825 -91.06149 29.842766 -39.777781 -263.24946 -409.96825 0 495900 -409.96869 -409.96869 9.3069568 12.024994 6.6901443 9.205732 -409.96869 0 496000 -409.9687 -409.9687 0.99953266 1.0933499 0.45956248 1.4456856 -409.9687 0 496100 -409.9687 -409.9687 -0.41074658 -1.3874736 -0.16893044 0.32416433 -409.9687 0 496200 -409.9687 -409.9687 -0.30115214 -0.20639339 -0.029639698 -0.66742334 -409.9687 0 496300 -409.9687 -409.9687 -0.00011813213 -0.0045529041 0.0023033466 0.001895161 -409.9687 0 496302 -409.9687 -409.9687 -0.0020629532 -0.0015772289 -0.0023896805 -0.0022219502 -409.9687 0 Loop time of 0.477417 on 1 procs for 446 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 = -409.96824703 -409.968704216 -409.968704216 Force two-norm initial, final = 0.246886 3.38087e-06 Force max component initial, final = 0.225507 2.0469e-06 Final line search alpha, max atom move = 1 2.0469e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4143 | 0.4143 | 0.4143 | 0.0 | 86.78 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 3.14 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 2.52 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.03551 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 496302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496302 -410.00361 -410.00361 -153.60086 30.38734 -62.398729 -428.7912 -410.00361 0 496400 -410.00464 -410.00464 2.2361603 2.3612912 2.4249614 1.9222282 -410.00464 0 496500 -410.00464 -410.00464 -0.080107077 -1.0831451 0.29184576 0.55097813 -410.00464 0 496600 -410.00464 -410.00464 -3.2026553e-06 0.0013889863 0.0024566695 -0.0038552637 -410.00464 0 496700 -410.00464 -410.00464 -3.1455224e-05 -2.6528393e-05 -3.6823736e-05 -3.1013544e-05 -410.00464 0 496800 -410.00464 -410.00464 2.7417131e-09 4.7032186e-09 3.1231774e-09 3.9874332e-10 -410.00464 0 496826 -410.00464 -410.00464 -1.1253909e-08 -1.4716679e-08 -3.7137048e-09 -1.5331342e-08 -410.00464 0 Loop time of 0.597953 on 1 procs for 524 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 = -410.003612414 -410.004637797 -410.004637797 Force two-norm initial, final = 0.394519 2.00425e-11 Force max component initial, final = 0.367284 1.31326e-11 Final line search alpha, max atom move = 1 1.31326e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49683 | 0.49683 | 0.49683 | 0.0 | 83.09 Neigh | 0.017465 | 0.017465 | 0.017465 | 0.0 | 2.92 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 7.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.09 Other | | 0.03988 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 496826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496826 -410.04962 -410.04962 -190.44241 74.996007 -78.222373 -568.10087 -410.04962 0 496900 -410.05128 -410.05128 -0.17029036 8.6312003 -3.0891184 -6.052953 -410.05128 0 497000 -410.0513 -410.0513 -0.306014 -0.50343063 -0.73988624 0.32527488 -410.0513 0 497100 -410.0513 -410.0513 -0.026744959 0.050763214 -0.064342391 -0.0666557 -410.0513 0 497200 -410.0513 -410.0513 0.00020819277 -0.00014269401 2.380932e-05 0.000743463 -410.0513 0 497300 -410.0513 -410.0513 1.4142312e-06 9.2395903e-06 1.6580604e-05 -2.1577501e-05 -410.0513 0 497390 -410.0513 -410.0513 -2.3173378e-09 -1.5323368e-09 9.9698002e-10 -6.4166565e-09 -410.0513 0 Loop time of 0.498074 on 1 procs for 564 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 = -410.049617343 -410.051298859 -410.051298859 Force two-norm initial, final = 0.521804 9.52077e-12 Force max component initial, final = 0.486541 5.49584e-12 Final line search alpha, max atom move = 1 5.49584e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40286 | 0.40286 | 0.40286 | 0.0 | 80.88 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 5.02 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 3.04 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.05441 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 497390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497390 -410.10491 -410.10491 -204.82721 141.40738 -87.731835 -668.15718 -410.10491 0 497400 -410.10673 -410.10673 71.537178 211.8391 303.35185 -300.57942 -410.10673 0 497500 -410.10717 -410.10717 1.9918263 6.4012117 -2.779307 2.3535743 -410.10717 0 497600 -410.10719 -410.10719 1.9906145 4.2955917 0.055362716 1.6208891 -410.10719 0 497700 -410.10719 -410.10719 0.46300014 0.62429004 0.12828082 0.63642956 -410.10719 0 497800 -410.10719 -410.10719 0.096859101 0.079409055 0.085589581 0.12557867 -410.10719 0 497900 -410.10719 -410.10719 0.0025119036 0.011907992 -0.0016607035 -0.0027115781 -410.10719 0 498000 -410.10719 -410.10719 0.00064824092 0.0017657371 0.0010621706 -0.000883185 -410.10719 0 498014 -410.10719 -410.10719 -0.00023607754 -0.00011263275 -0.0003292349 -0.00026636497 -410.10719 0 Loop time of 0.509614 on 1 procs for 624 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 = -410.10491191 -410.107186794 -410.107186794 Force two-norm initial, final = 0.618985 4.09431e-07 Force max component initial, final = 0.572133 2.81872e-07 Final line search alpha, max atom move = 1 2.81872e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40513 | 0.40513 | 0.40513 | 0.0 | 79.50 Neigh | 0.037349 | 0.037349 | 0.037349 | 0.0 | 7.33 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.49 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04857 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 498014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498014 -410.16671 -410.16671 -208.21795 194.78849 -94.282339 -725.15998 -410.16671 0 498100 -410.16938 -410.16938 4.6000338 6.8908935 2.0124216 4.8967863 -410.16938 0 498200 -410.16938 -410.16938 -0.60767498 -0.75628276 0.24618376 -1.3129259 -410.16938 0 498300 -410.16938 -410.16938 -0.18724209 0.1725206 -0.52060489 -0.21364196 -410.16938 0 498391 -410.16938 -410.16938 0.00050585977 0.007115376 0.0040738118 -0.0096716085 -410.16938 0 Loop time of 0.445656 on 1 procs for 377 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 = -410.166705197 -410.16938471 -410.16938471 Force two-norm initial, final = 0.678918 1.09654e-05 Force max component initial, final = 0.620827 8.28138e-06 Final line search alpha, max atom move = 1 8.28138e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36918 | 0.36918 | 0.36918 | 0.0 | 82.84 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 5.33 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 2.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.04196 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 498391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498391 -410.2307 -410.2307 -203.68766 224.07506 -98.189608 -736.94842 -410.2307 0 498400 -410.23297 -410.23297 -104.43345 64.416831 72.075169 -449.79236 -410.23297 0 498500 -410.23347 -410.23347 -17.332009 -22.787242 -8.5251461 -20.68364 -410.23347 0 498600 -410.23348 -410.23348 -1.3472981 -2.3106889 0.6431246 -2.3743299 -410.23348 0 498700 -410.23348 -410.23348 -0.30288137 0.0015633538 -0.39528349 -0.51492398 -410.23348 0 498800 -410.23348 -410.23348 0.004320152 0.025708195 0.026419089 -0.039166828 -410.23348 0 498900 -410.23348 -410.23348 0.00026347724 -0.00079537502 -0.00043902126 0.002024828 -410.23348 0 499000 -410.23348 -410.23348 0.00060197869 0.000673307 0.00060012759 0.00053250148 -410.23348 0 499100 -410.23348 -410.23348 8.7280425e-07 2.6684186e-06 -6.3703856e-07 5.8703266e-07 -410.23348 0 499200 -410.23348 -410.23348 -2.2973874e-08 -9.3754192e-09 -3.0147052e-08 -2.9399151e-08 -410.23348 0 499216 -410.23348 -410.23348 -1.9679857e-08 -2.7722399e-08 -1.5237202e-08 -1.607997e-08 -410.23348 0 Loop time of 1.37847 on 1 procs for 825 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 = -410.230702163 -410.233475613 -410.233475613 Force two-norm initial, final = 0.69551 3.20835e-11 Force max component initial, final = 0.630801 2.37196e-11 Final line search alpha, max atom move = 1 2.37196e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 79.48 Neigh | 0.039866 | 0.039866 | 0.039866 | 0.0 | 2.89 Comm | 0.023594 | 0.023594 | 0.023594 | 0.0 | 1.71 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.2184 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 499216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499216 -410.29122 -410.29122 -184.09867 235.65883 -95.114939 -692.83991 -410.29122 0 499300 -410.29364 -410.29364 15.761688 25.39817 16.161382 5.7255126 -410.29364 0 499400 -410.29366 -410.29366 -0.50664734 0.25933018 -0.62469145 -1.1545807 -410.29366 0 499500 -410.29366 -410.29366 -0.71112536 -0.34425093 -0.14777423 -1.6413509 -410.29366 0 499600 -410.29366 -410.29366 -0.03672617 0.1966264 0.090077359 -0.39688227 -410.29366 0 499700 -410.29366 -410.29366 -0.00079179986 -0.0014962259 -0.00058888069 -0.00029029295 -410.29366 0 499800 -410.29366 -410.29366 -4.407493e-07 -3.0669379e-07 -4.4839822e-07 -5.6715589e-07 -410.29366 0 499900 -410.29366 -410.29366 -1.3616081e-09 -1.9001235e-08 -2.6972036e-08 4.1888446e-08 -410.29366 0 499907 -410.29366 -410.29366 1.9673133e-08 1.9877159e-08 2.3243687e-08 1.5898554e-08 -410.29366 0 Loop time of 0.708027 on 1 procs for 691 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 = -410.29122433 -410.293657885 -410.293657885 Force two-norm initial, final = 0.659512 3.00546e-11 Force max component initial, final = 0.592939 1.98903e-11 Final line search alpha, max atom move = 1 1.98903e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56999 | 0.56999 | 0.56999 | 0.0 | 80.50 Neigh | 0.030108 | 0.030108 | 0.030108 | 0.0 | 4.25 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 3.18 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.08441 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 499907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499907 -410.34138 -410.34138 -143.71493 227.85989 -83.114356 -575.89032 -410.34138 0 500000 -410.343 -410.343 13.099568 -9.034294 20.271516 28.061481 -410.343 0 500100 -410.34302 -410.34302 4.1843877 7.9154367 7.3160417 -2.6783153 -410.34302 0 500200 -410.34302 -410.34302 2.4004739 2.8019279 -0.67227753 5.0717713 -410.34302 0 500300 -410.34303 -410.34303 -0.2962096 -0.61226495 -0.26661091 -0.0097529437 -410.34303 0 500400 -410.34303 -410.34303 0.012361062 0.00024787382 0.024641014 0.0121943 -410.34303 0 500500 -410.34303 -410.34303 -0.00018596983 -0.026751107 0.00751586 0.018677338 -410.34303 0 500600 -410.34303 -410.34303 -0.0015288483 -0.00037597886 -0.0035069633 -0.00070360268 -410.34303 0 500677 -410.34303 -410.34303 1.4118965e-07 -1.2802532e-06 -1.3159065e-06 3.0197286e-06 -410.34303 0 Loop time of 0.944961 on 1 procs for 770 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 = -410.341375683 -410.343025721 -410.343025721 Force two-norm initial, final = 0.556552 3.55562e-09 Force max component initial, final = 0.492774 2.58436e-09 Final line search alpha, max atom move = 1 2.58436e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7591 | 0.7591 | 0.7591 | 0.0 | 80.33 Neigh | 0.050076 | 0.050076 | 0.050076 | 0.0 | 5.30 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 2.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.109 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 76 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 : 500677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500677 -410.37381 -410.37381 -81.266325 195.79159 -64.078494 -375.51207 -410.37381 0 500700 -410.37439 -410.37439 -10.40781 36.656231 -39.721033 -28.158628 -410.37439 0 500800 -410.37448 -410.37448 -8.8163896 -13.385315 -12.979498 -0.084355318 -410.37448 0 500900 -410.37449 -410.37449 -2.2892164 -1.9405514 0.42747617 -5.3545739 -410.37449 0 501000 -410.3745 -410.3745 -1.0574418 0.46413483 -1.9266212 -1.7098392 -410.3745 0 501100 -410.3745 -410.3745 -0.018430863 0.017005816 -0.058216706 -0.014081699 -410.3745 0 501200 -410.3745 -410.3745 0.0056173666 -0.015592806 0.04413721 -0.011692304 -410.3745 0 501300 -410.3745 -410.3745 -2.3497845e-05 -3.4675154e-05 -0.00045387534 0.00041805696 -410.3745 0 501400 -410.3745 -410.3745 6.9760635e-06 5.9867808e-06 2.4720534e-06 1.2469356e-05 -410.3745 0 501490 -410.3745 -410.3745 2.7232108e-08 3.2762815e-08 3.0852664e-08 1.8080846e-08 -410.3745 0 Loop time of 1.30374 on 1 procs for 813 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373810364 -410.374495967 -410.374495967 Force two-norm initial, final = 0.379204 4.67292e-11 Force max component initial, final = 0.321276 2.80232e-11 Final line search alpha, max atom move = 1 2.80232e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98817 | 0.98817 | 0.98817 | 0.0 | 75.80 Neigh | 0.066237 | 0.066237 | 0.066237 | 0.0 | 5.08 Comm | 0.054359 | 0.054359 | 0.054359 | 0.0 | 4.17 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.07 Other | | 0.1939 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 104 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 : 501490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501490 -410.38251 -410.38251 -3.2576205 136.37239 -43.057056 -103.0882 -410.38251 0 501500 -410.38256 -410.38256 -21.410949 -17.900421 -15.208663 -31.123761 -410.38256 0 501600 -410.38258 -410.38258 -3.7946937 -2.8814147 -6.2988193 -2.2038471 -410.38258 0 501700 -410.38258 -410.38258 1.6969266 1.8086608 -0.27234618 3.554465 -410.38258 0 501800 -410.38258 -410.38258 -0.42333059 -0.084470447 1.0542045 -2.2397258 -410.38258 0 501900 -410.38258 -410.38258 0.014710832 0.03453792 0.0024771749 0.0071174025 -410.38258 0 502000 -410.38258 -410.38258 6.5604052e-05 0.00011253479 6.4943917e-05 1.9333445e-05 -410.38258 0 502100 -410.38258 -410.38258 3.1245632e-09 -1.3212358e-07 5.1031187e-08 9.0466086e-08 -410.38258 0 502134 -410.38258 -410.38258 6.6674284e-09 -1.7040373e-08 -7.4217476e-09 4.4464406e-08 -410.38258 0 Loop time of 0.605615 on 1 procs for 644 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 = -410.382507793 -410.382584759 -410.382584759 Force two-norm initial, final = 0.153809 4.41037e-11 Force max component initial, final = 0.116668 3.8042e-11 Final line search alpha, max atom move = 1 3.8042e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52424 | 0.52424 | 0.52424 | 0.0 | 86.56 Neigh | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 1.55 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 2.85 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05382 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 20 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 : 502134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502134 -410.36496 -410.36496 78.557341 54.563742 -24.202634 205.31091 -410.36496 0 502200 -410.36525 -410.36525 -22.833709 -33.016756 -12.763487 -22.720884 -410.36525 0 502300 -410.36526 -410.36526 -0.011311602 -0.68500445 0.77416794 -0.12309829 -410.36526 0 502400 -410.36526 -410.36526 -0.0041365701 0.00021278361 -0.010143627 -0.0024788665 -410.36526 0 502500 -410.36526 -410.36526 1.0070513e-05 3.2819638e-05 -9.8736567e-06 7.2655568e-06 -410.36526 0 502600 -410.36526 -410.36526 1.2543952e-07 1.32123e-07 1.1140697e-07 1.3278861e-07 -410.36526 0 502606 -410.36526 -410.36526 -5.4692138e-08 -3.3615679e-08 -8.7551238e-08 -4.2909496e-08 -410.36526 0 Loop time of 0.833297 on 1 procs for 472 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 = -410.364960945 -410.365255734 -410.365255734 Force two-norm initial, final = 0.196589 8.88901e-11 Force max component initial, final = 0.175645 7.49074e-11 Final line search alpha, max atom move = 1 7.49074e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71316 | 0.71316 | 0.71316 | 0.0 | 85.58 Neigh | 0.029857 | 0.029857 | 0.029857 | 0.0 | 3.58 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 3.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.05962 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 502606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502606 -410.32319 -410.32319 149.53503 -39.152561 -9.5551056 497.31275 -410.32319 0 502700 -410.32451 -410.32451 1.3722519 18.056828 2.0666136 -16.006686 -410.32451 0 502800 -410.32451 -410.32451 1.2982235 1.6501856 1.2187126 1.0257723 -410.32451 0 502900 -410.32451 -410.32451 0.10411663 0.33669082 0.2265062 -0.25084714 -410.32451 0 503000 -410.32451 -410.32451 0.46197893 0.0063162155 0.13366425 1.2459563 -410.32451 0 503100 -410.32451 -410.32451 0.0033995997 0.0042504008 0.0021760648 0.0037723336 -410.32451 0 503200 -410.32451 -410.32451 -1.4463337e-05 0.00025507675 -0.00039608062 9.7613857e-05 -410.32451 0 503300 -410.32451 -410.32451 -1.0659437e-05 -2.8281097e-06 -8.9638129e-06 -2.018639e-05 -410.32451 0 503400 -410.32451 -410.32451 -1.1118363e-09 -1.4209339e-10 -1.0842305e-11 -3.1825733e-09 -410.32451 0 503405 -410.32451 -410.32451 2.2395509e-09 5.3516628e-09 2.6047158e-09 -1.2377257e-09 -410.32451 0 Loop time of 1.30991 on 1 procs for 799 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 = -410.323192682 -410.324512763 -410.324512763 Force two-norm initial, final = 0.45275 9.6322e-12 Force max component initial, final = 0.42548 4.57969e-12 Final line search alpha, max atom move = 1 4.57969e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 81.08 Neigh | 0.034838 | 0.034838 | 0.034838 | 0.0 | 2.66 Comm | 0.081039 | 0.081039 | 0.081039 | 0.0 | 6.19 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.07 Other | | 0.1309 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 503405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503405 -410.26265 -410.26265 197.1726 -133.15712 0.52990267 724.14501 -410.26265 0 503500 -410.26528 -410.26528 2.0188588 1.5484688 2.2817317 2.226376 -410.26528 0 503600 -410.26528 -410.26528 -0.62747341 -0.80924655 -0.57743347 -0.49574022 -410.26528 0 503695 -410.26528 -410.26528 -0.071742484 -0.05088136 -0.07603507 -0.088311022 -410.26528 0 Loop time of 0.350521 on 1 procs for 290 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 = -410.262654385 -410.265277268 -410.265277268 Force two-norm initial, final = 0.665562 0.000109021 Force max component initial, final = 0.61962 7.55504e-05 Final line search alpha, max atom move = 1 7.55504e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25144 | 0.25144 | 0.25144 | 0.0 | 71.73 Neigh | 0.053301 | 0.053301 | 0.053301 | 0.0 | 15.21 Comm | 0.0089772 | 0.0089772 | 0.0089772 | 0.0 | 2.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.09 Other | | 0.03646 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 503695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503695 -410.19 -410.19 222.88897 -209.10063 9.824609 867.94292 -410.19 0 503700 -410.19268 -410.19268 -305.7421 -149.30247 -353.54015 -414.38368 -410.19268 0 503800 -410.19364 -410.19364 10.782886 14.825525 -3.3905647 20.913696 -410.19364 0 503900 -410.19365 -410.19365 -1.3355586 -3.0280326 -0.54839901 -0.43024405 -410.19365 0 504000 -410.19365 -410.19365 -0.50507261 0.22145498 -1.549327 -0.18734585 -410.19365 0 504100 -410.19365 -410.19365 -0.00052168447 0.0012508143 -0.0074263901 0.0046105223 -410.19365 0 504200 -410.19365 -410.19365 -9.1981637e-05 -0.00039575167 4.2335304e-05 7.7471453e-05 -410.19365 0 504300 -410.19365 -410.19365 -3.0580532e-05 8.9835169e-05 -2.9649456e-05 -0.00015192731 -410.19365 0 504400 -410.19365 -410.19365 -5.7885689e-08 -5.4940902e-08 -7.0381176e-08 -4.833499e-08 -410.19365 0 504439 -410.19365 -410.19365 -1.4989712e-08 -2.306156e-08 4.6604079e-09 -2.6567985e-08 -410.19365 0 Loop time of 0.751567 on 1 procs for 744 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 = -410.190003676 -410.193650744 -410.193650744 Force two-norm initial, final = 0.80591 8.17868e-11 Force max component initial, final = 0.742776 2.27318e-11 Final line search alpha, max atom move = 1 2.27318e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62403 | 0.62403 | 0.62403 | 0.0 | 83.03 Neigh | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.32 Comm | 0.036344 | 0.036344 | 0.036344 | 0.0 | 4.84 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.11 Other | | 0.06525 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 504439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504439 -410.11169 -410.11169 240.12267 -245.78429 22.42672 943.72559 -410.11169 0 504500 -410.1158 -410.1158 16.150736 35.061805 -8.900853 22.291256 -410.1158 0 504600 -410.11587 -410.11587 0.31937727 -0.43543563 -1.8601235 3.253691 -410.11587 0 504700 -410.11587 -410.11587 0.039605308 0.021752014 -0.024212475 0.12127638 -410.11587 0 504800 -410.11587 -410.11587 0.049930839 0.27963704 -0.12346739 -0.0063771373 -410.11587 0 504900 -410.11587 -410.11587 4.0269075e-05 0.0015202585 -0.00081959504 -0.00057985626 -410.11587 0 505000 -410.11587 -410.11587 -1.2264371e-06 2.4729718e-06 -6.870888e-06 7.1860478e-07 -410.11587 0 505017 -410.11587 -410.11587 6.2736158e-09 1.236062e-07 -1.1581153e-07 1.1026171e-08 -410.11587 0 Loop time of 0.585485 on 1 procs for 578 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 = -410.111690954 -410.115871829 -410.115871829 Force two-norm initial, final = 0.879519 4.53766e-10 Force max component initial, final = 0.80777 1.23371e-10 Final line search alpha, max atom move = 1 1.23371e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45696 | 0.45696 | 0.45696 | 0.0 | 78.05 Neigh | 0.030356 | 0.030356 | 0.030356 | 0.0 | 5.18 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 4.66 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.10 Other | | 0.0702 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 505017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505017 -410.07725 -410.07725 162.42457 48.587178 -58.890636 497.57718 -410.07725 0 505100 -410.07828 -410.07828 -0.52106161 0.3849715 -0.7131942 -1.2349621 -410.07828 0 505200 -410.07829 -410.07829 0.58477876 0.85325908 0.26327373 0.63780345 -410.07829 0 505300 -410.07829 -410.07829 0.43030431 0.55990216 0.34225939 0.38875138 -410.07829 0 505400 -410.07829 -410.07829 -0.020822481 -0.043511192 -0.010662673 -0.0082935774 -410.07829 0 505500 -410.07829 -410.07829 -0.00030951901 -0.0010833513 -0.00098715207 0.0011419464 -410.07829 0 505600 -410.07829 -410.07829 -7.4746505e-06 0.00011335637 -6.9063406e-05 -6.671692e-05 -410.07829 0 505700 -410.07829 -410.07829 -4.5028762e-08 -5.8402112e-07 3.1493932e-07 1.3399552e-07 -410.07829 0 505800 -410.07829 -410.07829 5.7999369e-09 -2.2180224e-08 3.909513e-08 4.8490465e-10 -410.07829 0 505844 -410.07829 -410.07829 -2.9076686e-09 8.0614263e-10 1.3944807e-09 -1.0923629e-08 -410.07829 0 Loop time of 1.04713 on 1 procs for 827 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 = -410.077252651 -410.078287045 -410.078287045 Force two-norm initial, final = 0.450574 1.37418e-11 Force max component initial, final = 0.425976 9.35105e-12 Final line search alpha, max atom move = 1 9.35105e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87577 | 0.87577 | 0.87577 | 0.0 | 83.64 Neigh | 0.068188 | 0.068188 | 0.068188 | 0.0 | 6.51 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 2.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.08015 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 505844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505844 -409.99311 -409.99311 275.70348 -224.61749 27.670955 1024.057 -409.99311 0 505900 -409.99765 -409.99765 12.708763 75.824293 -62.713856 25.015851 -409.99765 0 506000 -409.99775 -409.99775 -1.92556 -1.9533836 -1.8397635 -1.9835331 -409.99775 0 506100 -409.99775 -409.99775 0.25401852 -2.327886 1.8732574 1.2166842 -409.99775 0 506200 -409.99775 -409.99775 0.031875967 0.42552391 -0.32049482 -0.0094011889 -409.99775 0 506300 -409.99775 -409.99775 0.12880859 0.12818521 0.14145201 0.11678856 -409.99775 0 506400 -409.99775 -409.99775 0.00046373597 -0.00028991687 0.0010494137 0.00063171112 -409.99775 0 506500 -409.99775 -409.99775 1.5898128e-06 4.6826074e-07 1.2354975e-06 3.06568e-06 -409.99775 0 506600 -409.99775 -409.99775 -1.5899765e-07 -1.5075788e-08 -4.3619064e-07 -2.5726507e-08 -409.99775 0 506642 -409.99775 -409.99775 3.4915021e-08 3.002238e-08 4.2274912e-08 3.2447772e-08 -409.99775 0 Loop time of 0.636644 on 1 procs for 798 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 = -409.993109191 -409.997753372 -409.997753372 Force two-norm initial, final = 0.94378 6.14038e-11 Force max component initial, final = 0.876811 3.62034e-11 Final line search alpha, max atom move = 1 3.62034e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51865 | 0.51865 | 0.51865 | 0.0 | 81.47 Neigh | 0.033751 | 0.033751 | 0.033751 | 0.0 | 5.30 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 3.38 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.12 Other | | 0.06184 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 506642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506642 -409.91952 -409.91952 282.27417 -180.91929 37.686033 990.05575 -409.91952 0 506700 -409.92354 -409.92354 -15.917468 -26.736775 -17.28652 -3.7291089 -409.92354 0 506800 -409.92368 -409.92368 -3.1415526 -1.5568622 -5.2368992 -2.6308963 -409.92368 0 506900 -409.92368 -409.92368 -0.79270502 -2.9782289 -0.076927124 0.67704095 -409.92368 0 507000 -409.92368 -409.92368 -0.040660105 -0.054345518 -0.036289542 -0.031345255 -409.92368 0 507100 -409.92368 -409.92368 0.0014641986 0.0016350052 0.0047992971 -0.0020417065 -409.92368 0 507200 -409.92368 -409.92368 0.0015222469 0.0037636174 0.00085902439 -5.5901126e-05 -409.92368 0 507300 -409.92368 -409.92368 3.7785916e-06 2.9152689e-06 5.8963204e-06 2.5241856e-06 -409.92368 0 507400 -409.92368 -409.92368 -2.0817952e-06 -2.384857e-06 -2.4945043e-06 -1.3660244e-06 -409.92368 0 507407 -409.92368 -409.92368 1.1030849e-06 1.3306953e-06 1.2755175e-06 7.0304176e-07 -409.92368 0 Loop time of 0.711564 on 1 procs for 765 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 = -409.919516852 -409.923683099 -409.923683099 Force two-norm initial, final = 0.904453 1.69284e-09 Force max component initial, final = 0.847895 1.1401e-09 Final line search alpha, max atom move = 1 1.1401e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58833 | 0.58833 | 0.58833 | 0.0 | 82.68 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 3.85 Comm | 0.036254 | 0.036254 | 0.036254 | 0.0 | 5.09 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.05868 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 63 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 : 507407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507407 -409.8562 -409.8562 273.28276 -124.06528 38.458897 905.45465 -409.8562 0 507500 -409.85956 -409.85956 1.4144175 2.1369199 1.6798544 0.42647839 -409.85956 0 507600 -409.85958 -409.85958 -2.1038934 -3.7602246 -3.9384548 1.3869991 -409.85958 0 507700 -409.85958 -409.85958 -1.142417 -0.91370892 0.091377427 -2.6049194 -409.85958 0 507800 -409.85958 -409.85958 -0.13245061 0.082933273 -0.32565428 -0.15463083 -409.85958 0 507900 -409.85958 -409.85958 -0.462957 -0.62735373 -0.33154775 -0.42996951 -409.85958 0 508000 -409.85958 -409.85958 -0.19055167 0.0031855317 -0.50479443 -0.070046111 -409.85958 0 508100 -409.85958 -409.85958 -0.033014962 -0.039660749 -0.041744348 -0.01763979 -409.85958 0 508200 -409.85958 -409.85958 0.018804837 0.043666498 0.0090938372 0.0036541765 -409.85958 0 508300 -409.85958 -409.85958 7.8024996e-05 0.00010078587 5.1146488e-05 8.2142631e-05 -409.85958 0 508400 -409.85958 -409.85958 3.1018715e-07 2.4775801e-07 4.8675604e-07 1.960474e-07 -409.85958 0 508486 -409.85958 -409.85958 -7.1589246e-10 1.1080845e-09 -3.675549e-10 -2.888207e-09 -409.85958 0 Loop time of 1.02733 on 1 procs for 1079 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 = -409.85620249 -409.859577885 -409.859577885 Force two-norm initial, final = 0.820032 5.37526e-12 Force max component initial, final = 0.775632 2.47381e-12 Final line search alpha, max atom move = 1 2.47381e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81155 | 0.81155 | 0.81155 | 0.0 | 79.00 Neigh | 0.027534 | 0.027534 | 0.027534 | 0.0 | 2.68 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 4.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.10 Other | | 0.1439 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 67 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 : 508486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508486 -409.80463 -409.80463 241.56637 -78.104313 28.035967 774.76747 -409.80463 0 508500 -409.80671 -409.80671 177.79018 77.759608 230.77225 224.83869 -409.80671 0 508600 -409.80705 -409.80705 6.1569197 74.226854 -8.5583551 -47.197739 -409.80705 0 508700 -409.80705 -409.80705 0.012441615 -0.9892683 0.48366125 0.5429319 -409.80705 0 508800 -409.80705 -409.80705 -0.062024267 -0.076546661 -0.030903648 -0.078622492 -409.80705 0 508900 -409.80705 -409.80705 -0.0049189443 0.052286122 -0.10446751 0.037424554 -409.80705 0 508955 -409.80705 -409.80705 0.00039102076 0.0006415365 0.00024353224 0.00028799356 -409.80705 0 Loop time of 0.406071 on 1 procs for 469 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 = -409.804631569 -409.807054233 -409.807054233 Force two-norm initial, final = 0.69762 1.22246e-06 Force max component initial, final = 0.663844 5.49852e-07 Final line search alpha, max atom move = 1 5.49852e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 81.16 Neigh | 0.021454 | 0.021454 | 0.021454 | 0.0 | 5.28 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.04008 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 52 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 : 508955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508955 -409.76476 -409.76476 191.8917 -52.905952 12.595658 615.9854 -409.76476 0 509000 -409.76621 -409.76621 -3.8221921 -22.404571 -2.2404257 13.178421 -409.76621 0 509100 -409.76626 -409.76626 0.39895349 -2.4177895 2.0970695 1.5175805 -409.76626 0 509200 -409.76626 -409.76626 -1.2977607 -0.29724736 -0.7976496 -2.7983852 -409.76626 0 509300 -409.76626 -409.76626 -0.45349716 0.4731019 -0.48814371 -1.3454497 -409.76626 0 509400 -409.76626 -409.76626 -0.017421973 -0.019173936 -0.018823606 -0.014268378 -409.76626 0 509417 -409.76626 -409.76626 0.00071946473 0.00091190059 0.0015237575 -0.00027726388 -409.76626 0 Loop time of 0.542573 on 1 procs for 462 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 = -409.764756462 -409.766263354 -409.766263354 Force two-norm initial, final = 0.552854 4.7246e-06 Force max component initial, final = 0.52791 1.30614e-06 Final line search alpha, max atom move = 1 1.30614e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4391 | 0.4391 | 0.4391 | 0.0 | 80.93 Neigh | 0.016047 | 0.016047 | 0.016047 | 0.0 | 2.96 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.32 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.07427 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 509417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509417 -409.73631 -409.73631 136.39976 -38.888598 1.0764623 447.01143 -409.73631 0 509500 -409.73708 -409.73708 -0.23421301 0.004856278 -4.9638791 4.2563838 -409.73708 0 509600 -409.73708 -409.73708 0.23659337 -0.018519258 1.1638333 -0.4355339 -409.73708 0 509700 -409.73708 -409.73708 0.16309165 0.012655282 0.19786654 0.27875314 -409.73708 0 509800 -409.73708 -409.73708 0.001379485 0.0052390538 0.01207759 -0.013178189 -409.73708 0 509900 -409.73708 -409.73708 0.0016177768 0.00095488698 0.0010095767 0.0028888666 -409.73708 0 509972 -409.73708 -409.73708 0.00015934188 -0.0026657249 0.001597203 0.0015465475 -409.73708 0 Loop time of 0.474908 on 1 procs for 555 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 = -409.736308727 -409.737082773 -409.737082773 Force two-norm initial, final = 0.400269 3.37632e-06 Force max component initial, final = 0.383163 2.28534e-06 Final line search alpha, max atom move = 1 2.28534e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40319 | 0.40319 | 0.40319 | 0.0 | 84.90 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 3.04 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 3.03 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.04225 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 509972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509972 -409.7198 -409.7198 84.307532 -21.717839 -2.3246246 276.96506 -409.7198 0 510000 -409.72006 -409.72006 -12.315147 -26.906368 4.7530469 -14.792121 -409.72006 0 510100 -409.72008 -409.72008 -0.065954933 -0.18904654 0.1929685 -0.20178676 -409.72008 0 510200 -409.72008 -409.72008 0.40503014 0.54035146 0.29052932 0.38420965 -409.72008 0 510300 -409.72008 -409.72008 0.0046487861 0.019851138 -0.043754739 0.037849959 -409.72008 0 510400 -409.72008 -409.72008 -9.9643021e-05 -0.00010492361 -0.0001074004 -8.6605051e-05 -409.72008 0 510500 -409.72008 -409.72008 1.1987911e-07 3.6760988e-07 2.0948853e-08 -2.8921388e-08 -409.72008 0 510537 -409.72008 -409.72008 1.6227336e-09 -3.0784148e-09 1.3088222e-09 6.6377933e-09 -409.72008 0 Loop time of 0.598197 on 1 procs for 565 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 = -409.719800095 -409.720081218 -409.720081218 Force two-norm initial, final = 0.246828 8.86324e-12 Force max component initial, final = 0.237435 5.69023e-12 Final line search alpha, max atom move = 1 5.69023e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49788 | 0.49788 | 0.49788 | 0.0 | 83.23 Neigh | 0.0072246 | 0.0072246 | 0.0072246 | 0.0 | 1.21 Comm | 0.01595 | 0.01595 | 0.01595 | 0.0 | 2.67 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.07641 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 510537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510537 -409.71617 -409.71617 39.815388 10.17027 -0.12239049 109.39828 -409.71617 0 510600 -409.71621 -409.71621 0.27183881 -5.6489443 0.44030562 6.0241551 -409.71621 0 510700 -409.71621 -409.71621 -0.007702734 0.029105219 -0.19316561 0.14095218 -409.71621 0 510800 -409.71621 -409.71621 1.3537291e-05 -0.0029174196 0.0033759984 -0.00041796693 -409.71621 0 510900 -409.71621 -409.71621 3.9608703e-05 9.7167059e-05 -6.5016411e-05 8.6675461e-05 -409.71621 0 511000 -409.71621 -409.71621 3.3828924e-08 3.9181151e-08 3.849305e-08 2.381257e-08 -409.71621 0 511025 -409.71621 -409.71621 -1.4854838e-08 -7.6880662e-09 -2.5402716e-08 -1.1473731e-08 -409.71621 0 Loop time of 0.392039 on 1 procs for 488 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 = -409.716168062 -409.716207428 -409.716207428 Force two-norm initial, final = 0.096759 2.87082e-11 Force max component initial, final = 0.0937918 2.17798e-11 Final line search alpha, max atom move = 1 2.17798e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3365 | 0.3365 | 0.3365 | 0.0 | 85.83 Neigh | 0.0029204 | 0.0029204 | 0.0029204 | 0.0 | 0.74 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 3.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.13 Other | | 0.03945 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 511025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511025 -409.72554 -409.72554 -3.3165759 44.962681 3.3193363 -58.231745 -409.72554 0 511100 -409.72558 -409.72558 -1.144458 2.1996347 -5.169379 -0.46362962 -409.72558 0 511200 -409.72559 -409.72559 1.040276 0.80033893 1.709759 0.61073021 -409.72559 0 511300 -409.72559 -409.72559 -0.14118699 0.061722703 -1.2319424 0.74665873 -409.72559 0 511400 -409.72559 -409.72559 0.0064335981 0.044272698 -0.037661559 0.012689656 -409.72559 0 511500 -409.72559 -409.72559 0.00011719991 9.361005e-05 -2.3198137e-05 0.0002811878 -409.72559 0 511600 -409.72559 -409.72559 6.6774826e-06 9.1630922e-06 4.8015548e-06 6.0678008e-06 -409.72559 0 511700 -409.72559 -409.72559 -7.1631766e-09 -3.5081867e-08 -2.5274674e-08 3.8867011e-08 -409.72559 0 511777 -409.72559 -409.72559 -2.303844e-09 -1.1717539e-09 2.1169606e-10 -5.9514742e-09 -409.72559 0 Loop time of 0.9873 on 1 procs for 752 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 = -409.725541874 -409.725585559 -409.725585559 Force two-norm initial, final = 0.0697019 8.21825e-12 Force max component initial, final = 0.0499263 5.10271e-12 Final line search alpha, max atom move = 1 5.10271e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8627 | 0.8627 | 0.8627 | 0.0 | 87.38 Neigh | 0.0048912 | 0.0048912 | 0.0048912 | 0.0 | 0.50 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 1.99 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.09917 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 511777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511777 -409.74684 -409.74684 -56.936965 58.628661 3.4324581 -232.87201 -409.74684 0 511800 -409.74712 -409.74712 5.9313553 6.350623 4.7694815 6.6739613 -409.74712 0 511900 -409.74714 -409.74714 -0.87874038 -1.6792452 -2.0835289 1.126553 -409.74714 0 512000 -409.74714 -409.74714 -0.23869844 -1.3272959 0.55659326 0.054607338 -409.74714 0 512100 -409.74714 -409.74714 -0.30037497 -0.49911902 -0.084845266 -0.31716062 -409.74714 0 512200 -409.74714 -409.74714 7.8597901e-05 0.0025182814 -0.0043973275 0.0021148398 -409.74714 0 512300 -409.74714 -409.74714 1.846623e-06 -2.1859213e-06 -5.136131e-07 8.2394034e-06 -409.74714 0 512400 -409.74714 -409.74714 -1.2759134e-08 1.3096268e-07 1.6045976e-07 -3.2969985e-07 -409.74714 0 512444 -409.74714 -409.74714 1.463217e-10 4.9178176e-09 1.2273994e-08 -1.6752846e-08 -409.74714 0 Loop time of 0.64824 on 1 procs for 667 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 = -409.746839296 -409.747139267 -409.747139267 Force two-norm initial, final = 0.218183 2.16518e-11 Force max component initial, final = 0.199656 1.43638e-11 Final line search alpha, max atom move = 1 1.43638e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54028 | 0.54028 | 0.54028 | 0.0 | 83.35 Neigh | 0.028757 | 0.028757 | 0.028757 | 0.0 | 4.44 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.05966 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 512444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512444 -409.77885 -409.77885 -120.53568 57.977173 -3.1480225 -416.4362 -409.77885 0 512500 -409.77966 -409.77966 -2.5138944 -5.2408591 -1.2680389 -1.032785 -409.77966 0 512600 -409.77968 -409.77968 -0.17291879 1.1665814 -2.4710498 0.78571202 -409.77968 0 512700 -409.77968 -409.77968 -0.076723689 -0.12548516 -0.078862716 -0.025823187 -409.77968 0 512800 -409.77968 -409.77968 -3.8820527e-05 -8.9798338e-05 1.921972e-05 -4.5882962e-05 -409.77968 0 512900 -409.77968 -409.77968 -6.3915944e-08 -4.2960223e-08 -5.7016767e-08 -9.1770842e-08 -409.77968 0 512987 -409.77968 -409.77968 5.3598883e-09 4.2631004e-09 -3.8448227e-10 1.2201047e-08 -409.77968 0 Loop time of 0.453351 on 1 procs for 543 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 = -409.778852893 -409.779680846 -409.779680846 Force two-norm initial, final = 0.378552 1.40363e-11 Force max component initial, final = 0.357017 1.04607e-11 Final line search alpha, max atom move = 1 1.04607e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37333 | 0.37333 | 0.37333 | 0.0 | 82.35 Neigh | 0.01917 | 0.01917 | 0.01917 | 0.0 | 4.23 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 3.34 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.13 Other | | 0.04504 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 512987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512987 -409.82149 -409.82149 -188.52488 57.196718 -17.314289 -605.45706 -409.82149 0 513000 -409.82289 -409.82289 20.325689 -92.201368 217.20076 -64.022324 -409.82289 0 513100 -409.82313 -409.82313 -4.872809 -0.017026108 -6.7547544 -7.8466466 -409.82313 0 513200 -409.82313 -409.82313 -3.6233973 -6.4914091 -1.9592757 -2.4195071 -409.82313 0 513300 -409.82313 -409.82313 -0.76176255 -1.6150319 0.83008539 -1.5003412 -409.82313 0 513400 -409.82313 -409.82313 -0.053515855 -0.14098151 -0.22217351 0.20260746 -409.82313 0 513500 -409.82313 -409.82313 -0.097992077 -0.088590566 -0.097441006 -0.10794466 -409.82313 0 513600 -409.82313 -409.82313 -0.0023388019 -0.0036757574 -0.0025651676 -0.00077548064 -409.82313 0 513654 -409.82313 -409.82313 -4.7946502e-05 -0.00014464683 8.5859674e-05 -8.5052351e-05 -409.82313 0 Loop time of 0.676021 on 1 procs for 667 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 = -409.821491039 -409.823131465 -409.823131465 Force two-norm initial, final = 0.544985 3.39946e-07 Force max component initial, final = 0.519006 1.23964e-07 Final line search alpha, max atom move = 1 1.23964e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57065 | 0.57065 | 0.57065 | 0.0 | 84.41 Neigh | 0.022891 | 0.022891 | 0.022891 | 0.0 | 3.39 Comm | 0.018531 | 0.018531 | 0.018531 | 0.0 | 2.74 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.06314 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 513654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513654 -409.87559 -409.87559 -248.12483 69.493863 -32.644337 -781.22401 -409.87559 0 513700 -409.87817 -409.87817 -3.2939715 -5.0550449 -6.9348415 2.1079717 -409.87817 0 513800 -409.87825 -409.87825 0.18815817 0.56258278 0.82130585 -0.81941413 -409.87825 0 513900 -409.87825 -409.87825 -0.15375212 -0.55898844 0.41551002 -0.31777792 -409.87825 0 514000 -409.87825 -409.87825 -0.057603335 0.22472357 -0.29699262 -0.10054096 -409.87825 0 514100 -409.87825 -409.87825 -0.0052607062 -0.0081238558 -0.0066229741 -0.0010352886 -409.87825 0 514200 -409.87825 -409.87825 1.0146522e-05 -0.00015597873 0.00030162627 -0.00011520798 -409.87825 0 514300 -409.87825 -409.87825 -9.2828758e-09 -1.6240452e-06 1.0537148e-06 5.4248179e-07 -409.87825 0 514388 -409.87825 -409.87825 3.7597139e-09 1.1316e-09 -8.6263882e-09 1.877393e-08 -409.87825 0 Loop time of 0.799941 on 1 procs for 734 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 = -409.875594497 -409.878253836 -409.878253836 Force two-norm initial, final = 0.701227 1.88856e-11 Force max component initial, final = 0.669556 1.60919e-11 Final line search alpha, max atom move = 1 1.60919e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66234 | 0.66234 | 0.66234 | 0.0 | 82.80 Neigh | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.72 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.66 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.08564 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 514388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514388 -409.9415 -409.9415 -284.13006 102.87015 -40.433332 -914.82701 -409.9415 0 514400 -409.94451 -409.94451 -17.176133 -27.330605 -19.210943 -4.9868521 -409.94451 0 514500 -409.94515 -409.94515 -1.5550382 12.409235 1.3080858 -18.382436 -409.94515 0 514600 -409.94516 -409.94516 1.2633649 0.87023157 1.6304904 1.2893729 -409.94516 0 514700 -409.94516 -409.94516 -0.067593933 -0.45624648 0.23267978 0.020784898 -409.94516 0 514800 -409.94516 -409.94516 -0.037443444 0.30545515 -0.26529954 -0.15248594 -409.94516 0 514900 -409.94516 -409.94516 0.00073702231 0.00050315263 0.0010914454 0.00061646887 -409.94516 0 515000 -409.94516 -409.94516 7.9238405e-06 -4.7120247e-05 1.9343456e-05 5.1548313e-05 -409.94516 0 515100 -409.94516 -409.94516 2.2909837e-08 1.9342985e-08 6.3078042e-08 -1.3691517e-08 -409.94516 0 515162 -409.94516 -409.94516 3.0079561e-08 3.2586349e-08 1.5900799e-08 4.1751536e-08 -409.94516 0 Loop time of 1.15988 on 1 procs for 774 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 = -409.941501622 -409.94516216 -409.94516216 Force two-norm initial, final = 0.822591 4.77201e-11 Force max component initial, final = 0.783877 3.57798e-11 Final line search alpha, max atom move = 1 3.57798e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91948 | 0.91948 | 0.91948 | 0.0 | 79.27 Neigh | 0.075126 | 0.075126 | 0.075126 | 0.0 | 6.48 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.85 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.07 Other | | 0.1311 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 515162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515162 -410.01766 -410.01766 -293.41242 146.4801 -36.888564 -989.82881 -410.01766 0 515200 -410.02189 -410.02189 -11.548888 -30.498462 13.535955 -17.684158 -410.02189 0 515300 -410.02207 -410.02207 -0.45069424 0.044370933 0.051774347 -1.448228 -410.02207 0 515400 -410.02207 -410.02207 1.3010227 2.4745205 0.57263057 0.85591684 -410.02207 0 515500 -410.02207 -410.02207 0.0322546 0.061617653 0.10899213 -0.073845981 -410.02207 0 515600 -410.02207 -410.02207 0.00079194003 0.0004075632 0.0011593323 0.00080892464 -410.02207 0 515674 -410.02207 -410.02207 2.3878992e-06 1.133602e-05 2.3086377e-06 -6.4809599e-06 -410.02207 0 Loop time of 0.590505 on 1 procs for 512 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 = -410.017664866 -410.02207 -410.02207 Force two-norm initial, final = 0.894625 1.22098e-08 Force max component initial, final = 0.847916 9.70637e-09 Final line search alpha, max atom move = 1 9.70637e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43979 | 0.43979 | 0.43979 | 0.0 | 74.48 Neigh | 0.029873 | 0.029873 | 0.029873 | 0.0 | 5.06 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 5.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.10 Other | | 0.08812 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 515674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515674 -410.10042 -410.10042 -284.76944 180.82449 -26.799333 -1008.3335 -410.10042 0 515700 -410.10483 -410.10483 -8.8973435 90.31266 -78.896277 -38.108413 -410.10483 0 515800 -410.10515 -410.10515 -11.065581 -9.375998 -18.283716 -5.5370278 -410.10515 0 515900 -410.10518 -410.10518 1.63742 1.2189601 1.6652328 2.028067 -410.10518 0 516000 -410.10518 -410.10518 -0.17977671 0.23717864 -2.4554764 1.6789677 -410.10518 0 516100 -410.10518 -410.10518 -0.064067126 -0.075534779 -0.056189301 -0.060477297 -410.10518 0 516200 -410.10518 -410.10518 -0.00087467752 -7.4919766e-05 -0.0012501391 -0.0012989738 -410.10518 0 516300 -410.10518 -410.10518 -3.0716623e-05 -4.000854e-05 -2.2338544e-05 -2.9802786e-05 -410.10518 0 516400 -410.10518 -410.10518 3.3919934e-09 -2.8502781e-09 1.5464933e-08 -2.4386751e-09 -410.10518 0 516462 -410.10518 -410.10518 -3.3289215e-11 4.0680514e-10 -2.1714537e-09 1.6647809e-09 -410.10518 0 Loop time of 0.680031 on 1 procs for 788 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 = -410.100418934 -410.105182298 -410.105182298 Force two-norm initial, final = 0.91715 5.43245e-12 Force max component initial, final = 0.863534 1.85919e-12 Final line search alpha, max atom move = 1 1.85919e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54603 | 0.54603 | 0.54603 | 0.0 | 80.30 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 6.63 Comm | 0.023254 | 0.023254 | 0.023254 | 0.0 | 3.42 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06474 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 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 : 516462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516462 -410.18461 -410.18461 -271.65151 184.06992 -18.983923 -980.04054 -410.18461 0 516500 -410.18905 -410.18905 12.603476 23.549127 8.7070627 5.5542373 -410.18905 0 516600 -410.1893 -410.1893 0.62883373 1.8510722 -1.492989 1.528418 -410.1893 0 516700 -410.1893 -410.1893 -2.2798381 -0.98064434 -2.5021161 -3.3567539 -410.1893 0 516800 -410.1893 -410.1893 -0.083611923 -0.72278263 -0.32196586 0.79391272 -410.1893 0 516900 -410.1893 -410.1893 0.0020621501 -0.040853225 -0.022513079 0.069552754 -410.1893 0 517000 -410.1893 -410.1893 -0.000104204 0.0012288739 -0.0011028453 -0.00043864061 -410.1893 0 517100 -410.1893 -410.1893 1.578939e-05 -8.6444061e-06 2.1584245e-06 5.3854151e-05 -410.1893 0 517163 -410.1893 -410.1893 2.0506354e-07 2.1629311e-07 1.3106748e-07 2.6783002e-07 -410.1893 0 Loop time of 0.792274 on 1 procs for 701 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 = -410.184608802 -410.189299996 -410.189299996 Force two-norm initial, final = 0.894252 7.15854e-10 Force max component initial, final = 0.83909 2.29362e-10 Final line search alpha, max atom move = 1 2.29362e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65632 | 0.65632 | 0.65632 | 0.0 | 82.84 Neigh | 0.04632 | 0.04632 | 0.04632 | 0.0 | 5.85 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.11 Other | | 0.06567 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 96 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 : 517163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517163 -410.26425 -410.26425 -260.65068 144.74059 -19.76143 -906.93121 -410.26425 0 517200 -410.26816 -410.26816 -24.143698 -37.317372 20.165855 -55.279576 -410.26816 0 517300 -410.26839 -410.26839 -1.3232679 -2.9976602 2.6789229 -3.6510664 -410.26839 0 517400 -410.26839 -410.26839 -0.86909742 -1.1627485 1.3961376 -2.8406813 -410.26839 0 517500 -410.26839 -410.26839 -0.22517166 -0.0099404727 -0.32520293 -0.34037156 -410.26839 0 517572 -410.26839 -410.26839 -0.10516283 0.012626597 -0.13427379 -0.19384129 -410.26839 0 Loop time of 0.755559 on 1 procs for 409 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 = -410.264249893 -410.268390509 -410.268390509 Force two-norm initial, final = 0.824956 0.000204624 Force max component initial, final = 0.77631 0.000165959 Final line search alpha, max atom move = 1 0.000165959 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58002 | 0.58002 | 0.58002 | 0.0 | 76.77 Neigh | 0.11537 | 0.11537 | 0.11537 | 0.0 | 15.27 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 3.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.06 Other | | 0.03532 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 517572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517572 -410.33281 -410.33281 -241.87704 73.029132 -23.526165 -775.13407 -410.33281 0 517600 -410.3357 -410.3357 -50.700078 -82.437828 -59.236866 -10.425539 -410.3357 0 517700 -410.33588 -410.33588 -0.62405152 -0.30969022 -0.5454089 -1.0170554 -410.33588 0 517800 -410.33588 -410.33588 -0.055513478 0.05521215 -0.16569391 -0.056058668 -410.33588 0 517900 -410.33588 -410.33588 -0.0030612667 0.0025250622 -0.0072811588 -0.0044277035 -410.33588 0 518000 -410.33588 -410.33588 4.4965367e-09 1.1230303e-08 -4.1708529e-09 6.4301594e-09 -410.33588 0 518072 -410.33588 -410.33588 -3.0493162e-08 -1.2867204e-08 -3.7461564e-08 -4.1150718e-08 -410.33588 0 Loop time of 0.538186 on 1 procs for 500 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 = -410.332812489 -410.335879561 -410.335879561 Force two-norm initial, final = 0.700288 5.05535e-11 Force max component initial, final = 0.663346 3.52223e-11 Final line search alpha, max atom move = 1 3.52223e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42279 | 0.42279 | 0.42279 | 0.0 | 78.56 Neigh | 0.04425 | 0.04425 | 0.04425 | 0.0 | 8.22 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.75 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.05571 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 518072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518072 -410.38341 -410.38341 -197.71183 -10.273426 -16.102383 -566.75968 -410.38341 0 518100 -410.38492 -410.38492 -7.5055258 0.1804004 -3.5865521 -19.110426 -410.38492 0 518200 -410.38506 -410.38506 -3.7880674 -1.3789405 -12.535138 2.5498761 -410.38506 0 518300 -410.38506 -410.38506 -0.75160581 -0.18714315 -1.1494453 -0.91822901 -410.38506 0 518400 -410.38506 -410.38506 0.0012838883 -0.0020773352 -0.018939647 0.024868648 -410.38506 0 518500 -410.38506 -410.38506 -0.00064895735 -0.00093974613 -0.0009332187 -7.3907231e-05 -410.38506 0 518600 -410.38506 -410.38506 -5.291014e-06 -4.1284688e-06 -5.1818895e-06 -6.5626838e-06 -410.38506 0 518700 -410.38506 -410.38506 -7.9386014e-09 1.1182417e-08 -1.4439313e-08 -2.0558908e-08 -410.38506 0 518727 -410.38506 -410.38506 2.1840871e-08 4.8132069e-09 2.7141248e-08 3.3568157e-08 -410.38506 0 Loop time of 0.673443 on 1 procs for 655 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383407598 -410.385058867 -410.385058867 Force two-norm initial, final = 0.510288 4.91334e-11 Force max component initial, final = 0.484924 2.87245e-11 Final line search alpha, max atom move = 1 2.87245e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53373 | 0.53373 | 0.53373 | 0.0 | 79.25 Neigh | 0.047338 | 0.047338 | 0.047338 | 0.0 | 7.03 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 2.81 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.07262 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 518727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518727 -410.41 -410.41 -123.63696 -91.498235 8.6958928 -288.10854 -410.41 0 518800 -410.41045 -410.41045 3.4916293 -0.42166528 3.2376078 7.6589455 -410.41045 0 518900 -410.41045 -410.41045 0.26313467 0.61582946 0.17462109 -0.001046529 -410.41045 0 519000 -410.41045 -410.41045 0.16077658 0.005624926 0.3784159 0.098288902 -410.41045 0 519100 -410.41045 -410.41045 0.0007277278 -0.0024472989 0.030915046 -0.026284564 -410.41045 0 519200 -410.41045 -410.41045 1.3397149e-06 1.9926814e-06 1.2901736e-06 7.3628968e-07 -410.41045 0 519300 -410.41045 -410.41045 -8.7190104e-08 -1.7246037e-07 -3.5538475e-08 -5.3571469e-08 -410.41045 0 519373 -410.41045 -410.41045 1.234679e-08 6.6840081e-09 1.7747639e-08 1.2608723e-08 -410.41045 0 Loop time of 0.66506 on 1 procs for 646 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 = -410.410000152 -410.410450488 -410.410450488 Force two-norm initial, final = 0.271746 2.17173e-11 Force max component initial, final = 0.246469 1.51806e-11 Final line search alpha, max atom move = 1 1.51806e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54653 | 0.54653 | 0.54653 | 0.0 | 82.18 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 2.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 2.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.08581 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 519373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519373 -410.40975 -410.40975 -31.736565 -164.09835 46.998428 21.89023 -410.40975 0 519400 -410.4098 -410.4098 0.75779389 0.57210212 -1.2288745 2.9301541 -410.4098 0 519500 -410.4098 -410.4098 0.0073814915 -0.10085529 0.38910291 -0.26610315 -410.4098 0 519600 -410.4098 -410.4098 -2.6249625e-05 0.00095863777 -0.00051861105 -0.0005187756 -410.4098 0 519700 -410.4098 -410.4098 3.8763928e-07 1.4595903e-05 -2.2640181e-06 -1.1168967e-05 -410.4098 0 519800 -410.4098 -410.4098 -5.486786e-08 -4.1357607e-08 -1.9780031e-07 7.4554334e-08 -410.4098 0 519850 -410.4098 -410.4098 5.6116786e-09 3.7239186e-09 7.810621e-09 5.3004962e-09 -410.4098 0 Loop time of 0.488026 on 1 procs for 477 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409749748 -410.409799263 -410.409799263 Force two-norm initial, final = 0.14941 1.4553e-11 Force max component initial, final = 0.140368 6.68052e-12 Final line search alpha, max atom move = 1 6.68052e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42997 | 0.42997 | 0.42997 | 0.0 | 88.10 Neigh | 0.0036967 | 0.0036967 | 0.0036967 | 0.0 | 0.76 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.04083 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 519850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519850 -410.38452 -410.38452 56.609855 -224.04886 89.076383 304.80204 -410.38452 0 519900 -410.38503 -410.38503 2.9916202 2.856126 0.012534277 6.1062003 -410.38503 0 520000 -410.38504 -410.38504 1.3033982 -1.5285597 1.6287059 3.8100484 -410.38504 0 520100 -410.38504 -410.38504 -0.1548527 -0.00075021995 -0.27816782 -0.18564006 -410.38504 0 520200 -410.38504 -410.38504 0.0034120449 -0.014242546 0.093475177 -0.068996496 -410.38504 0 520249 -410.38504 -410.38504 0.0026320878 0.0054442403 0.0044268464 -0.0019748233 -410.38504 0 Loop time of 0.352531 on 1 procs for 399 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 = -410.384519681 -410.385038657 -410.385038657 Force two-norm initial, final = 0.344813 7.74115e-06 Force max component initial, final = 0.260718 4.658e-06 Final line search alpha, max atom move = 1 4.658e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29306 | 0.29306 | 0.29306 | 0.0 | 83.13 Neigh | 0.01127 | 0.01127 | 0.01127 | 0.0 | 3.20 Comm | 0.011671 | 0.011671 | 0.011671 | 0.0 | 3.31 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.14 Other | | 0.03597 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 520249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520249 -410.33997 -410.33997 123.46667 -268.70176 124.29493 514.80686 -410.33997 0 520300 -410.34133 -410.34133 -4.0382992 -3.0600558 -7.698775 -1.3560669 -410.34133 0 520400 -410.34135 -410.34135 0.77151248 0.91496789 0.84262238 0.55694717 -410.34135 0 520500 -410.34135 -410.34135 0.0035382788 -0.01305878 0.0225412 0.0011324158 -410.34135 0 520600 -410.34135 -410.34135 0.0022953283 -0.0016723971 0.0040534078 0.0045049742 -410.34135 0 520700 -410.34135 -410.34135 1.8387078e-07 -3.0197674e-07 -3.3402393e-07 1.187613e-06 -410.34135 0 520749 -410.34135 -410.34135 -1.4905605e-09 3.0313826e-09 -7.8920822e-09 3.8901803e-10 -410.34135 0 Loop time of 0.452715 on 1 procs for 500 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 = -410.339971914 -410.341351476 -410.341351476 Force two-norm initial, final = 0.530838 1.5052e-11 Force max component initial, final = 0.44037 6.75087e-12 Final line search alpha, max atom move = 1 6.75087e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37074 | 0.37074 | 0.37074 | 0.0 | 81.89 Neigh | 0.023346 | 0.023346 | 0.023346 | 0.0 | 5.16 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.11 Other | | 0.04313 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 53 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 : 520749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520749 -410.28324 -410.28324 166.2224 -292.00429 146.03248 644.639 -410.28324 0 520800 -410.28531 -410.28531 -2.7487709 11.321436 -4.5270923 -15.040656 -410.28531 0 520900 -410.28535 -410.28535 -6.6149652 -7.2433131 -11.206702 -1.3948809 -410.28535 0 521000 -410.28535 -410.28535 -3.1398827 -0.26154677 -2.8430244 -6.3150769 -410.28535 0 521100 -410.28535 -410.28535 -1.1811193 -0.91220476 -1.4809805 -1.1501728 -410.28535 0 521200 -410.28535 -410.28535 0.078392892 0.64554398 -0.43639098 0.026025672 -410.28535 0 521300 -410.28535 -410.28535 0.22275617 0.17691775 0.24479609 0.24655469 -410.28535 0 521400 -410.28535 -410.28535 0.042916188 0.04633759 0.026669205 0.055741768 -410.28535 0 521500 -410.28535 -410.28535 4.4018389e-05 1.8469004e-05 -2.7339949e-05 0.00014092611 -410.28535 0 521552 -410.28535 -410.28535 1.2780425e-05 1.4994394e-05 7.5500284e-06 1.5796853e-05 -410.28535 0 Loop time of 0.79611 on 1 procs for 803 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.283239279 -410.285349251 -410.285349251 Force two-norm initial, final = 0.647966 2.0123e-08 Force max component initial, final = 0.55148 1.35117e-08 Final line search alpha, max atom move = 1 1.35117e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65304 | 0.65304 | 0.65304 | 0.0 | 82.03 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 2.80 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.11 Other | | 0.09667 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 521552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521552 -410.22124 -410.22124 192.72248 -286.1436 152.61923 711.69182 -410.22124 0 521600 -410.22364 -410.22364 -15.13048 1.5848172 -11.925438 -35.050818 -410.22364 0 521700 -410.22372 -410.22372 1.8280538 3.6629398 -2.4314157 4.2526373 -410.22372 0 521800 -410.22372 -410.22372 2.4152266 0.47663805 2.6747106 4.0943313 -410.22372 0 521900 -410.22372 -410.22372 1.0381137 1.6436885 -0.54130581 2.0119586 -410.22372 0 522000 -410.22372 -410.22372 0.3819155 0.55159314 -0.303109 0.89726234 -410.22372 0 522100 -410.22372 -410.22372 0.0057696911 0.0097096686 -0.030448396 0.0380478 -410.22372 0 522200 -410.22372 -410.22372 1.5835606e-05 -0.00019943867 -1.1179924e-05 0.00025812541 -410.22372 0 522300 -410.22372 -410.22372 2.3228666e-05 4.1196083e-05 4.4653386e-05 -1.6163471e-05 -410.22372 0 522340 -410.22372 -410.22372 -1.280288e-07 -2.4557443e-07 -7.790001e-08 -6.0611966e-08 -410.22372 0 Loop time of 0.688724 on 1 procs for 788 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 = -410.221240678 -410.223719837 -410.223719837 Force two-norm initial, final = 0.70196 2.35995e-10 Force max component initial, final = 0.608918 2.10197e-10 Final line search alpha, max atom move = 1 2.10197e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56845 | 0.56845 | 0.56845 | 0.0 | 82.54 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 3.85 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 3.38 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.13 Other | | 0.06942 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 522340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522340 -410.16004 -410.16004 210.84259 -243.83071 147.52878 728.82969 -410.16004 0 522400 -410.16249 -410.16249 0.50306742 -1.0054021 5.6378514 -3.1232471 -410.16249 0 522500 -410.16251 -410.16251 0.43697314 0.58688772 0.99897549 -0.27494379 -410.16251 0 522600 -410.16251 -410.16251 -0.25419298 -0.30507251 -0.39252785 -0.06497859 -410.16251 0 522700 -410.16251 -410.16251 0.00066477146 -0.018036561 -0.0023206731 0.022351549 -410.16251 0 522800 -410.16251 -410.16251 0.0013662512 -0.0031312773 -0.00048066874 0.0077106998 -410.16251 0 522900 -410.16251 -410.16251 0.00078822728 0.0055711845 -0.00016074556 -0.0030457571 -410.16251 0 523000 -410.16251 -410.16251 1.342938e-05 7.2900396e-06 5.4576722e-06 2.7540428e-05 -410.16251 0 523100 -410.16251 -410.16251 -3.533195e-06 -7.3767335e-06 -2.437206e-07 -2.9791309e-06 -410.16251 0 523200 -410.16251 -410.16251 2.1394736e-08 2.5347905e-08 3.2044237e-08 6.7920654e-09 -410.16251 0 523237 -410.16251 -410.16251 2.2844852e-09 2.3235985e-09 3.7209131e-09 8.0894386e-10 -410.16251 0 Loop time of 1.05804 on 1 procs for 897 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 = -410.160041329 -410.16251394 -410.16251394 Force two-norm initial, final = 0.70217 4.27244e-12 Force max component initial, final = 0.623673 3.18435e-12 Final line search alpha, max atom move = 1 3.18435e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9184 | 0.9184 | 0.9184 | 0.0 | 86.80 Neigh | 0.017785 | 0.017785 | 0.017785 | 0.0 | 1.68 Comm | 0.024777 | 0.024777 | 0.024777 | 0.0 | 2.34 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.09 Other | | 0.09593 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 40 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 : 523237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523237 -410.1045 -410.1045 223.89803 -163.53315 135.27728 699.94995 -410.1045 0 523300 -410.10664 -410.10664 -5.6636526 5.115962 3.4806719 -25.587592 -410.10664 0 523400 -410.10666 -410.10666 -2.6486864 -3.5205624 -2.3528674 -2.0726295 -410.10666 0 523500 -410.10666 -410.10666 0.31426025 0.37121528 0.30108573 0.27047972 -410.10666 0 523600 -410.10666 -410.10666 -0.016005015 -0.029709409 -0.044738521 0.026432885 -410.10666 0 523700 -410.10666 -410.10666 -1.7733887e-07 -2.7461179e-06 1.3791334e-06 8.3496797e-07 -410.10666 0 523800 -410.10666 -410.10666 -3.7936929e-09 -7.1307296e-08 4.7987976e-08 1.1938241e-08 -410.10666 0 523859 -410.10666 -410.10666 2.8838283e-08 3.921806e-08 3.5214846e-08 1.2081941e-08 -410.10666 0 Loop time of 1.02926 on 1 procs for 622 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 = -410.104496678 -410.106662794 -410.106662794 Force two-norm initial, final = 0.655928 4.69465e-11 Force max component initial, final = 0.599059 3.35761e-11 Final line search alpha, max atom move = 1 3.35761e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84195 | 0.84195 | 0.84195 | 0.0 | 81.80 Neigh | 0.046413 | 0.046413 | 0.046413 | 0.0 | 4.51 Comm | 0.03941 | 0.03941 | 0.03941 | 0.0 | 3.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.1007 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 523859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523859 -410.058 -410.058 223.55424 -71.637216 116.82501 625.47493 -410.058 0 523900 -410.05956 -410.05956 1.7589707 -0.17434674 -2.5461773 7.9974361 -410.05956 0 524000 -410.05965 -410.05965 -0.26280162 -0.12290151 -0.30462918 -0.36087418 -410.05965 0 524100 -410.05965 -410.05965 -0.1049605 -0.20974778 -0.0005842331 -0.10454948 -410.05965 0 524200 -410.05965 -410.05965 -0.09780144 0.2724456 -0.36914916 -0.19670076 -410.05965 0 524300 -410.05965 -410.05965 -0.007684117 -0.0057420844 -0.0048677735 -0.012442493 -410.05965 0 524400 -410.05965 -410.05965 -1.098788e-05 -0.00019357437 0.0003279749 -0.00016736417 -410.05965 0 524500 -410.05965 -410.05965 -9.7387149e-06 -1.0349532e-05 -5.7208609e-06 -1.3145751e-05 -410.05965 0 524577 -410.05965 -410.05965 1.6058778e-06 2.5667634e-06 2.380922e-06 -1.3005214e-07 -410.05965 0 Loop time of 0.674061 on 1 procs for 718 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 = -410.057996966 -410.059653348 -410.059653348 Force two-norm initial, final = 0.573623 3.03371e-09 Force max component initial, final = 0.535414 2.19775e-09 Final line search alpha, max atom move = 1 2.19775e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53825 | 0.53825 | 0.53825 | 0.0 | 79.85 Neigh | 0.042862 | 0.042862 | 0.042862 | 0.0 | 6.36 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 2.93 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.07238 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 524577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524577 -410.02249 -410.02249 197.66367 -8.483527 91.331272 510.14327 -410.02249 0 524600 -410.02347 -410.02347 -38.489075 -53.072394 -91.053129 28.658298 -410.02347 0 524700 -410.02355 -410.02355 0.1003517 0.206196 -1.2959485 1.3908076 -410.02355 0 524800 -410.02355 -410.02355 0.58910531 0.23794606 1.0858837 0.4434862 -410.02355 0 524900 -410.02355 -410.02355 0.19731041 0.19845511 0.06462195 0.32885416 -410.02355 0 525000 -410.02355 -410.02355 -0.37269767 -0.29582038 -0.36513873 -0.45713391 -410.02355 0 525023 -410.02355 -410.02355 -0.0011373798 -0.028955171 0.02790121 -0.0023581775 -410.02355 0 Loop time of 0.367021 on 1 procs for 446 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 = -410.022491463 -410.023549157 -410.023549157 Force two-norm initial, final = 0.463227 3.60727e-05 Force max component initial, final = 0.436768 2.47951e-05 Final line search alpha, max atom move = 1 2.47951e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30416 | 0.30416 | 0.30416 | 0.0 | 82.87 Neigh | 0.014196 | 0.014196 | 0.014196 | 0.0 | 3.87 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.32 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.0359 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 525023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525023 -409.9988 -409.9988 145.94469 9.7081752 60.485332 367.64057 -409.9988 0 525100 -409.99931 -409.99931 3.084219 2.1085027 2.6671287 4.4770256 -409.99931 0 525200 -409.99932 -409.99932 0.81097167 0.58252661 1.1990835 0.65130487 -409.99932 0 525300 -409.99932 -409.99932 -0.21274786 -0.32844921 -0.17395026 -0.13584411 -409.99932 0 525400 -409.99932 -409.99932 -0.047455075 -0.057268561 -0.048896766 -0.036199896 -409.99932 0 525500 -409.99932 -409.99932 -1.2359347e-06 6.7529159e-06 9.5290593e-06 -1.9989779e-05 -409.99932 0 525600 -409.99932 -409.99932 1.4175402e-07 1.9914361e-07 2.1783256e-07 8.2858924e-09 -409.99932 0 525672 -409.99932 -409.99932 2.2243332e-09 7.8706879e-09 3.5668697e-09 -4.7645579e-09 -409.99932 0 Loop time of 0.628088 on 1 procs for 649 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 = -409.998804764 -409.999317617 -409.999317617 Force two-norm initial, final = 0.331526 8.65753e-12 Force max component initial, final = 0.314812 6.74057e-12 Final line search alpha, max atom move = 1 6.74057e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53388 | 0.53388 | 0.53388 | 0.0 | 85.00 Neigh | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.25 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.11 Other | | 0.05469 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 525672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525672 -409.9872 -409.9872 86.226131 12.527758 30.119462 216.03117 -409.9872 0 525700 -409.98734 -409.98734 -7.932265 -10.254196 0.46588828 -14.008487 -409.98734 0 525800 -409.98735 -409.98735 0.92905107 0.530554 1.0550771 1.2015221 -409.98735 0 525900 -409.98735 -409.98735 -0.0156974 -0.0083819979 -0.013145801 -0.025564401 -409.98735 0 526000 -409.98735 -409.98735 -0.015260322 -0.031396071 -0.021803102 0.0074182079 -409.98735 0 526100 -409.98735 -409.98735 -2.6091778e-05 0.00029282015 0.00027690435 -0.00064799984 -409.98735 0 526200 -409.98735 -409.98735 4.6849017e-08 4.0644257e-08 5.8947045e-08 4.095575e-08 -409.98735 0 526275 -409.98735 -409.98735 2.1362463e-09 1.4080732e-09 4.8945689e-09 1.0609686e-10 -409.98735 0 Loop time of 0.644887 on 1 procs for 603 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 = -409.987195889 -409.987345658 -409.987345658 Force two-norm initial, final = 0.19243 9.40901e-12 Force max component initial, final = 0.18501 4.19208e-12 Final line search alpha, max atom move = 1 4.19208e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53663 | 0.53663 | 0.53663 | 0.0 | 83.21 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 4.43 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 2.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.0619 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 32 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 : 526275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526275 -409.98771 -409.98771 31.432124 26.870742 3.2966617 64.128969 -409.98771 0 526300 -409.98772 -409.98772 -0.68023092 -1.0676279 -1.1538077 0.1807429 -409.98772 0 526400 -409.98772 -409.98772 -0.23864041 -1.0723349 1.2722633 -0.9158496 -409.98772 0 526500 -409.98772 -409.98772 -0.067941855 -0.097631199 -0.033271587 -0.072922778 -409.98772 0 526563 -409.98772 -409.98772 -0.0029512285 -0.0017202125 -0.0040185197 -0.0031149534 -409.98772 0 Loop time of 0.234332 on 1 procs for 288 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 = -409.987706513 -409.98772147 -409.98772147 Force two-norm initial, final = 0.0612575 5.03036e-06 Force max component initial, final = 0.0549242 3.44185e-06 Final line search alpha, max atom move = 1 3.44185e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19651 | 0.19651 | 0.19651 | 0.0 | 83.86 Neigh | 0.0061922 | 0.0061922 | 0.0061922 | 0.0 | 2.64 Comm | 0.0077255 | 0.0077255 | 0.0077255 | 0.0 | 3.30 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.16 Other | | 0.02347 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 526563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526563 -410.00007 -410.00007 -29.358455 29.391285 -23.496541 -93.970109 -410.00007 0 526600 -410.00018 -410.00018 -5.5533081 -3.5466236 -2.6441026 -10.469198 -410.00018 0 526700 -410.00019 -410.00019 -1.2566588 -2.3108043 -1.8644209 0.40524891 -410.00019 0 526800 -410.00019 -410.00019 -0.77041813 -0.64048723 -1.6487932 -0.021973927 -410.00019 0 526900 -410.00019 -410.00019 -0.37107466 -0.78489758 0.044834351 -0.37316075 -410.00019 0 527000 -410.00019 -410.00019 0.010545999 0.012774908 0.012575566 0.0062875214 -410.00019 0 527056 -410.00019 -410.00019 -0.0015783029 -0.0039939518 0.00024166575 -0.00098262267 -410.00019 0 Loop time of 0.401017 on 1 procs for 493 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 = -410.00007258 -410.000186003 -410.000186003 Force two-norm initial, final = 0.0995626 3.61565e-06 Force max component initial, final = 0.0804839 3.4206e-06 Final line search alpha, max atom move = 1 3.4206e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34007 | 0.34007 | 0.34007 | 0.0 | 84.80 Neigh | 0.0060632 | 0.0060632 | 0.0060632 | 0.0 | 1.51 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.04122 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 527056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527056 -410.02383 -410.02383 -97.473197 17.269095 -51.921496 -257.76719 -410.02383 0 527100 -410.02427 -410.02427 5.0140973 -1.3865178 20.741675 -4.3128653 -410.02427 0 527200 -410.02429 -410.02429 3.2783803 0.79830277 1.858464 7.1783741 -410.02429 0 527300 -410.02429 -410.02429 0.47622128 -0.18178358 0.81263908 0.79780833 -410.02429 0 527400 -410.02429 -410.02429 0.13044737 0.29288825 0.12136035 -0.022906489 -410.02429 0 527500 -410.02429 -410.02429 0.00095417011 0.0009990771 0.00096738075 0.00089605246 -410.02429 0 527599 -410.02429 -410.02429 -5.2984892e-07 -8.7155024e-07 -3.1613889e-07 -4.0185762e-07 -410.02429 0 Loop time of 0.595519 on 1 procs for 543 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 = -410.023831494 -410.024286001 -410.024286001 Force two-norm initial, final = 0.243499 1.44933e-09 Force max component initial, final = 0.220767 7.46369e-10 Final line search alpha, max atom move = 1 7.46369e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49129 | 0.49129 | 0.49129 | 0.0 | 82.50 Neigh | 0.028793 | 0.028793 | 0.028793 | 0.0 | 4.83 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 4.20 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.04974 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 527599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527599 -410.05853 -410.05853 -152.25398 32.050813 -77.718295 -411.09447 -410.05853 0 527600 -410.05857 -410.05857 117.67208 187.45823 134.81026 30.747751 -410.05857 0 527700 -410.05951 -410.05951 1.4312389 5.3951723 -1.0442825 -0.057173197 -410.05951 0 527800 -410.05951 -410.05951 0.72888509 0.76597717 1.2972176 0.12346053 -410.05951 0 527900 -410.05951 -410.05951 0.8116025 0.12608054 0.87269218 1.4360348 -410.05951 0 528000 -410.05951 -410.05951 0.51790824 0.3196082 0.55710194 0.67701459 -410.05951 0 528100 -410.05951 -410.05951 0.0026682165 0.0030955115 0.0017612282 0.0031479097 -410.05951 0 528200 -410.05951 -410.05951 9.1733969e-07 -6.8090938e-07 -1.0272466e-06 4.4601751e-06 -410.05951 0 528300 -410.05951 -410.05951 2.357126e-08 6.0583521e-08 3.2417894e-09 6.8884703e-09 -410.05951 0 528400 -410.05951 -410.05951 1.4850318e-08 -4.7896466e-08 3.7724789e-08 5.4722631e-08 -410.05951 0 528454 -410.05951 -410.05951 -7.20729e-10 2.6783417e-10 1.6052222e-09 -4.0352434e-09 -410.05951 0 Loop time of 0.901263 on 1 procs for 855 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 = -410.058531893 -410.05951374 -410.05951374 Force two-norm initial, final = 0.381953 4.9176e-12 Force max component initial, final = 0.352054 3.45583e-12 Final line search alpha, max atom move = 1 3.45583e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7468 | 0.7468 | 0.7468 | 0.0 | 82.86 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 2.74 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.1045 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 528454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528454 -410.10336 -410.10336 -181.53493 88.993886 -96.958811 -536.63987 -410.10336 0 528500 -410.10486 -410.10486 13.393674 3.3749791 -2.9404643 39.746508 -410.10486 0 528600 -410.10492 -410.10492 -6.2647148 3.1075299 -4.7008536 -17.200821 -410.10492 0 528700 -410.10493 -410.10493 1.2530364 -0.17687662 2.8178747 1.118111 -410.10493 0 528800 -410.10493 -410.10493 0.95658184 1.8960399 -0.23555657 1.2092622 -410.10493 0 528900 -410.10493 -410.10493 -0.0018319143 0.0085587793 -0.017564821 0.003510299 -410.10493 0 529000 -410.10493 -410.10493 0.006099968 0.0053853005 0.0068490868 0.0060655167 -410.10493 0 529100 -410.10493 -410.10493 -0.0013502984 0.016429141 -0.015658437 -0.0048215993 -410.10493 0 529109 -410.10493 -410.10493 -0.00067211612 -0.0023809404 0.0022742189 -0.0019096268 -410.10493 0 Loop time of 1.00812 on 1 procs for 655 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103359956 -410.104926405 -410.104926405 Force two-norm initial, final = 0.499341 4.9273e-06 Force max component initial, final = 0.459507 2.03821e-06 Final line search alpha, max atom move = 1 2.03821e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72832 | 0.72832 | 0.72832 | 0.0 | 72.24 Neigh | 0.12517 | 0.12517 | 0.12517 | 0.0 | 12.42 Comm | 0.032421 | 0.032421 | 0.032421 | 0.0 | 3.22 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.08 Other | | 0.1213 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 102 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 : 529109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529109 -410.15653 -410.15653 -191.77644 160.25633 -110.94861 -624.63703 -410.15653 0 529200 -410.15857 -410.15857 -5.0924411 18.729469 2.2482528 -36.255045 -410.15857 0 529300 -410.15861 -410.15861 3.7710894 9.526074 3.8853649 -2.0981708 -410.15861 0 529400 -410.15861 -410.15861 0.92091401 1.2528849 1.7922794 -0.28242226 -410.15861 0 529500 -410.15861 -410.15861 0.028982935 0.0061892197 0.03028732 0.050472265 -410.15861 0 529600 -410.15861 -410.15861 0.00059870544 0.0014975976 -0.00063747301 0.00093599173 -410.15861 0 529700 -410.15861 -410.15861 4.6274331e-06 6.5736628e-06 5.0235555e-06 2.285081e-06 -410.15861 0 529744 -410.15861 -410.15861 1.5228092e-06 -6.6349815e-06 -7.5408569e-07 1.1957495e-05 -410.15861 0 Loop time of 0.765848 on 1 procs for 635 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 = -410.156533712 -410.158608641 -410.158608641 Force two-norm initial, final = 0.588678 1.1756e-08 Force max component initial, final = 0.534768 1.02383e-08 Final line search alpha, max atom move = 1 1.02383e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61767 | 0.61767 | 0.61767 | 0.0 | 80.65 Neigh | 0.04666 | 0.04666 | 0.04666 | 0.0 | 6.09 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 2.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.07873 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 94 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 : 529744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529744 -410.21492 -410.21492 -193.81982 212.8645 -122.34137 -671.98258 -410.21492 0 529800 -410.21721 -410.21721 -41.628331 -61.03409 -76.221041 12.370139 -410.21721 0 529900 -410.2173 -410.2173 -0.80603928 -1.2308235 0.41010773 -1.5974021 -410.2173 0 530000 -410.2173 -410.2173 -0.41376213 -0.39172641 -0.62424896 -0.225311 -410.2173 0 530100 -410.2173 -410.2173 0.0064849367 -0.11287452 -0.13494881 0.26727814 -410.2173 0 530200 -410.2173 -410.2173 -0.073469598 -0.05489875 -0.088567468 -0.076942575 -410.2173 0 530256 -410.2173 -410.2173 -0.013942034 -0.0095241693 -0.019387819 -0.012914113 -410.2173 0 Loop time of 0.54306 on 1 procs for 512 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 = -410.214915127 -410.217304211 -410.217304211 Force two-norm initial, final = 0.641727 2.22376e-05 Force max component initial, final = 0.575202 1.65936e-05 Final line search alpha, max atom move = 1 1.65936e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4252 | 0.4252 | 0.4252 | 0.0 | 78.30 Neigh | 0.053709 | 0.053709 | 0.053709 | 0.0 | 9.89 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 3.12 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.10 Other | | 0.04656 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 530256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530256 -410.27392 -410.27392 -187.96635 239.25655 -130.60086 -672.55474 -410.27392 0 530300 -410.27622 -410.27622 -73.468859 -62.022856 -51.564794 -106.81893 -410.27622 0 530400 -410.2763 -410.2763 -2.0833459 0.42188568 -2.4256653 -4.246258 -410.2763 0 530500 -410.2763 -410.2763 -0.94780553 -1.9054379 0.092503518 -1.0304822 -410.2763 0 530600 -410.2763 -410.2763 -0.18187739 -0.037410923 -0.21336777 -0.29485347 -410.2763 0 530700 -410.2763 -410.2763 -0.08795705 -0.075951215 -0.11238001 -0.075539925 -410.2763 0 530725 -410.2763 -410.2763 0.017149452 -0.00029413112 0.02559517 0.026147316 -410.2763 0 Loop time of 0.42086 on 1 procs for 469 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 = -410.273918723 -410.276298199 -410.276298199 Force two-norm initial, final = 0.649248 3.15062e-05 Force max component initial, final = 0.575591 2.23814e-05 Final line search alpha, max atom move = 1 2.23814e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.343 | 0.343 | 0.343 | 0.0 | 81.50 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 4.56 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 3.47 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04347 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 530725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530725 -410.32756 -410.32756 -163.71257 248.33732 -129.73312 -609.74189 -410.32756 0 530800 -410.32947 -410.32947 5.2824217 3.8724772 12.606214 -0.63142626 -410.32947 0 530900 -410.32949 -410.32949 0.3853661 2.8821743 -2.305578 0.57950204 -410.32949 0 531000 -410.3295 -410.3295 0.059977974 0.10510025 2.2380527 -2.163219 -410.3295 0 531100 -410.3295 -410.3295 -0.0099727219 -0.076120905 0.09728548 -0.05108274 -410.3295 0 531200 -410.3295 -410.3295 -0.0017181662 -0.0092880427 -0.0036758239 0.0078093679 -410.3295 0 531300 -410.3295 -410.3295 0.00026207737 0.00021424886 0.00029049874 0.0002814845 -410.3295 0 531400 -410.3295 -410.3295 -1.1068214e-06 -3.3798519e-07 -1.4527769e-06 -1.529702e-06 -410.3295 0 531500 -410.3295 -410.3295 -7.5481419e-08 -7.8150295e-08 -6.1873188e-08 -8.6420775e-08 -410.3295 0 531505 -410.3295 -410.3295 7.1653739e-08 5.9671259e-08 1.1276967e-07 4.2520292e-08 -410.3295 0 Loop time of 0.72951 on 1 procs for 780 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 = -410.327564622 -410.32949538 -410.32949538 Force two-norm initial, final = 0.59835 1.1587e-10 Force max component initial, final = 0.521747 9.64901e-11 Final line search alpha, max atom move = 1 9.64901e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59472 | 0.59472 | 0.59472 | 0.0 | 81.52 Neigh | 0.031472 | 0.031472 | 0.031472 | 0.0 | 4.31 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 3.46 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.13 Other | | 0.07693 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 66 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 : 531505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531505 -410.36866 -410.36866 -113.74741 240.40121 -115.78765 -465.85579 -410.36866 0 531600 -410.36977 -410.36977 4.5627545 16.682536 -3.0478788 0.053606115 -410.36977 0 531700 -410.36977 -410.36977 0.18621913 0.23654882 0.25394116 0.068167415 -410.36977 0 531800 -410.36977 -410.36977 0.0057903934 -0.0098908344 0.047375575 -0.02011356 -410.36977 0 531900 -410.36977 -410.36977 1.3431614e-05 1.3592528e-05 1.3742571e-05 1.2959742e-05 -410.36977 0 532000 -410.36977 -410.36977 -2.4738697e-09 2.4571127e-08 -3.6052797e-08 4.0600613e-09 -410.36977 0 532031 -410.36977 -410.36977 5.2306026e-09 9.9267851e-09 2.3823006e-09 3.382722e-09 -410.36977 0 Loop time of 0.504623 on 1 procs for 526 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 = -410.368659563 -410.369767786 -410.369767786 Force two-norm initial, final = 0.476166 1.21501e-11 Force max component initial, final = 0.398569 8.49004e-12 Final line search alpha, max atom move = 1 8.49004e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 82.02 Neigh | 0.018523 | 0.018523 | 0.018523 | 0.0 | 3.67 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 3.43 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.13 Other | | 0.05411 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 532031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532031 -410.38987 -410.38987 -39.350463 210.19509 -90.437254 -237.80923 -410.38987 0 532100 -410.39016 -410.39016 2.08957 9.0684226 -3.7506792 0.95096649 -410.39016 0 532200 -410.39017 -410.39017 1.2654841 3.7077195 2.5908203 -2.5020874 -410.39017 0 532300 -410.39017 -410.39017 0.79599153 -1.6934761 1.6347254 2.4467253 -410.39017 0 532400 -410.39017 -410.39017 0.21722713 0.64146405 -0.038758733 0.048976059 -410.39017 0 532500 -410.39017 -410.39017 -0.0047516518 -0.0046147903 -0.0041470941 -0.0054930711 -410.39017 0 532544 -410.39017 -410.39017 -4.5591819e-05 -0.00011467598 0.00051619889 -0.00053829837 -410.39017 0 Loop time of 0.465028 on 1 procs for 513 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 = -410.389871886 -410.390170594 -410.390170594 Force two-norm initial, final = 0.289124 1.67257e-06 Force max component initial, final = 0.203441 4.6055e-07 Final line search alpha, max atom move = 1 4.6055e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.374 | 0.374 | 0.374 | 0.0 | 80.42 Neigh | 0.026731 | 0.026731 | 0.026731 | 0.0 | 5.75 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.49 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.13 Other | | 0.04741 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 532544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532544 -410.38589 -410.38589 48.863047 153.87005 -60.083105 52.802193 -410.38589 0 532600 -410.38597 -410.38597 2.5072804 -1.9220104 5.1431245 4.3007271 -410.38597 0 532700 -410.38597 -410.38597 0.87069842 1.3570931 1.418314 -0.16331185 -410.38597 0 532800 -410.38597 -410.38597 0.22401986 0.11397095 0.47544251 0.082646108 -410.38597 0 532900 -410.38597 -410.38597 0.06010399 0.81224752 -0.51502769 -0.11690785 -410.38597 0 533000 -410.38597 -410.38597 0.0068134224 0.0087940822 0.0085195199 0.0031266653 -410.38597 0 533100 -410.38597 -410.38597 0.0017961081 0.0010537088 0.002391518 0.0019430974 -410.38597 0 533200 -410.38597 -410.38597 6.6134196e-05 -0.00032340644 0.00078811022 -0.00026630119 -410.38597 0 533300 -410.38597 -410.38597 -6.2758433e-06 -4.6392513e-05 -6.3778268e-05 9.1343251e-05 -410.38597 0 533383 -410.38597 -410.38597 5.7039166e-09 5.4138946e-09 9.5146744e-09 2.1831808e-09 -410.38597 0 Loop time of 0.717446 on 1 procs for 839 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 = -410.385894398 -410.385968655 -410.385968655 Force two-norm initial, final = 0.152362 1.34547e-11 Force max component initial, final = 0.131628 8.14021e-12 Final line search alpha, max atom move = 1 8.14021e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60772 | 0.60772 | 0.60772 | 0.0 | 84.71 Neigh | 0.0062647 | 0.0062647 | 0.0062647 | 0.0 | 0.87 Comm | 0.024169 | 0.024169 | 0.024169 | 0.0 | 3.37 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.14 Other | | 0.07812 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 14 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 : 533383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533383 -410.35562 -410.35562 135.26355 74.845768 -31.962841 362.90771 -410.35562 0 533400 -410.35628 -410.35628 25.035103 25.26114 53.127298 -3.2831272 -410.35628 0 533500 -410.35637 -410.35637 -1.5741423 -1.8957302 -1.4772702 -1.3494265 -410.35637 0 533600 -410.35638 -410.35638 0.01054675 -0.099439934 0.087142302 0.043937882 -410.35638 0 533700 -410.35638 -410.35638 -0.002869169 -0.0033541108 -0.0018663532 -0.0033870429 -410.35638 0 533800 -410.35638 -410.35638 -6.5625707e-07 3.6064118e-06 3.2803475e-05 -3.8378658e-05 -410.35638 0 533858 -410.35638 -410.35638 -3.8785289e-08 -3.2646635e-08 -3.7178389e-08 -4.6530841e-08 -410.35638 0 Loop time of 0.418975 on 1 procs for 475 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 = -410.355615423 -410.356375517 -410.356375517 Force two-norm initial, final = 0.338188 7.87642e-11 Force max component initial, final = 0.310461 3.98039e-11 Final line search alpha, max atom move = 1 3.98039e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34001 | 0.34001 | 0.34001 | 0.0 | 81.15 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 4.82 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 3.48 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.13 Other | | 0.04355 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 533858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533858 -410.30257 -410.30257 203.36139 -18.001199 -11.256595 639.34197 -410.30257 0 533900 -410.30459 -410.30459 -16.862117 -32.983899 -2.8606979 -14.741754 -410.30459 0 534000 -410.30468 -410.30468 1.3773042 5.6295058 0.6567944 -2.1543876 -410.30468 0 534100 -410.30468 -410.30468 -0.24165765 -0.16752852 -0.50100957 -0.056434871 -410.30468 0 534200 -410.30468 -410.30468 -0.23797104 -0.083928942 -0.55861436 -0.071369828 -410.30468 0 534300 -410.30468 -410.30468 0.007097639 0.15219256 0.055188852 -0.18608849 -410.30468 0 534400 -410.30468 -410.30468 0.00084116504 0.0013710227 0.00078774207 0.00036473031 -410.30468 0 534500 -410.30468 -410.30468 -2.3594958e-05 -0.00039408191 8.0163513e-05 0.00024313353 -410.30468 0 534600 -410.30468 -410.30468 -2.6221373e-08 9.7840374e-08 1.122321e-07 -2.887366e-07 -410.30468 0 534700 -410.30468 -410.30468 -6.5999619e-09 -5.1400451e-09 -3.2783996e-09 -1.1381441e-08 -410.30468 0 534765 -410.30468 -410.30468 3.3296362e-09 5.2965324e-09 1.4048419e-09 3.2875343e-09 -410.30468 0 Loop time of 0.827359 on 1 procs for 907 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 = -410.302571953 -410.304677185 -410.304677185 Force two-norm initial, final = 0.579791 5.84e-12 Force max component initial, final = 0.547002 4.53281e-12 Final line search alpha, max atom move = 1 4.53281e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6834 | 0.6834 | 0.6834 | 0.0 | 82.60 Neigh | 0.026631 | 0.026631 | 0.026631 | 0.0 | 3.22 Comm | 0.028097 | 0.028097 | 0.028097 | 0.0 | 3.40 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.13 Other | | 0.08795 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 534765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534765 -410.23315 -410.23315 241.8674 -114.17231 -0.040328397 839.81485 -410.23315 0 534800 -410.23648 -410.23648 -4.7654663 -8.0661002 -1.582115 -4.6481836 -410.23648 0 534900 -410.23661 -410.23661 -2.8925524 -7.3293375 -2.2747791 0.92645942 -410.23661 0 535000 -410.23661 -410.23661 -0.4360254 -0.2063646 -0.57673106 -0.52498054 -410.23661 0 535100 -410.23661 -410.23661 -0.67187228 -1.3260642 0.0011818261 -0.69073444 -410.23661 0 535200 -410.23661 -410.23661 -0.055053212 -0.055241608 -0.069192322 -0.040725705 -410.23661 0 535300 -410.23661 -410.23661 -0.0040314782 -0.0094668215 0.0073471837 -0.0099747969 -410.23661 0 535400 -410.23661 -410.23661 -6.1818175e-07 2.2498812e-05 1.4935083e-05 -3.928844e-05 -410.23661 0 535500 -410.23661 -410.23661 -2.2826467e-08 2.3228893e-06 2.4913677e-06 -4.8827364e-06 -410.23661 0 535542 -410.23661 -410.23661 -3.57587e-08 -1.7785083e-08 -5.2046125e-08 -3.7444894e-08 -410.23661 0 Loop time of 0.67224 on 1 procs for 777 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 = -410.233145467 -410.236612034 -410.236612034 Force two-norm initial, final = 0.766586 6.3257e-11 Force max component initial, final = 0.718633 4.45438e-11 Final line search alpha, max atom move = 1 4.45438e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55108 | 0.55108 | 0.55108 | 0.0 | 81.98 Neigh | 0.028694 | 0.028694 | 0.028694 | 0.0 | 4.27 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 3.40 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.13 Other | | 0.06864 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 67 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 : 535542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535542 -410.15412 -410.15412 256.41665 -194.41253 6.2157268 957.44674 -410.15412 0 535600 -410.15839 -410.15839 1.3965545 10.186176 4.6740534 -10.670566 -410.15839 0 535700 -410.15849 -410.15849 -0.36991028 -0.0086847495 -0.79307958 -0.30796653 -410.15849 0 535800 -410.15849 -410.15849 0.0073925055 -0.092089913 -0.021066391 0.13533382 -410.15849 0 535900 -410.15849 -410.15849 -0.13230016 -0.20066235 -0.15153664 -0.0447015 -410.15849 0 536000 -410.15849 -410.15849 -2.7247648e-05 0.00012331123 0.00036250287 -0.00056755705 -410.15849 0 536100 -410.15849 -410.15849 -1.5272513e-05 -1.6509211e-05 -1.6886793e-05 -1.2421534e-05 -410.15849 0 536200 -410.15849 -410.15849 -1.8166405e-07 -6.4188731e-08 -2.3454247e-07 -2.4626095e-07 -410.15849 0 536261 -410.15849 -410.15849 -4.3317731e-09 -1.3735662e-08 3.5533489e-09 -2.8130062e-09 -410.15849 0 Loop time of 0.665451 on 1 procs for 719 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 = -410.154121431 -410.158489513 -410.158489513 Force two-norm initial, final = 0.882384 1.26236e-11 Force max component initial, final = 0.819444 1.17611e-11 Final line search alpha, max atom move = 1 1.17611e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5499 | 0.5499 | 0.5499 | 0.0 | 82.64 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.30 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 3.39 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.13 Other | | 0.07002 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 536261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536261 -410.07165 -410.07165 264.93609 -233.7861 15.307217 1013.2872 -410.07165 0 536300 -410.07616 -410.07616 0.34045933 17.791048 -2.6376917 -14.131979 -410.07616 0 536400 -410.07638 -410.07638 -6.8995252 -2.305838 -16.333744 -2.0589939 -410.07638 0 536500 -410.07638 -410.07638 -0.041451928 -0.40428491 -0.5425836 0.82251272 -410.07638 0 536600 -410.07638 -410.07638 0.02641733 0.036030445 0.016083966 0.02713758 -410.07638 0 536633 -410.07638 -410.07638 -0.00012757722 0.0019211297 -0.0032614162 0.00095755484 -410.07638 0 Loop time of 0.295399 on 1 procs for 372 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 = -410.071646492 -410.076377866 -410.076377866 Force two-norm initial, final = 0.937726 3.65502e-06 Force max component initial, final = 0.867409 2.79237e-06 Final line search alpha, max atom move = 1 2.79237e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23671 | 0.23671 | 0.23671 | 0.0 | 80.13 Neigh | 0.020508 | 0.020508 | 0.020508 | 0.0 | 6.94 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 3.55 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.12 Other | | 0.02726 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 47 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 : 536633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536633 -410.04102 -410.04102 144.89215 48.429811 -79.495258 465.74189 -410.04102 0 536700 -410.0419 -410.0419 -15.302422 -47.011713 -10.101542 11.205989 -410.0419 0 536800 -410.04191 -410.04191 1.2060398 2.3008479 1.8049269 -0.48765553 -410.04191 0 536900 -410.04191 -410.04191 0.8328047 2.0313059 -0.050233617 0.51734179 -410.04191 0 537000 -410.04191 -410.04191 0.12201621 0.24751028 0.018581467 0.099956883 -410.04191 0 537100 -410.04191 -410.04191 0.0063812691 0.0037755373 0.016223384 -0.00085511446 -410.04191 0 537200 -410.04191 -410.04191 0.00089226453 0.00051380682 0.0010660336 0.0010969532 -410.04191 0 537300 -410.04191 -410.04191 0.00018377317 0.00033157389 0.00012330728 9.6438326e-05 -410.04191 0 537400 -410.04191 -410.04191 2.7286256e-08 4.5133612e-07 3.763011e-07 -7.4577845e-07 -410.04191 0 537490 -410.04191 -410.04191 1.0531208e-09 2.1224972e-09 -3.5651544e-09 4.6020196e-09 -410.04191 0 Loop time of 0.706626 on 1 procs for 857 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 = -410.041023481 -410.041905944 -410.041905944 Force two-norm initial, final = 0.42407 7.08228e-12 Force max component initial, final = 0.398776 3.94004e-12 Final line search alpha, max atom move = 1 3.94004e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58804 | 0.58804 | 0.58804 | 0.0 | 83.22 Neigh | 0.021016 | 0.021016 | 0.021016 | 0.0 | 2.97 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 3.40 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.12 Other | | 0.0725 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 537490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537490 -409.95442 -409.95442 294.23356 -211.15324 21.600832 1072.2531 -409.95442 0 537500 -409.95857 -409.95857 8.7843529 -31.641491 293.04591 -235.05136 -409.95857 0 537600 -409.95942 -409.95942 -12.672422 -12.22676 -19.819556 -5.9709502 -409.95942 0 537700 -409.95942 -409.95942 0.25887325 0.1190994 0.40795765 0.24956271 -409.95942 0 537800 -409.95942 -409.95942 0.19387056 0.12267189 0.14687958 0.31206022 -409.95942 0 537900 -409.95942 -409.95942 -0.18737847 0.74715741 -0.66648241 -0.64281041 -409.95942 0 538000 -409.95942 -409.95942 0.00028390029 0.00015388004 0.0011773789 -0.00047955809 -409.95942 0 538100 -409.95942 -409.95942 -3.9944296e-06 1.4103808e-05 -1.0562899e-05 -1.5524198e-05 -409.95942 0 538200 -409.95942 -409.95942 9.9824698e-09 -1.44426e-07 2.6382098e-07 -8.944757e-08 -409.95942 0 538296 -409.95942 -409.95942 1.0592228e-09 5.8640454e-09 1.6089298e-09 -4.2953068e-09 -409.95942 0 Loop time of 0.641901 on 1 procs for 806 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 = -409.954416308 -409.959420666 -409.959420666 Force two-norm initial, final = 0.983181 8.86361e-12 Force max component initial, final = 0.918191 5.02386e-12 Final line search alpha, max atom move = 1 5.02386e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52846 | 0.52846 | 0.52846 | 0.0 | 82.33 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 4.17 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 3.40 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.13 Other | | 0.06388 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 65 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 : 538296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538296 -409.88033 -409.88033 294.90454 -169.49507 32.336576 1021.8721 -409.88033 0 538300 -409.8822 -409.8822 -812.1803 -971.58897 -1641.7762 176.82429 -409.8822 0 538400 -409.88471 -409.88471 -3.4050505 0.64044421 -1.5138352 -9.3417605 -409.88471 0 538500 -409.88471 -409.88471 -0.43136128 1.7169801 -0.36066156 -2.6504024 -409.88471 0 538600 -409.88471 -409.88471 -0.1312296 0.42750192 -0.33523886 -0.48595186 -409.88471 0 538700 -409.88471 -409.88471 0.00046478847 -0.0059484652 0.00031835866 0.007024472 -409.88471 0 538790 -409.88471 -409.88471 3.3428765e-05 6.2850669e-05 -0.0002013609 0.00023879653 -409.88471 0 Loop time of 0.437443 on 1 procs for 494 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 = -409.880334722 -409.884712363 -409.884712363 Force two-norm initial, final = 0.930199 7.74874e-07 Force max component initial, final = 0.875268 2.04507e-07 Final line search alpha, max atom move = 1 2.04507e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34965 | 0.34965 | 0.34965 | 0.0 | 79.93 Neigh | 0.02755 | 0.02755 | 0.02755 | 0.0 | 6.30 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 3.51 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.0443 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 62 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 : 538790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538790 -409.81734 -409.81734 278.37135 -118.76536 32.967149 920.91227 -409.81734 0 538800 -409.82017 -409.82017 -11.592486 -75.678896 245.52234 -204.6209 -409.82017 0 538900 -409.82079 -409.82079 2.9013343 -21.819241 23.334695 7.188549 -409.82079 0 539000 -409.8208 -409.8208 -0.23019976 0.25952243 -0.97307374 0.022952013 -409.8208 0 539100 -409.8208 -409.8208 -0.33434665 -0.083236534 -0.35600894 -0.56379448 -409.8208 0 539200 -409.8208 -409.8208 0.01440434 0.076570449 0.0089817237 -0.042339152 -409.8208 0 539300 -409.8208 -409.8208 0.03710663 0.13546228 0.0027656279 -0.026908022 -409.8208 0 539400 -409.8208 -409.8208 0.012581841 0.0070063261 0.022931886 0.0078073093 -409.8208 0 539500 -409.8208 -409.8208 0.015180576 0.012752676 0.017111749 0.015677304 -409.8208 0 539503 -409.8208 -409.8208 -0.0011319312 -0.0013289308 -0.0011154221 -0.00095144061 -409.8208 0 Loop time of 0.65476 on 1 procs for 713 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 = -409.81734388 -409.820804704 -409.820804704 Force two-norm initial, final = 0.83264 2.59286e-06 Force max component initial, final = 0.788998 1.13899e-06 Final line search alpha, max atom move = 1 1.13899e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53831 | 0.53831 | 0.53831 | 0.0 | 82.22 Neigh | 0.033537 | 0.033537 | 0.033537 | 0.0 | 5.12 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 3.21 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.12 Other | | 0.06098 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 75 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 : 539503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539503 -409.76638 -409.76638 238.23807 -82.11514 20.156823 776.67252 -409.76638 0 539600 -409.7688 -409.7688 -4.5851012 -3.9378874 -4.9389062 -4.8785101 -409.7688 0 539700 -409.7688 -409.7688 -0.22891131 0.33674319 -0.35013104 -0.67334607 -409.7688 0 539800 -409.7688 -409.7688 0.11538827 -0.098623335 0.18843062 0.25635752 -409.7688 0 539900 -409.7688 -409.7688 0.052522433 0.339475 -0.20677899 0.024871294 -409.7688 0 540000 -409.7688 -409.7688 0.052793453 0.092287446 0.021504356 0.044588556 -409.7688 0 540100 -409.7688 -409.7688 0.0014464217 0.0026198201 0.0053506261 -0.003631181 -409.7688 0 540200 -409.7688 -409.7688 0.00044890947 0.00050147362 0.0012488617 -0.00040360689 -409.7688 0 540300 -409.7688 -409.7688 -1.8303998e-06 -2.0192242e-05 -2.3804337e-05 3.8505379e-05 -409.7688 0 540400 -409.7688 -409.7688 -1.0602649e-08 5.0715396e-09 -2.4192786e-08 -1.2686701e-08 -409.7688 0 540417 -409.7688 -409.7688 2.3883739e-08 3.1885739e-08 1.9422584e-08 2.0342894e-08 -409.7688 0 Loop time of 0.904128 on 1 procs for 914 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 = -409.766380171 -409.768802605 -409.768802605 Force two-norm initial, final = 0.699321 4.3908e-11 Force max component initial, final = 0.665587 2.73334e-11 Final line search alpha, max atom move = 1 2.73334e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74291 | 0.74291 | 0.74291 | 0.0 | 82.17 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 4.41 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 3.95 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.11 Other | | 0.08439 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 62 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 : 540417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540417 -409.72703 -409.72703 184.866 -59.201455 3.5970082 610.20244 -409.72703 0 540500 -409.7285 -409.7285 -2.7910044 -4.3364249 2.4834731 -6.5200613 -409.7285 0 540600 -409.72851 -409.72851 -0.79753541 -0.95118919 -0.31213686 -1.1292802 -409.72851 0 540700 -409.72851 -409.72851 -0.1709611 -0.071012053 -0.4076361 -0.034235148 -409.72851 0 540800 -409.72851 -409.72851 0.33443927 0.29538104 0.35621359 0.35172317 -409.72851 0 540858 -409.72851 -409.72851 -0.047599944 0.039675472 -0.10419581 -0.078279494 -409.72851 0 Loop time of 0.36123 on 1 procs for 441 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 = -409.72703171 -409.728508519 -409.728508519 Force two-norm initial, final = 0.548136 0.000119815 Force max component initial, final = 0.52304 8.9329e-05 Final line search alpha, max atom move = 1 8.9329e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29667 | 0.29667 | 0.29667 | 0.0 | 82.13 Neigh | 0.016413 | 0.016413 | 0.016413 | 0.0 | 4.54 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 3.40 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03535 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 540858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540858 -409.69901 -409.69901 131.2187 -38.166779 -5.7888465 437.61172 -409.69901 0 540900 -409.69972 -409.69972 5.2170464 2.6134287 24.275107 -11.237397 -409.69972 0 541000 -409.69975 -409.69975 0.46312388 0.1866114 0.359265 0.84349523 -409.69975 0 541100 -409.69975 -409.69975 0.40656582 1.1993831 -0.037893127 0.058207476 -409.69975 0 541200 -409.69975 -409.69975 0.47521886 1.0427714 0.76671747 -0.38383229 -409.69975 0 541300 -409.69975 -409.69975 0.0050297248 -0.0057353437 -0.015651914 0.036476433 -409.69975 0 541400 -409.69975 -409.69975 -0.0001400006 0.0085834768 0.0035470744 -0.012550553 -409.69975 0 541500 -409.69975 -409.69975 -1.4999399e-06 -6.3244732e-06 -9.5585467e-06 1.13832e-05 -409.69975 0 541600 -409.69975 -409.69975 1.3645018e-07 1.9934828e-08 1.5988613e-07 2.2952959e-07 -409.69975 0 541673 -409.69975 -409.69975 -6.0242547e-09 -1.8307971e-08 -1.617688e-09 1.8528946e-09 -409.69975 0 Loop time of 0.695568 on 1 procs for 815 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 = -409.699006272 -409.69975335 -409.69975335 Force two-norm initial, final = 0.392169 1.78547e-11 Force max component initial, final = 0.375167 1.56979e-11 Final line search alpha, max atom move = 1 1.56979e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57569 | 0.57569 | 0.57569 | 0.0 | 82.77 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 3.52 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 3.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.07077 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 53 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 : 541673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541673 -409.68292 -409.68292 80.522748 -16.094793 -6.5616875 264.22473 -409.68292 0 541700 -409.68317 -409.68317 7.6687472 20.959866 -17.955362 20.001738 -409.68317 0 541800 -409.68318 -409.68318 -2.1873083 -1.7468972 -3.5229967 -1.2920309 -409.68318 0 541900 -409.68318 -409.68318 -2.2935233 -0.030184788 -4.05591 -2.794475 -409.68318 0 542000 -409.68319 -409.68319 -1.0896634 -0.15999975 -1.4248277 -1.6841627 -409.68319 0 542100 -409.68319 -409.68319 0.39985425 0.22834151 0.45760084 0.51362041 -409.68319 0 542200 -409.68319 -409.68319 0.013774428 -0.0018608522 0.010687953 0.032496184 -409.68319 0 542265 -409.68319 -409.68319 -0.00019433026 -0.00039318648 9.7048708e-05 -0.00028685302 -409.68319 0 Loop time of 0.492874 on 1 procs for 592 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 = -409.682922331 -409.683185424 -409.683185424 Force two-norm initial, final = 0.235713 5.15993e-07 Force max component initial, final = 0.226549 3.37152e-07 Final line search alpha, max atom move = 1 3.37152e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41344 | 0.41344 | 0.41344 | 0.0 | 83.88 Neigh | 0.012109 | 0.012109 | 0.012109 | 0.0 | 2.46 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 3.31 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.13 Other | | 0.05017 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 542265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542265 -409.67975 -409.67975 33.520302 11.597557 -3.1381845 92.101533 -409.67975 0 542300 -409.67978 -409.67978 -0.50978803 -4.0350737 -1.3107447 3.8164543 -409.67978 0 542400 -409.67979 -409.67979 -0.6047669 -1.1886916 -0.39461935 -0.23098975 -409.67979 0 542500 -409.67979 -409.67979 -0.80787105 -1.3514146 -0.71104551 -0.36115306 -409.67979 0 542600 -409.67979 -409.67979 -0.51241434 -0.65352464 -0.46161062 -0.42210776 -409.67979 0 542700 -409.67979 -409.67979 0.021703451 0.018717787 0.012224863 0.034167703 -409.67979 0 542763 -409.67979 -409.67979 0.00077990105 0.0029014689 0.005525456 -0.0060872217 -409.67979 0 Loop time of 0.427078 on 1 procs for 498 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 = -409.679754528 -409.679786418 -409.679786418 Force two-norm initial, final = 0.08226 7.63312e-06 Force max component initial, final = 0.0789747 5.2196e-06 Final line search alpha, max atom move = 1 5.2196e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35904 | 0.35904 | 0.35904 | 0.0 | 84.07 Neigh | 0.0079956 | 0.0079956 | 0.0079956 | 0.0 | 1.87 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 3.33 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.13 Other | | 0.04515 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 542763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542763 -409.68961 -409.68961 -12.816084 39.071186 1.3488688 -78.868306 -409.68961 0 542800 -409.68966 -409.68966 -7.9459022 -6.1020762 -15.080762 -2.6548689 -409.68966 0 542900 -409.68967 -409.68967 1.3357918 4.0023271 0.16245762 -0.15740937 -409.68967 0 543000 -409.68967 -409.68967 -0.00086540933 0.2313347 -1.3064268 1.0724959 -409.68967 0 543100 -409.68967 -409.68967 -0.32159341 -0.90889137 0.68246583 -0.73835468 -409.68967 0 543200 -409.68967 -409.68967 0.0033725692 -0.0016966677 0.0028065111 0.0090078641 -409.68967 0 543300 -409.68967 -409.68967 5.3198017e-05 0.00045436868 -0.00026463239 -3.0142241e-05 -409.68967 0 543400 -409.68967 -409.68967 -2.3072869e-07 -2.3104415e-07 -1.9119834e-07 -2.6994359e-07 -409.68967 0 543500 -409.68967 -409.68967 -6.8194896e-09 -5.2226848e-09 -1.3649308e-08 -1.5864766e-09 -409.68967 0 543527 -409.68967 -409.68967 1.6234038e-09 5.6039137e-09 1.2719634e-09 -2.0056658e-09 -409.68967 0 Loop time of 0.638712 on 1 procs for 764 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 = -409.689614615 -409.689667675 -409.689667675 Force two-norm initial, final = 0.0818444 9.33367e-12 Force max component initial, final = 0.0676295 4.80517e-12 Final line search alpha, max atom move = 1 4.80517e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54552 | 0.54552 | 0.54552 | 0.0 | 85.41 Neigh | 0.0072975 | 0.0072975 | 0.0072975 | 0.0 | 1.14 Comm | 0.020519 | 0.020519 | 0.020519 | 0.0 | 3.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06444 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 543527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543527 -409.71139 -409.71139 -65.622667 52.438134 3.7991294 -253.10526 -409.71139 0 543600 -409.71172 -409.71172 -10.58057 -7.0854366 -11.174768 -13.481506 -409.71172 0 543700 -409.71172 -409.71172 -0.47656959 -0.55863258 -0.63324802 -0.23782817 -409.71172 0 543800 -409.71172 -409.71172 -0.10029911 -0.029062011 0.089542309 -0.36137763 -409.71172 0 543900 -409.71172 -409.71172 -0.00025913077 -0.00092085132 -0.00021601962 0.00035947862 -409.71172 0 544000 -409.71172 -409.71172 -1.5391297e-06 0.001113263 0.00051327601 -0.0016311564 -409.71172 0 544100 -409.71172 -409.71172 -1.0004801e-08 1.216796e-06 -4.8415805e-07 -7.6265239e-07 -409.71172 0 544200 -409.71172 -409.71172 -2.5029252e-08 1.6935265e-07 1.320664e-07 -3.765068e-07 -409.71172 0 544300 -409.71172 -409.71172 -5.319292e-08 -2.9574249e-08 -1.0455287e-07 -2.545164e-08 -409.71172 0 544312 -409.71172 -409.71172 -2.3620969e-08 -1.8823199e-08 -2.9382364e-08 -2.2657345e-08 -409.71172 0 Loop time of 0.693536 on 1 procs for 785 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 = -409.711391957 -409.711718537 -409.711718537 Force two-norm initial, final = 0.233843 3.91395e-11 Force max component initial, final = 0.217034 2.51933e-11 Final line search alpha, max atom move = 1 2.51933e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56237 | 0.56237 | 0.56237 | 0.0 | 81.09 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.20 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.20 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.13 Other | | 0.09267 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 544312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544312 -409.74385 -409.74385 -124.14611 59.951367 0.69474547 -433.08444 -409.74385 0 544400 -409.74469 -409.74469 -3.8388264 -4.2266347 3.7197835 -11.009628 -409.74469 0 544500 -409.74471 -409.74471 2.3249999 2.3921615 0.1168017 4.4660364 -409.74471 0 544600 -409.74471 -409.74471 0.86091486 -0.44022434 2.029217 0.99375189 -409.74471 0 544700 -409.74471 -409.74471 0.22764024 1.4171797 -0.89051854 0.15625962 -409.74471 0 544800 -409.74471 -409.74471 0.066299932 0.085556984 0.055083711 0.0582591 -409.74471 0 544900 -409.74471 -409.74471 -0.0095618981 -0.012717428 -0.0034235962 -0.01254467 -409.74471 0 545000 -409.74471 -409.74471 -0.00093625988 1.9048664e-05 -0.0011392824 -0.0016885459 -409.74471 0 545100 -409.74471 -409.74471 2.9708608e-09 -2.6148202e-08 8.4460512e-08 -4.9399728e-08 -409.74471 0 545184 -409.74471 -409.74471 4.6338353e-09 9.623904e-09 1.9189696e-09 2.3586323e-09 -409.74471 0 Loop time of 1.03146 on 1 procs for 872 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 = -409.743851666 -409.744714332 -409.744714332 Force two-norm initial, final = 0.39285 1.05993e-11 Force max component initial, final = 0.371339 8.25044e-12 Final line search alpha, max atom move = 1 8.25044e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83629 | 0.83629 | 0.83629 | 0.0 | 81.08 Neigh | 0.033351 | 0.033351 | 0.033351 | 0.0 | 3.23 Comm | 0.045894 | 0.045894 | 0.045894 | 0.0 | 4.45 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.10 Other | | 0.1148 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 545184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545184 -409.78686 -409.78686 -188.73017 65.28845 -11.586651 -619.89231 -409.78686 0 545200 -409.78837 -409.78837 -18.424961 -21.380533 19.431216 -53.325566 -409.78837 0 545300 -409.78854 -409.78854 -17.218236 -26.887104 -10.637122 -14.130481 -409.78854 0 545400 -409.78855 -409.78855 2.0264585 4.1830765 4.0889356 -2.1926366 -409.78855 0 545500 -409.78855 -409.78855 0.17716409 -0.09272545 0.60560673 0.018610988 -409.78855 0 545600 -409.78855 -409.78855 -0.011966141 -0.013204509 -0.025308209 0.0026142965 -409.78855 0 545700 -409.78855 -409.78855 0.00011421487 0.00016829335 0.00016020961 1.4141655e-05 -409.78855 0 545800 -409.78855 -409.78855 -5.2779192e-08 -5.0052888e-06 5.9328612e-06 -1.08591e-06 -409.78855 0 545900 -409.78855 -409.78855 -7.8195674e-08 -2.0265878e-08 -1.9149552e-07 -2.2825623e-08 -409.78855 0 545915 -409.78855 -409.78855 3.9474473e-09 -2.2200025e-08 8.0075244e-09 2.6034842e-08 -409.78855 0 Loop time of 0.660568 on 1 procs for 731 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 = -409.786861778 -409.788547586 -409.788547586 Force two-norm initial, final = 0.557901 3.26128e-11 Force max component initial, final = 0.53145 2.2322e-11 Final line search alpha, max atom move = 1 2.2322e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52087 | 0.52087 | 0.52087 | 0.0 | 78.85 Neigh | 0.051694 | 0.051694 | 0.051694 | 0.0 | 7.83 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 3.50 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.12 Other | | 0.06393 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 114 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 : 545915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545915 -409.84139 -409.84139 -252.00175 73.125897 -28.728615 -800.40254 -409.84139 0 546000 -409.84413 -409.84413 -41.501534 -71.411054 2.8658518 -55.959399 -409.84413 0 546100 -409.84414 -409.84414 -1.8027108 -3.4763571 -1.8329684 -0.0988069 -409.84414 0 546200 -409.84415 -409.84415 -2.5427981 -0.65055567 -1.0186183 -5.9592202 -409.84415 0 546300 -409.84415 -409.84415 -0.39140328 -0.22064331 -0.45038912 -0.50317742 -409.84415 0 546400 -409.84415 -409.84415 -0.00066325772 -0.038198973 0.055869075 -0.019659875 -409.84415 0 546498 -409.84415 -409.84415 -0.00045216241 -0.0005465495 -0.00038082045 -0.00042911729 -409.84415 0 Loop time of 0.502868 on 1 procs for 583 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 = -409.841388996 -409.844146082 -409.844146082 Force two-norm initial, final = 0.718015 9.04936e-07 Force max component initial, final = 0.686082 4.68332e-07 Final line search alpha, max atom move = 1 4.68332e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40572 | 0.40572 | 0.40572 | 0.0 | 80.68 Neigh | 0.029733 | 0.029733 | 0.029733 | 0.0 | 5.91 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 3.55 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.04883 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 546498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546498 -409.90818 -409.90818 -294.56884 98.593742 -38.221691 -944.07856 -409.90818 0 546500 -409.90845 -409.90845 -82.618176 -138.49194 -141.86655 32.503954 -409.90845 0 546600 -409.91202 -409.91202 -6.0228059 -8.2428365 7.1610665 -16.986648 -409.91202 0 546700 -409.91203 -409.91203 -0.14118162 1.112474 -2.0179162 0.48189734 -409.91203 0 546800 -409.91203 -409.91203 0.44423162 0.37523173 0.72625025 0.23121289 -409.91203 0 546900 -409.91203 -409.91203 -0.4161292 -0.19244446 -0.80372728 -0.25221587 -409.91203 0 547000 -409.91203 -409.91203 0.014456826 0.010922249 0.041880122 -0.0094318932 -409.91203 0 547100 -409.91203 -409.91203 -0.00041127871 -0.0019513089 0.00034572426 0.00037174852 -409.91203 0 547200 -409.91203 -409.91203 -0.00010398722 -0.00015294212 -0.00017537471 1.6355182e-05 -409.91203 0 547300 -409.91203 -409.91203 5.3754468e-09 -5.0321294e-08 -3.633459e-08 1.0278222e-07 -409.91203 0 547349 -409.91203 -409.91203 9.6904833e-09 7.3527839e-09 1.1108962e-08 1.0609703e-08 -409.91203 0 Loop time of 0.813477 on 1 procs for 851 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 = -409.908176539 -409.912034215 -409.912034215 Force two-norm initial, final = 0.847625 1.75664e-11 Force max component initial, final = 0.809042 9.51733e-12 Final line search alpha, max atom move = 1 9.51733e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67841 | 0.67841 | 0.67841 | 0.0 | 83.40 Neigh | 0.022149 | 0.022149 | 0.022149 | 0.0 | 2.72 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 2.84 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.11 Other | | 0.08873 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 547349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547349 -409.98614 -409.98614 -308.64968 137.84672 -34.2606 -1029.5352 -409.98614 0 547400 -409.99076 -409.99076 -10.911551 -33.165859 -11.081843 11.513049 -409.99076 0 547500 -409.99086 -409.99086 -0.52352858 -2.5888003 -2.1536094 3.171824 -409.99086 0 547600 -409.99086 -409.99086 -0.09781911 0.30096804 -0.056201069 -0.5382243 -409.99086 0 547700 -409.99086 -409.99086 0.43226848 0.39235887 0.29507873 0.60936784 -409.99086 0 547800 -409.99086 -409.99086 0.00016339644 -0.0039541389 0.00049928799 0.0039450403 -409.99086 0 547900 -409.99086 -409.99086 4.2008918e-05 3.2747577e-05 9.9839153e-06 8.3295261e-05 -409.99086 0 548000 -409.99086 -409.99086 4.2944487e-07 1.2619956e-06 2.9745825e-06 -2.9482434e-06 -409.99086 0 548100 -409.99086 -409.99086 3.9835024e-09 -6.7223302e-09 1.0399391e-08 8.2734462e-09 -409.99086 0 548105 -409.99086 -409.99086 -1.8416678e-08 2.2004197e-09 -5.1132647e-08 -6.3178061e-09 -409.99086 0 Loop time of 0.616468 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 = -409.986143631 -409.990862912 -409.990862912 Force two-norm initial, final = 0.928229 4.65703e-11 Force max component initial, final = 0.882028 4.37945e-11 Final line search alpha, max atom move = 1 4.37945e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51406 | 0.51406 | 0.51406 | 0.0 | 83.39 Neigh | 0.019971 | 0.019971 | 0.019971 | 0.0 | 3.24 Comm | 0.020601 | 0.020601 | 0.020601 | 0.0 | 3.34 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.06087 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 548105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548105 -410.07199 -410.07199 -303.94663 169.11585 -23.322677 -1057.6331 -410.07199 0 548200 -410.07714 -410.07714 10.444991 9.489183 11.803364 10.042426 -410.07714 0 548300 -410.07719 -410.07719 3.2878696 3.1942425 5.6085542 1.0608121 -410.07719 0 548400 -410.07719 -410.07719 0.73937126 0.22462669 0.82064803 1.1728391 -410.07719 0 548500 -410.07719 -410.07719 0.86272213 1.0664654 -1.4658507 2.9875517 -410.07719 0 548600 -410.07719 -410.07719 0.056205637 0.046576893 0.081059876 0.040980142 -410.07719 0 548700 -410.07719 -410.07719 0.01911991 0.017724852 -0.022625026 0.062259904 -410.07719 0 548800 -410.07719 -410.07719 0.052918195 0.088159112 0.07050148 9.3991598e-05 -410.07719 0 548900 -410.07719 -410.07719 -2.500519e-05 -0.00014121266 -0.00035798953 0.00042418662 -410.07719 0 549000 -410.07719 -410.07719 -1.0370026e-07 -1.3314312e-07 -6.6412564e-08 -1.1154509e-07 -410.07719 0 549043 -410.07719 -410.07719 2.4218041e-09 3.5684543e-09 1.9997341e-09 1.6972237e-09 -410.07719 0 Loop time of 0.815557 on 1 procs for 938 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 = -410.07199354 -410.077194269 -410.077194269 Force two-norm initial, final = 0.958738 5.59021e-12 Force max component initial, final = 0.905839 3.05477e-12 Final line search alpha, max atom move = 1 3.05477e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66436 | 0.66436 | 0.66436 | 0.0 | 81.46 Neigh | 0.040314 | 0.040314 | 0.040314 | 0.0 | 4.94 Comm | 0.029102 | 0.029102 | 0.029102 | 0.0 | 3.57 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.12 Other | | 0.08058 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 549043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549043 -410.16088 -410.16088 -296.24523 166.70832 -16.256713 -1039.1873 -410.16088 0 549100 -410.166 -410.166 4.3483249 32.930761 -5.8595712 -14.026215 -410.166 0 549200 -410.16614 -410.16614 0.06642513 0.41065509 -0.079024754 -0.13235495 -410.16614 0 549300 -410.16614 -410.16614 0.22724572 0.12543791 0.29440799 0.26189127 -410.16614 0 549400 -410.16614 -410.16614 -6.2132621e-05 -0.00068865254 -0.00064015833 0.001142413 -410.16614 0 549500 -410.16614 -410.16614 -1.1164614e-06 -8.4755344e-06 -7.0157869e-06 1.2141937e-05 -410.16614 0 549588 -410.16614 -410.16614 7.7022363e-09 2.8794924e-09 6.1289435e-09 1.4098273e-08 -410.16614 0 Loop time of 0.484566 on 1 procs for 545 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 = -410.160881849 -410.166144237 -410.166144237 Force two-norm initial, final = 0.944261 2.40586e-11 Force max component initial, final = 0.889795 1.20742e-11 Final line search alpha, max atom move = 1 1.20742e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39044 | 0.39044 | 0.39044 | 0.0 | 80.58 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 6.05 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 3.43 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04749 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 67 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 : 549588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549588 -410.2471 -410.2471 -291.25583 121.74481 -17.675668 -977.83663 -410.2471 0 549600 -410.25113 -410.25113 -20.986056 -45.520795 -14.378468 -3.0589051 -410.25113 0 549700 -410.25194 -410.25194 -2.8769435 9.4789649 -3.2736317 -14.836164 -410.25194 0 549800 -410.25194 -410.25194 -0.35051463 -0.3652914 -0.60801948 -0.078233019 -410.25194 0 549900 -410.25194 -410.25194 -0.26366086 -0.080194864 -0.59906498 -0.11172274 -410.25194 0 549981 -410.25194 -410.25194 0.033426752 -0.047217935 0.0082654541 0.13923274 -410.25194 0 Loop time of 0.357427 on 1 procs for 393 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 = -410.247101806 -410.251944168 -410.251944168 Force two-norm initial, final = 0.886111 0.000129738 Force max component initial, final = 0.837045 0.000119211 Final line search alpha, max atom move = 1 0.000119211 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27635 | 0.27635 | 0.27635 | 0.0 | 77.32 Neigh | 0.033623 | 0.033623 | 0.033623 | 0.0 | 9.41 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 3.61 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.12 Other | | 0.03406 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 549981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549981 -410.32423 -410.32423 -276.26313 49.673724 -17.850455 -860.61266 -410.32423 0 550000 -410.32774 -410.32774 -70.71054 126.62858 -50.702992 -288.0572 -410.32774 0 550100 -410.32807 -410.32807 2.8863427 7.873426 -3.0279227 3.8135247 -410.32807 0 550200 -410.32807 -410.32807 2.9487763 -4.0674758 5.9324725 6.9813321 -410.32807 0 550300 -410.32807 -410.32807 1.211682 2.0295806 2.6003928 -0.99492723 -410.32807 0 550400 -410.32807 -410.32807 -0.48760606 0.026614236 -0.51291203 -0.97652039 -410.32807 0 550500 -410.32807 -410.32807 -0.0072634491 -0.0093730297 -0.014106859 0.0016895419 -410.32807 0 550600 -410.32807 -410.32807 0.0023962016 0.0074979696 -0.0037927899 0.0034834249 -410.32807 0 550700 -410.32807 -410.32807 4.7505306e-06 -0.00019810535 -0.00024767929 0.00046003623 -410.32807 0 550800 -410.32807 -410.32807 -3.3486365e-09 3.8955358e-09 -6.251807e-08 4.8576624e-08 -410.32807 0 550852 -410.32807 -410.32807 -1.8055713e-09 2.7461816e-10 -1.2983579e-09 -4.3929741e-09 -410.32807 0 Loop time of 0.768717 on 1 procs for 871 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 = -410.324231393 -410.328073137 -410.328073137 Force two-norm initial, final = 0.776461 4.52465e-12 Force max component initial, final = 0.736515 3.76022e-12 Final line search alpha, max atom move = 1 3.76022e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62888 | 0.62888 | 0.62888 | 0.0 | 81.81 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 4.59 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 3.39 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07734 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 550852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550852 -410.38515 -410.38515 -233.8144 -29.095994 -2.7748761 -669.57233 -410.38515 0 550900 -410.3874 -410.3874 -0.077342546 -25.610336 36.794171 -11.415863 -410.3874 0 551000 -410.3875 -410.3875 -5.109676 -6.6144549 -8.3018934 -0.41267958 -410.3875 0 551100 -410.3875 -410.3875 -2.075865 -1.5743187 -0.42754135 -4.225735 -410.3875 0 551200 -410.3875 -410.3875 -1.2627319 -2.3492665 -1.9033309 0.46440176 -410.3875 0 551300 -410.3875 -410.3875 0.033276448 -0.039231282 0.086349163 0.052711462 -410.3875 0 551400 -410.3875 -410.3875 0.038344946 0.18763403 0.022319997 -0.094919189 -410.3875 0 551500 -410.3875 -410.3875 0.0023642577 -0.0020794334 -0.0014733516 0.010645558 -410.3875 0 551600 -410.3875 -410.3875 -0.0018298134 -0.0018135281 -0.0018554129 -0.0018204992 -410.3875 0 551700 -410.3875 -410.3875 -1.5222754e-06 -2.3415515e-06 -7.5200831e-07 -1.4732665e-06 -410.3875 0 551800 -410.3875 -410.3875 -5.1526642e-09 -1.1985861e-08 -6.5088479e-09 3.0367164e-09 -410.3875 0 551815 -410.3875 -410.3875 1.9312228e-09 5.3655536e-09 -5.0677331e-09 5.495848e-09 -410.3875 0 Loop time of 0.91743 on 1 procs for 963 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 = -410.385146019 -410.387500645 -410.387500645 Force two-norm initial, final = 0.604047 1.36272e-11 Force max component initial, final = 0.57289 4.70291e-12 Final line search alpha, max atom move = 1 4.70291e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76795 | 0.76795 | 0.76795 | 0.0 | 83.71 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 3.82 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 3.12 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.12 Other | | 0.08455 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 551815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551815 -410.42312 -410.42312 -158.88407 -104.72793 31.899746 -403.82403 -410.42312 0 551900 -410.424 -410.424 4.1063744 3.523668 11.424099 -2.6286436 -410.424 0 552000 -410.424 -410.424 -0.38492892 -4.5153899 1.5791606 1.7814426 -410.424 0 552100 -410.42401 -410.42401 -0.10252909 -0.1032971 -0.054830682 -0.14945947 -410.42401 0 552200 -410.42401 -410.42401 -0.0033619075 -0.0036543041 -0.0031060354 -0.0033253828 -410.42401 0 552300 -410.42401 -410.42401 -3.5185156e-07 -2.9461311e-05 5.4868248e-05 -2.6462492e-05 -410.42401 0 552398 -410.42401 -410.42401 -1.0370202e-08 -4.9596906e-09 -3.7957372e-09 -2.2355179e-08 -410.42401 0 Loop time of 0.643277 on 1 procs for 583 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 = -410.423121006 -410.424006249 -410.424006249 Force two-norm initial, final = 0.376694 2.72029e-11 Force max component initial, final = 0.345448 1.91248e-11 Final line search alpha, max atom move = 1 1.91248e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5277 | 0.5277 | 0.5277 | 0.0 | 82.03 Neigh | 0.019701 | 0.019701 | 0.019701 | 0.0 | 3.06 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 2.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.07881 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 552398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552398 -410.43421 -410.43421 -62.952889 -172.83995 79.781868 -95.800582 -410.43421 0 552400 -410.43423 -410.43423 -10.735188 -6.4119174 -24.529869 -1.2637769 -410.43423 0 552500 -410.43431 -410.43431 -2.1185205 -2.7228434 -3.5128512 -0.119867 -410.43431 0 552600 -410.43431 -410.43431 -1.8932672 -3.938719 -0.28749976 -1.4535829 -410.43431 0 552700 -410.43431 -410.43431 -0.13738049 0.22627286 -0.010119262 -0.62829507 -410.43431 0 552800 -410.43431 -410.43431 -0.051256139 -0.035512816 -0.031347886 -0.086907715 -410.43431 0 552900 -410.43431 -410.43431 0.0023772282 0.0018977471 0.0028572818 0.0023766556 -410.43431 0 553000 -410.43431 -410.43431 8.1267108e-09 2.4732663e-07 7.3198017e-07 -9.5492666e-07 -410.43431 0 553100 -410.43431 -410.43431 2.1098351e-08 1.4305019e-08 3.7082968e-08 1.1907065e-08 -410.43431 0 553197 -410.43431 -410.43431 -1.1063015e-08 -4.7770123e-09 -1.9099133e-08 -9.3128983e-09 -410.43431 0 Loop time of 0.658623 on 1 procs for 799 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 = -410.434210417 -410.434309344 -410.434309344 Force two-norm initial, final = 0.186171 1.89569e-11 Force max component initial, final = 0.147836 1.63339e-11 Final line search alpha, max atom move = 1 1.63339e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56651 | 0.56651 | 0.56651 | 0.0 | 86.01 Neigh | 0.0076554 | 0.0076554 | 0.0076554 | 0.0 | 1.16 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 3.09 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.06317 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 18 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 : 553197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553197 -410.41914 -410.41914 31.558883 -230.75387 128.47754 196.95297 -410.41914 0 553200 -410.41919 -410.41919 -19.281754 -8.4910898 -139.26504 89.910866 -410.41919 0 553300 -410.41938 -410.41938 0.15983839 0.25498801 -0.0082475021 0.23277467 -410.41938 0 553400 -410.41938 -410.41938 0.54871376 0.47838335 -0.64640401 1.8141619 -410.41938 0 553500 -410.41938 -410.41938 0.014837486 0.056880577 -0.015628397 0.0032602771 -410.41938 0 553600 -410.41938 -410.41938 0.0014942373 0.038793193 -0.030607553 -0.0037029286 -410.41938 0 553700 -410.41938 -410.41938 -5.4205071e-07 -3.6048178e-05 -1.3332986e-05 4.7755012e-05 -410.41938 0 553791 -410.41938 -410.41938 1.2360948e-08 3.7722231e-10 -4.8565616e-08 8.5271238e-08 -410.41938 0 Loop time of 0.478262 on 1 procs for 594 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 = -410.419136307 -410.419383366 -410.419383366 Force two-norm initial, final = 0.288197 9.26924e-11 Force max component initial, final = 0.197363 7.29261e-11 Final line search alpha, max atom move = 1 7.29261e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 84.29 Neigh | 0.010969 | 0.010969 | 0.010969 | 0.0 | 2.29 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 3.26 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.04784 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 553791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553791 -410.38287 -410.38287 104.65291 -276.20354 166.23539 423.92688 -410.38287 0 553800 -410.38367 -410.38367 -68.332649 -163.25231 -129.30247 87.556834 -410.38367 0 553900 -410.38384 -410.38384 0.59199204 0.57819193 0.51282177 0.68496242 -410.38384 0 554000 -410.38384 -410.38384 0.020228993 -0.43870583 0.66172389 -0.16233108 -410.38384 0 554100 -410.38384 -410.38384 -0.062148989 -0.037965741 -0.10560569 -0.042875541 -410.38384 0 554200 -410.38384 -410.38384 -0.00079262118 -0.00071679196 -0.00087839135 -0.00078268024 -410.38384 0 554300 -410.38384 -410.38384 -8.2570547e-07 -1.4208925e-06 -2.6454098e-07 -7.9168291e-07 -410.38384 0 554400 -410.38384 -410.38384 -3.1442983e-09 -1.2649899e-08 1.2668865e-08 -9.4518608e-09 -410.38384 0 554458 -410.38384 -410.38384 1.0267274e-09 2.5270813e-08 -1.7765344e-09 -2.0414096e-08 -410.38384 0 Loop time of 0.557698 on 1 procs for 667 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 = -410.38287446 -410.383835646 -410.383835646 Force two-norm initial, final = 0.472788 2.79969e-11 Force max component initial, final = 0.362592 2.16219e-11 Final line search alpha, max atom move = 1 2.16219e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46649 | 0.46649 | 0.46649 | 0.0 | 83.65 Neigh | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.86 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 3.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.13 Other | | 0.05604 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 554458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554458 -410.33242 -410.33242 151.21947 -303.2899 186.73315 570.21514 -410.33242 0 554500 -410.33405 -410.33405 3.3863923 10.369763 -4.7605669 4.5499804 -410.33405 0 554600 -410.33411 -410.33411 1.6208973 1.4582046 1.7712153 1.633272 -410.33411 0 554700 -410.33411 -410.33411 0.10270133 0.099107231 -0.83096585 1.0399626 -410.33411 0 554800 -410.33411 -410.33411 -0.058382349 -0.16546001 -0.023447446 0.013760407 -410.33411 0 554900 -410.33411 -410.33411 -0.0016782656 0.01156474 -0.0070783528 -0.0095211836 -410.33411 0 555000 -410.33411 -410.33411 -0.003386834 -0.0039718193 -0.0027020471 -0.0034866356 -410.33411 0 555100 -410.33411 -410.33411 -9.3026343e-05 -0.00015117931 -3.1159243e-05 -9.6740478e-05 -410.33411 0 555140 -410.33411 -410.33411 -0.00012625265 -0.00010689085 -0.00016190933 -0.00010995778 -410.33411 0 Loop time of 0.586314 on 1 procs for 682 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 = -410.332420925 -410.334108944 -410.334108944 Force two-norm initial, final = 0.600313 1.91586e-07 Force max component initial, final = 0.487752 1.38491e-07 Final line search alpha, max atom move = 1 1.38491e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47452 | 0.47452 | 0.47452 | 0.0 | 80.93 Neigh | 0.034318 | 0.034318 | 0.034318 | 0.0 | 5.85 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 3.40 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.12 Other | | 0.0567 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 555140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555140 -410.27484 -410.27484 179.04115 -302.40727 189.68117 649.84955 -410.27484 0 555200 -410.27693 -410.27693 -24.502271 -36.702096 -39.819255 3.0145371 -410.27693 0 555300 -410.27696 -410.27696 0.24308018 -0.15200609 0.044558236 0.83668839 -410.27696 0 555400 -410.27696 -410.27696 -0.059799882 -0.074406579 -0.062604491 -0.042388575 -410.27696 0 555500 -410.27696 -410.27696 -0.00014692239 -0.00019368949 -0.00017360843 -7.3469243e-05 -410.27696 0 555600 -410.27696 -410.27696 1.6702936e-08 -6.9359681e-09 5.3568823e-09 5.1687893e-08 -410.27696 0 555634 -410.27696 -410.27696 -1.4305379e-09 -6.8008383e-09 2.2691061e-09 2.4011865e-10 -410.27696 0 Loop time of 0.587118 on 1 procs for 494 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 = -410.274839221 -410.276957346 -410.276957346 Force two-norm initial, final = 0.663633 7.7164e-12 Force max component initial, final = 0.555932 5.82032e-12 Final line search alpha, max atom move = 1 5.82032e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50274 | 0.50274 | 0.50274 | 0.0 | 85.63 Neigh | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.27 Comm | 0.014398 | 0.014398 | 0.014398 | 0.0 | 2.45 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.05017 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 555634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555634 -410.21645 -410.21645 198.73928 -262.60235 180.27322 678.54698 -410.21645 0 555700 -410.21861 -410.21861 -27.374713 -39.259954 -25.654767 -17.209417 -410.21861 0 555800 -410.21865 -410.21865 -2.3927245 -1.3943962 -2.914141 -2.8696363 -410.21865 0 555900 -410.21865 -410.21865 -0.00053092868 0.24407534 -0.61365634 0.36798821 -410.21865 0 556000 -410.21865 -410.21865 0.33001264 0.16243726 0.52226922 0.30533146 -410.21865 0 556100 -410.21865 -410.21865 -0.057673022 -0.0099463118 -0.062383523 -0.10068923 -410.21865 0 556200 -410.21865 -410.21865 -0.0099568346 -0.035028825 -0.0080640211 0.013222342 -410.21865 0 556300 -410.21865 -410.21865 -5.5856029e-05 -0.00020927933 1.2028304e-05 2.9682934e-05 -410.21865 0 556400 -410.21865 -410.21865 -2.6762496e-06 -2.6845991e-06 -2.3694783e-06 -2.9746713e-06 -410.21865 0 556500 -410.21865 -410.21865 6.3367174e-09 4.671844e-09 2.6525074e-09 1.1685801e-08 -410.21865 0 556531 -410.21865 -410.21865 -4.5395888e-08 -1.0171433e-07 -4.1909062e-08 7.4357263e-09 -410.21865 0 Loop time of 0.879223 on 1 procs for 897 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 = -410.216450053 -410.218645747 -410.218645747 Force two-norm initial, final = 0.671428 9.49607e-11 Force max component initial, final = 0.580559 8.70589e-11 Final line search alpha, max atom move = 1 8.70589e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73736 | 0.73736 | 0.73736 | 0.0 | 83.87 Neigh | 0.024912 | 0.024912 | 0.024912 | 0.0 | 2.83 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 2.97 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.08973 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 556531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556531 -410.16244 -410.16244 214.45522 -181.29632 162.63176 662.03023 -410.16244 0 556600 -410.16439 -410.16439 -2.6223341 -2.7227039 -1.5226577 -3.6216408 -410.16439 0 556700 -410.16441 -410.16441 -2.8332333 0.76015966 -6.1521474 -3.107712 -410.16441 0 556800 -410.16441 -410.16441 -1.610271 -1.0283863 -3.8169815 0.014554883 -410.16441 0 556900 -410.16442 -410.16442 -1.0780492 -0.26969077 -1.4425866 -1.5218701 -410.16442 0 557000 -410.16442 -410.16442 -0.035086944 -0.02443861 -0.066800291 -0.01402193 -410.16442 0 557100 -410.16442 -410.16442 -0.020341984 0.033137904 0.009149337 -0.10331319 -410.16442 0 557200 -410.16442 -410.16442 -0.0054364666 -0.0081134569 -0.0065268245 -0.0016691185 -410.16442 0 557300 -410.16442 -410.16442 -6.3710864e-05 -5.472154e-05 -6.9433218e-05 -6.6977835e-05 -410.16442 0 557396 -410.16442 -410.16442 -1.8632047e-09 -6.7378217e-09 -3.3972993e-09 4.5455068e-09 -410.16442 0 Loop time of 0.707909 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 = -410.162440994 -410.164416932 -410.164416932 Force two-norm initial, final = 0.631977 9.90085e-12 Force max component initial, final = 0.566512 5.76758e-12 Final line search alpha, max atom move = 1 5.76758e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58336 | 0.58336 | 0.58336 | 0.0 | 82.41 Neigh | 0.029915 | 0.029915 | 0.029915 | 0.0 | 4.23 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 3.36 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.13 Other | | 0.06979 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 557396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557396 -410.11658 -410.11658 218.70444 -82.832134 138.37296 600.57249 -410.11658 0 557400 -410.11713 -410.11713 -382.92455 -446.65204 -910.45395 208.33235 -410.11713 0 557500 -410.11813 -410.11813 -16.377205 -12.55033 -19.642605 -16.93868 -410.11813 0 557600 -410.11813 -410.11813 1.335746 0.126674 1.5136729 2.366891 -410.11813 0 557700 -410.11813 -410.11813 -0.15534137 0.00095190735 -0.15024885 -0.31672717 -410.11813 0 557800 -410.11813 -410.11813 -0.0012755912 -0.00051828952 0.00016257719 -0.0034710613 -410.11813 0 557900 -410.11813 -410.11813 -1.2542151e-06 2.4437257e-05 -3.0618931e-05 2.4190291e-06 -410.11813 0 558000 -410.11813 -410.11813 6.2876891e-08 8.7211482e-08 4.2950047e-08 5.8469144e-08 -410.11813 0 558068 -410.11813 -410.11813 2.2587867e-09 6.6730234e-09 5.3519073e-09 -5.2485707e-09 -410.11813 0 Loop time of 0.55662 on 1 procs for 672 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 = -410.116582333 -410.118127754 -410.118127754 Force two-norm initial, final = 0.556763 9.72521e-12 Force max component initial, final = 0.514007 5.71266e-12 Final line search alpha, max atom move = 1 5.71266e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45865 | 0.45865 | 0.45865 | 0.0 | 82.40 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 4.20 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.34 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.13 Other | | 0.05518 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 558068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558068 -410.08122 -410.08122 199.85888 -5.6691498 108.00496 497.24084 -410.08122 0 558100 -410.08217 -410.08217 27.1125 40.463044 13.882638 26.991819 -410.08217 0 558200 -410.08223 -410.08223 2.9834695 2.7997888 4.8329312 1.3176886 -410.08223 0 558300 -410.08223 -410.08223 1.3438433 3.2368389 -0.11355985 0.90825081 -410.08223 0 558400 -410.08223 -410.08223 0.91245797 1.3550682 0.87625306 0.50605268 -410.08223 0 558500 -410.08223 -410.08223 0.20512765 0.25695005 0.14316197 0.21527093 -410.08223 0 558583 -410.08223 -410.08223 -0.0011365979 0.010861347 -0.0014419689 -0.012829172 -410.08223 0 Loop time of 0.433349 on 1 procs for 515 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 = -410.081220175 -410.082230414 -410.082230414 Force two-norm initial, final = 0.454545 1.72008e-05 Force max component initial, final = 0.425643 1.09815e-05 Final line search alpha, max atom move = 1 1.09815e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35972 | 0.35972 | 0.35972 | 0.0 | 83.01 Neigh | 0.014358 | 0.014358 | 0.014358 | 0.0 | 3.31 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.13 Other | | 0.04401 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 558583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558583 -410.05749 -410.05749 153.56184 24.87641 72.958596 362.85052 -410.05749 0 558600 -410.05791 -410.05791 -7.1791859 -11.306045 -11.487448 1.255935 -410.05791 0 558700 -410.05799 -410.05799 -0.88477802 0.37700172 -0.74672238 -2.2846134 -410.05799 0 558800 -410.05799 -410.05799 -0.01881999 -0.062611353 -0.090924813 0.097076198 -410.05799 0 558900 -410.05799 -410.05799 0.011323789 0.01009041 -0.17178857 0.19566953 -410.05799 0 558920 -410.05799 -410.05799 0.01267898 -0.06342095 0.14607192 -0.044614033 -410.05799 0 Loop time of 0.343371 on 1 procs for 337 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 = -410.057485785 -410.057986615 -410.057986615 Force two-norm initial, final = 0.329738 0.00016271 Force max component initial, final = 0.310652 0.000125076 Final line search alpha, max atom move = 1 0.000125076 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28726 | 0.28726 | 0.28726 | 0.0 | 83.66 Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 4.05 Comm | 0.010531 | 0.010531 | 0.010531 | 0.0 | 3.07 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.11 Other | | 0.03123 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 558920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558920 -410.04573 -410.04573 91.497862 24.422547 36.549619 213.52142 -410.04573 0 559000 -410.04588 -410.04588 -0.14019773 0.53339442 -0.14655215 -0.80743545 -410.04588 0 559100 -410.04588 -410.04588 -0.099662539 -0.16022322 -0.35271198 0.21394759 -410.04588 0 559139 -410.04588 -410.04588 -0.013301924 0.033239779 -0.12863152 0.055485968 -410.04588 0 Loop time of 0.285142 on 1 procs for 219 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 = -410.045734397 -410.0458808 -410.0458808 Force two-norm initial, final = 0.191876 0.000125669 Force max component initial, final = 0.182827 0.00011015 Final line search alpha, max atom move = 1 0.00011015 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24134 | 0.24134 | 0.24134 | 0.0 | 84.64 Neigh | 0.0096574 | 0.0096574 | 0.0096574 | 0.0 | 3.39 Comm | 0.0066731 | 0.0066731 | 0.0066731 | 0.0 | 2.34 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.09 Other | | 0.02719 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 559139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559139 -410.04595 -410.04595 28.297484 22.637734 1.5119353 60.742784 -410.04595 0 559200 -410.04596 -410.04596 -0.44739971 -0.49708662 -0.49121325 -0.35389925 -410.04596 0 559300 -410.04596 -410.04596 -0.12497804 -0.3800527 0.1116202 -0.10650162 -410.04596 0 559400 -410.04596 -410.04596 -0.26656995 -0.52337178 -0.26413208 -0.012205995 -410.04596 0 559500 -410.04596 -410.04596 0.056307783 0.2068633 -0.12188496 0.083945006 -410.04596 0 559535 -410.04596 -410.04596 0.046909183 0.046219006 0.06818762 0.026320924 -410.04596 0 Loop time of 0.365456 on 1 procs for 396 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 = -410.045948157 -410.045962939 -410.045962939 Force two-norm initial, final = 0.0573835 7.51431e-05 Force max component initial, final = 0.0520146 5.83916e-05 Final line search alpha, max atom move = 1 5.83916e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31495 | 0.31495 | 0.31495 | 0.0 | 86.18 Neigh | 0.009305 | 0.009305 | 0.009305 | 0.0 | 2.55 Comm | 0.010075 | 0.010075 | 0.010075 | 0.0 | 2.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.11 Other | | 0.03063 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 559535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559535 -410.05786 -410.05786 -38.389472 12.892729 -32.105965 -95.95518 -410.05786 0 559600 -410.05798 -410.05798 1.7989419 2.0700543 0.47323334 2.8535382 -410.05798 0 559700 -410.05798 -410.05798 -1.186848 -1.48717 -0.38406893 -1.6893052 -410.05798 0 559800 -410.05798 -410.05798 -0.44189495 -0.36057869 -0.078308721 -0.88679742 -410.05798 0 559900 -410.05798 -410.05798 -0.015333634 -0.038117993 -0.014285743 0.0064028327 -410.05798 0 559997 -410.05798 -410.05798 -0.0020448972 0.0093650612 -0.0044742772 -0.011025476 -410.05798 0 Loop time of 0.372389 on 1 procs for 462 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 = -410.057864235 -410.057982857 -410.057982857 Force two-norm initial, final = 0.10074 2.12557e-05 Force max component initial, final = 0.0821689 9.44138e-06 Final line search alpha, max atom move = 1 9.44138e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3172 | 0.3172 | 0.3172 | 0.0 | 85.18 Neigh | 0.0031815 | 0.0031815 | 0.0031815 | 0.0 | 0.85 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.28 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03926 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 559997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559997 -410.08103 -410.08103 -103.75671 5.892283 -64.867106 -252.29531 -410.08103 0 560000 -410.08116 -410.08116 216.47408 -85.406197 259.5291 475.29932 -410.08116 0 560100 -410.08148 -410.08148 1.341546 1.2304137 1.1321568 1.6620675 -410.08148 0 560200 -410.08148 -410.08148 -1.2653683 -2.1357027 -0.21970633 -1.4406957 -410.08148 0 560300 -410.08148 -410.08148 -0.37049577 -0.77395876 -0.12261366 -0.2149149 -410.08148 0 560400 -410.08148 -410.08148 0.06388761 -0.41549126 -0.056318088 0.66347218 -410.08148 0 560500 -410.08148 -410.08148 0.0085094285 0.010383014 0.018426991 -0.0032817203 -410.08148 0 560600 -410.08148 -410.08148 8.0062355e-05 2.3380876e-05 0.000255061 -3.8254814e-05 -410.08148 0 560641 -410.08148 -410.08148 -3.3148882e-06 9.4643775e-05 -6.256733e-05 -4.202111e-05 -410.08148 0 Loop time of 0.521676 on 1 procs for 644 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 = -410.081032583 -410.081482411 -410.081482411 Force two-norm initial, final = 0.241129 1.12637e-07 Force max component initial, final = 0.216039 8.10349e-08 Final line search alpha, max atom move = 1 8.10349e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 82.82 Neigh | 0.018896 | 0.018896 | 0.018896 | 0.0 | 3.62 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.13 Other | | 0.05244 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 560641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560641 -410.11483 -410.11483 -150.21587 36.988779 -93.647596 -393.9888 -410.11483 0 560700 -410.11573 -410.11573 -18.931298 -16.248072 -30.972275 -9.5735466 -410.11573 0 560800 -410.11576 -410.11576 0.19664996 0.67948048 1.1761476 -1.2656782 -410.11576 0 560900 -410.11576 -410.11576 0.01937628 0.023706369 -0.016927305 0.051349775 -410.11576 0 561000 -410.11576 -410.11576 0.00034505816 0.00079125413 0.00086479685 -0.00062087649 -410.11576 0 561100 -410.11576 -410.11576 -8.2996481e-07 -5.3711242e-06 -5.3464953e-06 8.227725e-06 -410.11576 0 561200 -410.11576 -410.11576 2.4556573e-07 2.8786579e-07 6.9563912e-07 -2.4680772e-07 -410.11576 0 561239 -410.11576 -410.11576 -1.2969697e-08 -2.4013233e-08 -1.3328714e-08 -1.5671452e-09 -410.11576 0 Loop time of 0.627452 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 = -410.114826775 -410.115761513 -410.115761513 Force two-norm initial, final = 0.370637 2.52694e-11 Force max component initial, final = 0.33734 2.0557e-11 Final line search alpha, max atom move = 1 2.0557e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52303 | 0.52303 | 0.52303 | 0.0 | 83.36 Neigh | 0.025043 | 0.025043 | 0.025043 | 0.0 | 3.99 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.06105 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 561239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561239 -410.15809 -410.15809 -173.75492 104.49077 -117.56819 -508.18733 -410.15809 0 561300 -410.1595 -410.1595 -17.325342 -5.7200845 -16.383643 -29.872297 -410.1595 0 561400 -410.15954 -410.15954 -1.0935488 1.3032914 0.81069487 -5.3946327 -410.15954 0 561500 -410.15954 -410.15954 -0.43715268 -0.83530117 -0.19568731 -0.28046956 -410.15954 0 561600 -410.15954 -410.15954 0.054510488 0.039390644 0.033144107 0.090996714 -410.15954 0 561700 -410.15954 -410.15954 0.00012006787 -0.00068635935 -0.0021181772 0.0031647401 -410.15954 0 561800 -410.15954 -410.15954 1.6005817e-06 -1.4385882e-06 3.3792544e-06 2.8610788e-06 -410.15954 0 561892 -410.15954 -410.15954 -1.7057462e-08 -2.4192199e-08 -1.4124236e-08 -1.2855952e-08 -410.15954 0 Loop time of 0.528812 on 1 procs for 653 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 = -410.158086791 -410.159543304 -410.159543304 Force two-norm initial, final = 0.480935 3.49407e-11 Force max component initial, final = 0.435062 2.07058e-11 Final line search alpha, max atom move = 1 2.07058e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.428 | 0.428 | 0.428 | 0.0 | 80.94 Neigh | 0.029754 | 0.029754 | 0.029754 | 0.0 | 5.63 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05186 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 561892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561892 -410.20869 -410.20869 -182.01673 178.13207 -137.3883 -586.79396 -410.20869 0 561900 -410.21007 -410.21007 21.040531 86.173046 -80.323308 57.271856 -410.21007 0 562000 -410.21058 -410.21058 4.130109 10.736641 -2.9845484 4.6382341 -410.21058 0 562100 -410.21058 -410.21058 -1.1429609 -1.9072347 -0.3209169 -1.200731 -410.21058 0 562200 -410.21058 -410.21058 -0.64874017 -0.33911642 -1.1921702 -0.41493383 -410.21058 0 562300 -410.21058 -410.21058 0.020904665 0.022815945 0.10619482 -0.066296772 -410.21058 0 562400 -410.21058 -410.21058 0.037438075 0.039381503 0.0764172 -0.003484477 -410.21058 0 562500 -410.21058 -410.21058 0.00010074517 2.8251921e-05 -0.00039119111 0.00066517469 -410.21058 0 562600 -410.21058 -410.21058 2.0325978e-07 -0.00024597399 0.00025060621 -4.0224414e-06 -410.21058 0 562700 -410.21058 -410.21058 -5.3380405e-10 -4.4928093e-09 8.4076651e-09 -5.516268e-09 -410.21058 0 562710 -410.21058 -410.21058 -7.3168337e-10 -6.7724112e-11 3.4871472e-10 -2.4760407e-09 -410.21058 0 Loop time of 0.642479 on 1 procs for 818 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 = -410.20868767 -410.210581524 -410.210581524 Force two-norm initial, final = 0.565008 2.03841e-11 Force max component initial, final = 0.50228 4.94882e-12 Final line search alpha, max atom move = 1 4.94882e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53186 | 0.53186 | 0.53186 | 0.0 | 82.78 Neigh | 0.023233 | 0.023233 | 0.023233 | 0.0 | 3.62 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.39 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.14 Other | | 0.06455 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 54 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 : 562710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562710 -410.26321 -410.26321 -183.11092 229.46503 -154.28746 -624.51032 -410.26321 0 562800 -410.26531 -410.26531 23.521622 32.693167 39.717892 -1.8461939 -410.26531 0 562900 -410.26533 -410.26533 -0.10120247 -0.10440683 0.091213795 -0.29041438 -410.26533 0 563000 -410.26533 -410.26533 0.012144413 -0.050831976 0.07572995 0.011535264 -410.26533 0 563100 -410.26533 -410.26533 -0.00012530668 -0.00012697967 -0.00012646388 -0.00012247648 -410.26533 0 563108 -410.26533 -410.26533 -3.5190257e-05 -3.4376797e-05 -6.1319244e-05 -9.8747312e-06 -410.26533 0 Loop time of 0.338974 on 1 procs for 398 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 = -410.263210414 -410.265334067 -410.265334067 Force two-norm initial, final = 0.611637 7.66827e-08 Force max component initial, final = 0.534477 5.24744e-08 Final line search alpha, max atom move = 1 5.24744e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26433 | 0.26433 | 0.26433 | 0.0 | 77.98 Neigh | 0.029385 | 0.029385 | 0.029385 | 0.0 | 8.67 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 3.61 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.15 Other | | 0.03246 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 563108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563108 -410.31677 -410.31677 -173.66376 254.83902 -166.40272 -609.42758 -410.31677 0 563200 -410.31877 -410.31877 -3.997694 -4.8361416 -4.3785193 -2.7784211 -410.31877 0 563300 -410.31877 -410.31877 0.66495999 1.2324946 0.31409141 0.44829395 -410.31877 0 563400 -410.31877 -410.31877 0.15225018 -0.19532877 0.21406661 0.4380127 -410.31877 0 563500 -410.31877 -410.31877 0.00094778987 0.16807651 -0.071898863 -0.09333428 -410.31877 0 563600 -410.31877 -410.31877 -1.3770207e-06 5.0961049e-05 -1.1440804e-05 -4.3651308e-05 -410.31877 0 563700 -410.31877 -410.31877 -5.464458e-06 -9.8803388e-07 -7.7443463e-07 -1.4630906e-05 -410.31877 0 563800 -410.31877 -410.31877 -2.7196694e-09 -4.9075778e-09 -4.1940285e-10 -2.8320276e-09 -410.31877 0 563801 -410.31877 -410.31877 2.0556866e-09 3.070825e-10 3.4425795e-09 2.4173977e-09 -410.31877 0 Loop time of 0.586325 on 1 procs for 693 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 = -410.316766716 -410.31877221 -410.31877221 Force two-norm initial, final = 0.607882 4.48973e-12 Force max component initial, final = 0.521483 2.94562e-12 Final line search alpha, max atom move = 1 2.94562e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4779 | 0.4779 | 0.4779 | 0.0 | 81.51 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 4.77 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.13 Other | | 0.05943 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 563801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563801 -410.36302 -410.36302 -142.0949 262.95674 -167.57259 -521.66884 -410.36302 0 563900 -410.36448 -410.36448 -2.4079899 -17.583003 0.56227794 9.7967551 -410.36448 0 564000 -410.36448 -410.36448 0.009030756 -0.0024120763 -0.13574504 0.16524938 -410.36448 0 564100 -410.36448 -410.36448 0.0090015786 0.015689181 -0.0067298576 0.018045412 -410.36448 0 564126 -410.36448 -410.36448 8.3968761e-05 -0.00066432304 0.019050996 -0.018134766 -410.36448 0 Loop time of 0.275841 on 1 procs for 325 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 = -410.363017824 -410.364477249 -410.364477249 Force two-norm initial, final = 0.539841 2.34111e-05 Force max component initial, final = 0.446319 1.62991e-05 Final line search alpha, max atom move = 1 1.62991e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22293 | 0.22293 | 0.22293 | 0.0 | 80.82 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 5.76 Comm | 0.0095162 | 0.0095162 | 0.0095162 | 0.0 | 3.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.13 Other | | 0.02711 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 38 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 : 564126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564126 -410.39453 -410.39453 -81.542842 254.71449 -152.14085 -347.20217 -410.39453 0 564200 -410.39517 -410.39517 8.390525 14.88916 3.4327926 6.8496226 -410.39517 0 564300 -410.39519 -410.39519 9.7145476 15.441103 7.6321027 6.0704371 -410.39519 0 564400 -410.39519 -410.39519 -0.12954284 -0.063403954 -0.17495072 -0.15027386 -410.39519 0 564500 -410.39519 -410.39519 -0.20587976 -0.13265113 -0.3872042 -0.097783942 -410.39519 0 564600 -410.39519 -410.39519 -0.00033051836 0.016331514 -0.00068621563 -0.016636853 -410.39519 0 564700 -410.39519 -410.39519 1.0938448e-07 2.647329e-06 -4.0680613e-07 -1.9123694e-06 -410.39519 0 564800 -410.39519 -410.39519 4.6343036e-09 3.4799514e-08 1.117532e-07 -1.326498e-07 -410.39519 0 564900 -410.39519 -410.39519 4.8192562e-09 1.2550603e-08 -1.3648288e-09 3.2719948e-09 -410.39519 0 564982 -410.39519 -410.39519 -1.7264816e-10 5.3794451e-10 -2.4485459e-09 1.3926569e-09 -410.39519 0 Loop time of 0.717171 on 1 procs for 856 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 = -410.394532271 -410.395189179 -410.395189179 Force two-norm initial, final = 0.40212 5.13253e-12 Force max component initial, final = 0.297015 2.09473e-12 Final line search alpha, max atom move = 1 2.09473e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5941 | 0.5941 | 0.5941 | 0.0 | 82.84 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 3.37 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 3.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.07272 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 54 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 : 564982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564982 -410.40424 -410.40424 3.2794123 224.51673 -121.75812 -92.920373 -410.40424 0 565000 -410.40432 -410.40432 -13.557996 -7.5681773 -13.104016 -20.001793 -410.40432 0 565100 -410.40433 -410.40433 -0.36282458 -0.26863352 -1.8046693 0.98482909 -410.40433 0 565200 -410.40433 -410.40433 -0.73694698 -0.79358533 -0.77823435 -0.63902127 -410.40433 0 565300 -410.40433 -410.40433 -0.034280433 0.028737116 -0.016766974 -0.11481144 -410.40433 0 565400 -410.40433 -410.40433 0.0015325185 0.0035784428 -0.012762289 0.013781401 -410.40433 0 565476 -410.40433 -410.40433 0.00011773971 0.0007251861 0.00044116517 -0.00081313212 -410.40433 0 Loop time of 0.409708 on 1 procs for 494 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 = -410.404236356 -410.404328022 -410.404328022 Force two-norm initial, final = 0.234514 1.30887e-06 Force max component initial, final = 0.19205 6.95589e-07 Final line search alpha, max atom move = 1 6.95589e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3402 | 0.3402 | 0.3402 | 0.0 | 83.04 Neigh | 0.012797 | 0.012797 | 0.012797 | 0.0 | 3.12 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 3.37 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.04225 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 565476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565476 -410.38782 -410.38782 98.716007 169.00352 -83.217693 210.36219 -410.38782 0 565500 -410.38809 -410.38809 1.2144018 8.325103 -10.571164 5.8892659 -410.38809 0 565600 -410.38812 -410.38812 1.2835783 1.3444759 2.9063571 -0.40009814 -410.38812 0 565700 -410.38812 -410.38812 1.6721662 1.6881682 3.7217888 -0.39345831 -410.38812 0 565800 -410.38812 -410.38812 0.98551734 2.479345 -0.3187824 0.79598946 -410.38812 0 565900 -410.38812 -410.38812 0.0062886236 -0.11381448 0.69110299 -0.55842264 -410.38812 0 566000 -410.38812 -410.38812 0.0013140298 -0.0011101047 -0.0032221015 0.0082742955 -410.38812 0 566100 -410.38812 -410.38812 -7.981264e-06 0.00022814994 -0.00018531317 -6.6780558e-05 -410.38812 0 566200 -410.38812 -410.38812 8.4911068e-07 6.3467171e-07 1.0370891e-06 8.755712e-07 -410.38812 0 566256 -410.38812 -410.38812 -4.6897281e-09 -3.2383112e-09 -2.8162289e-09 -8.0146443e-09 -410.38812 0 Loop time of 0.617665 on 1 procs for 780 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 = -410.3878154 -410.388118597 -410.388118597 Force two-norm initial, final = 0.251847 9.47908e-12 Force max component initial, final = 0.179942 6.85555e-12 Final line search alpha, max atom move = 1 6.85555e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51042 | 0.51042 | 0.51042 | 0.0 | 82.64 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 2.94 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 3.38 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.06731 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 566256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566256 -410.3456 -410.3456 187.21901 91.715109 -45.547436 515.48936 -410.3456 0 566300 -410.34697 -410.34697 24.576533 13.340629 27.925496 32.463473 -410.34697 0 566400 -410.34702 -410.34702 0.22347367 -3.5750712 1.4985124 2.7469798 -410.34702 0 566500 -410.34702 -410.34702 0.24896835 0.50382707 0.29649799 -0.053420007 -410.34702 0 566600 -410.34702 -410.34702 0.00053407496 0.00087172621 0.0021870832 -0.0014565845 -410.34702 0 566700 -410.34702 -410.34702 6.9342832e-06 6.8589922e-06 6.5173164e-06 7.4265409e-06 -410.34702 0 566800 -410.34702 -410.34702 -1.3249862e-09 -2.1324829e-08 -4.2810808e-08 6.0160679e-08 -410.34702 0 566832 -410.34702 -410.34702 -1.4110515e-10 2.0045309e-09 2.0874171e-09 -4.5152634e-09 -410.34702 0 Loop time of 0.498691 on 1 procs for 576 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 = -410.345598546 -410.347019621 -410.347019621 Force two-norm initial, final = 0.475929 9.32209e-12 Force max component initial, final = 0.440978 3.86225e-12 Final line search alpha, max atom move = 1 3.86225e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40593 | 0.40593 | 0.40593 | 0.0 | 81.40 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 4.78 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 3.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.05073 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 48 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 : 566832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566832 -410.28237 -410.28237 252.00156 0.76144768 -16.663032 771.90628 -410.28237 0 566900 -410.28531 -410.28531 -3.7303078 -2.0316535 -10.037193 0.87792274 -410.28531 0 567000 -410.28536 -410.28536 -0.28337058 -1.0358973 0.99974668 -0.81396109 -410.28536 0 567100 -410.28536 -410.28536 -0.064982659 0.011993759 -0.02377786 -0.18316388 -410.28536 0 567200 -410.28536 -410.28536 0.0062625328 0.018914279 -0.016523791 0.016397111 -410.28536 0 567300 -410.28536 -410.28536 5.2543588e-06 -2.2800157e-05 -6.1181954e-06 4.4681429e-05 -410.28536 0 567332 -410.28536 -410.28536 -8.065736e-09 -9.8251175e-08 1.1091696e-07 -3.6862993e-08 -410.28536 0 Loop time of 0.440668 on 1 procs for 500 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 = -410.282371313 -410.285362339 -410.285362339 Force two-norm initial, final = 0.699157 1.9723e-10 Force max component initial, final = 0.660425 9.49183e-11 Final line search alpha, max atom move = 1 9.49183e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36238 | 0.36238 | 0.36238 | 0.0 | 82.23 Neigh | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.76 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.40 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04606 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 567332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567332 -410.20511 -410.20511 283.4179 -94.552322 -1.1454736 945.95149 -410.20511 0 567400 -410.20934 -410.20934 -7.6973873 -10.015594 -12.485551 -0.59101646 -410.20934 0 567500 -410.20945 -410.20945 2.4187654 2.6880556 4.0415548 0.52668583 -410.20945 0 567600 -410.20945 -410.20945 -0.44260467 -1.1196012 0.36655076 -0.57476356 -410.20945 0 567700 -410.20945 -410.20945 0.0032315276 0.0049799834 -0.020017278 0.024731877 -410.20945 0 567800 -410.20945 -410.20945 5.0354731e-07 5.4775544e-06 5.249176e-06 -9.2160885e-06 -410.20945 0 567887 -410.20945 -410.20945 -8.9800926e-09 -7.9347986e-09 -2.0866462e-08 1.8609827e-09 -410.20945 0 Loop time of 0.506993 on 1 procs for 555 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 = -410.20511385 -410.209445554 -410.209445554 Force two-norm initial, final = 0.860088 2.86235e-11 Force max component initial, final = 0.80949 1.786e-11 Final line search alpha, max atom move = 1 1.786e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40738 | 0.40738 | 0.40738 | 0.0 | 80.35 Neigh | 0.029583 | 0.029583 | 0.029583 | 0.0 | 5.83 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 3.59 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.13 Other | | 0.05109 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 567887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567887 -410.1206 -410.1206 289.34706 -176.27912 4.3945016 1039.9258 -410.1206 0 567900 -410.12492 -410.12492 59.365481 209.93058 -7.7721966 -24.061942 -410.12492 0 568000 -410.12568 -410.12568 1.9637753 1.9843157 2.3306473 1.5763628 -410.12568 0 568100 -410.12568 -410.12568 -0.54638903 -0.45134511 -0.51028605 -0.67753594 -410.12568 0 568200 -410.12568 -410.12568 -0.010699101 -0.0012996774 -0.032174237 0.0013766121 -410.12568 0 568300 -410.12568 -410.12568 -1.028635e-06 8.7216952e-06 -9.5235824e-06 -2.2840176e-06 -410.12568 0 568400 -410.12568 -410.12568 -5.1775644e-07 -6.3738853e-07 -4.3975146e-07 -4.7612933e-07 -410.12568 0 568494 -410.12568 -410.12568 -2.3837705e-09 -1.2842012e-10 -2.7663602e-09 -4.256531e-09 -410.12568 0 Loop time of 0.541523 on 1 procs for 607 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 = -410.120604229 -410.125681245 -410.125681245 Force two-norm initial, final = 0.952896 4.9635e-12 Force max component initial, final = 0.890102 3.64251e-12 Final line search alpha, max atom move = 1 3.64251e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44708 | 0.44708 | 0.44708 | 0.0 | 82.56 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.49 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.13 Other | | 0.05644 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 568494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568494 -410.0347 -410.0347 289.79368 -218.47979 10.444796 1077.416 -410.0347 0 568500 -410.03861 -410.03861 36.72847 156.48967 -3.3051162 -42.999141 -410.03861 0 568600 -410.03992 -410.03992 -2.9187805 -3.2233784 -2.7576369 -2.7753263 -410.03992 0 568700 -410.03995 -410.03995 -0.72392501 -0.87302426 -0.24154038 -1.0572104 -410.03995 0 568800 -410.03995 -410.03995 -0.38986916 -0.10961704 -0.57099811 -0.48899234 -410.03995 0 568900 -410.03995 -410.03995 0.035495482 -0.15535204 0.11459141 0.14724708 -410.03995 0 568998 -410.03995 -410.03995 -6.4401822e-05 -0.00034081881 -0.00031176654 0.00045937989 -410.03995 0 Loop time of 0.427859 on 1 procs for 504 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 = -410.034695307 -410.039952305 -410.039952305 Force two-norm initial, final = 0.991107 3.99843e-06 Force max component initial, final = 0.9224 8.77336e-07 Final line search alpha, max atom move = 1 8.77336e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34117 | 0.34117 | 0.34117 | 0.0 | 79.74 Neigh | 0.030602 | 0.030602 | 0.030602 | 0.0 | 7.15 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 3.45 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.04074 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 71 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 : 568998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568998 -410.0081 -410.0081 130.04036 46.949164 -88.19226 431.36416 -410.0081 0 569000 -410.00816 -410.00816 8.9643018 36.851093 37.878583 -47.836771 -410.00816 0 569100 -410.00883 -410.00883 17.49337 19.119816 14.523874 18.836421 -410.00883 0 569200 -410.00884 -410.00884 0.38094741 -0.93302706 0.45600805 1.6198612 -410.00884 0 569300 -410.00884 -410.00884 -0.097692924 -0.084856546 0.013551147 -0.22177337 -410.00884 0 569400 -410.00884 -410.00884 -0.059816217 -0.1153068 -0.090287397 0.026145542 -410.00884 0 569500 -410.00884 -410.00884 -0.012873902 -0.0058336548 -0.01095546 -0.02183259 -410.00884 0 569521 -410.00884 -410.00884 3.8771429e-06 -7.8680402e-05 0.0011805852 -0.0010902734 -410.00884 0 Loop time of 0.444955 on 1 procs for 523 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 = -410.008100009 -410.008836015 -410.008836015 Force two-norm initial, final = 0.394402 1.58457e-06 Force max component initial, final = 0.369388 1.01115e-06 Final line search alpha, max atom move = 1 1.01115e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36123 | 0.36123 | 0.36123 | 0.0 | 81.18 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 5.37 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 3.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.04431 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 569521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569521 -409.91961 -409.91961 311.27988 -196.39274 16.043189 1114.1892 -409.91961 0 569600 -409.92491 -409.92491 -7.0139784 -13.67798 -27.989999 20.626044 -409.92491 0 569700 -409.92493 -409.92493 -0.82840089 -0.68845507 -1.0387248 -0.75802281 -409.92493 0 569800 -409.92493 -409.92493 -0.0014571296 -0.049683285 0.04512289 0.0001890061 -409.92493 0 569900 -409.92493 -409.92493 -0.0024711423 -0.0027566459 -0.0047055422 4.8761287e-05 -409.92493 0 570000 -409.92493 -409.92493 6.8077083e-08 6.4655084e-07 2.268949e-07 -6.692145e-07 -409.92493 0 570086 -409.92493 -409.92493 -1.5579157e-08 -5.0761172e-09 3.7752241e-08 -7.9413595e-08 -409.92493 0 Loop time of 0.479693 on 1 procs for 565 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 = -409.919607031 -409.924931417 -409.924931417 Force two-norm initial, final = 1.01727 7.67421e-11 Force max component initial, final = 0.954211 6.7999e-11 Final line search alpha, max atom move = 1 6.7999e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39253 | 0.39253 | 0.39253 | 0.0 | 81.83 Neigh | 0.020681 | 0.020681 | 0.020681 | 0.0 | 4.31 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.48 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.12 Other | | 0.04912 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 570086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570086 -409.84534 -409.84534 304.05732 -160.6694 26.435589 1046.4058 -409.84534 0 570100 -409.84926 -409.84926 26.488809 -199.61508 212.07479 67.006711 -409.84926 0 570200 -409.84988 -409.84988 10.645694 5.7006832 5.8694834 20.366915 -409.84988 0 570300 -409.84988 -409.84988 2.2245021 0.58886997 2.483667 3.6009693 -409.84988 0 570400 -409.84989 -409.84989 0.82336355 0.82250404 -0.085817762 1.7334044 -409.84989 0 570500 -409.84989 -409.84989 0.051384845 -0.12554771 0.35708519 -0.077382943 -409.84989 0 570600 -409.84989 -409.84989 -0.0043729547 -0.0054204759 -0.0030148273 -0.004683561 -409.84989 0 570700 -409.84989 -409.84989 -0.00019898585 -0.0001626574 -0.00036980983 -6.4490316e-05 -409.84989 0 570800 -409.84989 -409.84989 -1.9375189e-06 -1.2836997e-06 -1.2083469e-06 -3.3205102e-06 -409.84989 0 570900 -409.84989 -409.84989 1.1580243e-08 2.2207522e-08 -1.9609671e-08 3.2142879e-08 -409.84989 0 570932 -409.84989 -409.84989 1.6347739e-08 1.7217435e-09 3.3142238e-08 1.4179236e-08 -409.84989 0 Loop time of 0.723321 on 1 procs for 846 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 = -409.845342857 -409.849885368 -409.849885368 Force two-norm initial, final = 0.950149 3.11506e-11 Force max component initial, final = 0.896401 2.83983e-11 Final line search alpha, max atom move = 1 2.83983e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59927 | 0.59927 | 0.59927 | 0.0 | 82.85 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 3.63 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 3.32 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.12 Other | | 0.07269 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 61 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 : 570932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570932 -409.78272 -409.78272 279.29671 -118.46563 26.987797 929.36797 -409.78272 0 571000 -409.78619 -409.78619 -25.525529 -37.005451 -8.537091 -31.034045 -409.78619 0 571100 -409.78622 -409.78622 -3.3093802 -3.4158588 -2.1049387 -4.407343 -409.78622 0 571200 -409.78623 -409.78623 0.11942256 0.91463386 -1.0511583 0.49479215 -409.78623 0 571300 -409.78623 -409.78623 -0.0076323954 -0.49660004 0.65059123 -0.17688838 -409.78623 0 571400 -409.78623 -409.78623 -0.0018805194 -0.0068849622 -0.01780521 0.019048614 -409.78623 0 571500 -409.78623 -409.78623 -0.00037411748 -0.0008248757 -0.00039960807 0.00010213133 -409.78623 0 571600 -409.78623 -409.78623 1.7763253e-07 5.6532498e-07 -6.3620154e-07 6.0377414e-07 -409.78623 0 571700 -409.78623 -409.78623 -2.7330734e-08 4.6539339e-09 -1.1212176e-07 2.5475625e-08 -409.78623 0 571738 -409.78623 -409.78623 2.4049703e-09 4.1758844e-09 -5.1909077e-09 8.2299342e-09 -409.78623 0 Loop time of 0.664107 on 1 procs for 806 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 = -409.782720184 -409.786225828 -409.786225828 Force two-norm initial, final = 0.839759 9.53459e-12 Force max component initial, final = 0.796358 7.0513e-12 Final line search alpha, max atom move = 1 7.0513e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5382 | 0.5382 | 0.5382 | 0.0 | 81.04 Neigh | 0.038102 | 0.038102 | 0.038102 | 0.0 | 5.74 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 3.38 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.12 Other | | 0.06439 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 571738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571738 -409.73222 -409.73222 233.28729 -88.172619 14.173341 773.86113 -409.73222 0 571800 -409.73459 -409.73459 41.54702 5.6946591 71.745965 47.200436 -409.73459 0 571900 -409.73462 -409.73462 0.21347726 0.77223867 -0.51592701 0.38412012 -409.73462 0 572000 -409.73462 -409.73462 0.25755123 0.22157156 0.18479346 0.36628867 -409.73462 0 572100 -409.73462 -409.73462 -0.020201166 -0.66195428 0.20581125 0.39553954 -409.73462 0 572200 -409.73462 -409.73462 0.0036997621 0.035705097 -0.0054110312 -0.019194779 -409.73462 0 572300 -409.73462 -409.73462 -0.00018535493 -0.00017059146 -0.00018218896 -0.00020328437 -409.73462 0 572400 -409.73462 -409.73462 -4.2955469e-07 -5.6362975e-06 2.5638676e-06 1.7837658e-06 -409.73462 0 572500 -409.73462 -409.73462 8.1622735e-09 -4.1809215e-09 6.9928488e-09 2.1674893e-08 -409.73462 0 572600 -409.73462 -409.73462 -1.1470955e-08 -2.0733613e-08 6.2930945e-09 -1.9972348e-08 -409.73462 0 572638 -409.73462 -409.73462 -3.2248693e-09 -3.6601103e-09 6.1280003e-10 -6.6272975e-09 -409.73462 0 Loop time of 0.801316 on 1 procs for 900 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 = -409.73221884 -409.734620846 -409.734620846 Force two-norm initial, final = 0.697305 8.99549e-12 Force max component initial, final = 0.663276 5.67976e-12 Final line search alpha, max atom move = 1 5.67976e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66437 | 0.66437 | 0.66437 | 0.0 | 82.91 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 3.36 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 3.35 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.12 Other | | 0.08199 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 60 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 : 572638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572638 -409.69322 -409.69322 179.338 -62.686608 -1.2228356 601.92345 -409.69322 0 572700 -409.69465 -409.69465 -3.7942846 18.680668 -8.1017445 -21.961778 -409.69465 0 572800 -409.69467 -409.69467 0.04859323 -0.01140262 -0.03519729 0.1923796 -409.69467 0 572900 -409.69467 -409.69467 -0.0066948755 0.004867747 -0.017746475 -0.0072058982 -409.69467 0 573000 -409.69467 -409.69467 -4.7419021e-06 0.00045080809 0.00045914697 -0.00092418076 -409.69467 0 573100 -409.69467 -409.69467 -6.839842e-08 3.4118472e-06 -1.9611505e-06 -1.655892e-06 -409.69467 0 573153 -409.69467 -409.69467 -2.1808798e-08 -2.2540421e-08 -2.2271323e-08 -2.0614649e-08 -409.69467 0 Loop time of 0.486289 on 1 procs for 515 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 = -409.693222909 -409.694665663 -409.694665663 Force two-norm initial, final = 0.541308 3.91168e-11 Force max component initial, final = 0.516019 1.93278e-11 Final line search alpha, max atom move = 1 1.93278e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3966 | 0.3966 | 0.3966 | 0.0 | 81.56 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 4.58 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.42 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.05007 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 573153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573153 -409.6655 -409.6655 127.99159 -34.11267 -8.614123 426.70157 -409.6655 0 573200 -409.66621 -409.66621 -32.08871 -46.125718 -17.417867 -32.722545 -409.66621 0 573300 -409.66622 -409.66622 0.94753132 1.5651538 0.60932095 0.6681192 -409.66622 0 573400 -409.66622 -409.66622 0.17333854 0.2971196 0.089954848 0.13294118 -409.66622 0 573500 -409.66622 -409.66622 0.12916338 0.0014006574 0.34548871 0.040600767 -409.66622 0 573536 -409.66622 -409.66622 -0.023168015 -0.010316314 -0.026197895 -0.032989834 -409.66622 0 Loop time of 0.322196 on 1 procs for 383 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 = -409.665502375 -409.666223015 -409.666223015 Force two-norm initial, final = 0.382673 5.44764e-05 Force max component initial, final = 0.365866 2.82851e-05 Final line search alpha, max atom move = 1 2.82851e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26867 | 0.26867 | 0.26867 | 0.0 | 83.39 Neigh | 0.010558 | 0.010558 | 0.010558 | 0.0 | 3.28 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 3.29 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.12 Other | | 0.03188 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 573536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573536 -409.64976 -409.64976 77.471857 -9.3067854 -8.660489 250.38284 -409.64976 0 573600 -409.65 -409.65 4.1586183 6.1079243 3.7430904 2.6248403 -409.65 0 573700 -409.65001 -409.65001 -0.005315897 -0.2201747 0.10958937 0.094637638 -409.65001 0 573800 -409.65001 -409.65001 -0.17283968 -0.53803427 0.76858372 -0.74906848 -409.65001 0 573900 -409.65001 -409.65001 -0.059027574 -0.045140189 -0.015084852 -0.11685768 -409.65001 0 574000 -409.65001 -409.65001 -0.035101339 -0.040181197 -0.045308418 -0.019814402 -409.65001 0 574018 -409.65001 -409.65001 -3.27928e-05 0.0048978076 -0.0044681188 -0.00052806725 -409.65001 0 Loop time of 0.392797 on 1 procs for 482 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 = -409.649760441 -409.65000597 -409.65000597 Force two-norm initial, final = 0.223764 5.73688e-06 Force max component initial, final = 0.214711 4.20035e-06 Final line search alpha, max atom move = 1 4.20035e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32777 | 0.32777 | 0.32777 | 0.0 | 83.44 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.10 Comm | 0.012991 | 0.012991 | 0.012991 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.26 Other | | 0.03877 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 574018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574018 -409.64696 -409.64696 27.403728 12.962806 -5.7408549 74.989233 -409.64696 0 574100 -409.64698 -409.64698 -0.24418119 -0.52872458 -0.43130232 0.22748335 -409.64698 0 574200 -409.64698 -409.64698 -0.23219046 0.077469491 -0.31606672 -0.45797415 -409.64698 0 574300 -409.64698 -409.64698 -0.21420972 -0.35245172 -0.29967754 0.0095000976 -409.64698 0 574400 -409.64698 -409.64698 0.0056914633 -0.08479523 -0.058468254 0.16033787 -409.64698 0 574500 -409.64698 -409.64698 -2.5689512e-06 0.00034172293 -0.00017142132 -0.00017800846 -409.64698 0 574600 -409.64698 -409.64698 -5.6981931e-08 -3.48592e-08 -7.7975959e-08 -5.8110632e-08 -409.64698 0 574672 -409.64698 -409.64698 -7.4025766e-09 -6.9932697e-09 -7.8860477e-09 -7.3284124e-09 -409.64698 0 Loop time of 0.536313 on 1 procs for 654 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 = -409.646958109 -409.646983801 -409.646983801 Force two-norm initial, final = 0.068204 1.20338e-11 Force max component initial, final = 0.0643102 6.76326e-12 Final line search alpha, max atom move = 1 6.76326e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46071 | 0.46071 | 0.46071 | 0.0 | 85.90 Neigh | 0.0036294 | 0.0036294 | 0.0036294 | 0.0 | 0.68 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 3.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.13 Other | | 0.05411 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 574672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574672 -409.65718 -409.65718 -22.662759 32.098985 -1.9983933 -98.088868 -409.65718 0 574700 -409.65724 -409.65724 -0.98749997 5.797995 3.058811 -11.819306 -409.65724 0 574800 -409.65725 -409.65725 -0.83134281 1.0258583 -2.378476 -1.1414107 -409.65725 0 574900 -409.65725 -409.65725 -0.55895476 0.047684304 -0.82570642 -0.89884217 -409.65725 0 575000 -409.65725 -409.65725 -0.37994539 0.084452602 -0.98569567 -0.2385931 -409.65725 0 575100 -409.65725 -409.65725 -0.0096916395 -0.011671758 -0.010198041 -0.0072051195 -409.65725 0 575200 -409.65725 -409.65725 -3.3439304e-06 2.9638587e-05 -2.1406195e-05 -1.8264183e-05 -409.65725 0 575297 -409.65725 -409.65725 -2.2788267e-10 -1.4699158e-10 -1.1061386e-09 5.6948214e-10 -409.65725 0 Loop time of 0.527417 on 1 procs for 625 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 = -409.657184229 -409.657247784 -409.657247784 Force two-norm initial, final = 0.0947682 1.34453e-11 Force max component initial, final = 0.0841223 2.6504e-12 Final line search alpha, max atom move = 1 2.6504e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44695 | 0.44695 | 0.44695 | 0.0 | 84.74 Neigh | 0.0085855 | 0.0085855 | 0.0085855 | 0.0 | 1.63 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 3.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.05384 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 575297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575297 -409.67935 -409.67935 -75.052615 44.585978 1.2639683 -271.00779 -409.67935 0 575300 -409.67944 -409.67944 110.79435 -139.09808 79.635825 391.84532 -409.67944 0 575400 -409.6797 -409.6797 -2.3878085 -21.467652 -3.5513 17.855527 -409.6797 0 575500 -409.6797 -409.6797 0.40743369 -1.4773446 2.0318494 0.66779619 -409.6797 0 575600 -409.6797 -409.6797 0.33187824 -0.87822742 0.35638931 1.5174728 -409.6797 0 575700 -409.67971 -409.67971 0.47293743 0.49750018 0.55480843 0.36650369 -409.67971 0 575800 -409.67971 -409.67971 0.00090179405 0.00051156364 0.0012384984 0.00095532012 -409.67971 0 575900 -409.67971 -409.67971 1.2621702e-05 1.0058647e-05 1.4314172e-05 1.3492286e-05 -409.67971 0 576000 -409.67971 -409.67971 -6.5834372e-08 -3.1713022e-07 -2.6878013e-07 3.8840723e-07 -409.67971 0 576077 -409.67971 -409.67971 -9.7670875e-09 1.5121918e-08 -7.425297e-09 -3.6997883e-08 -409.67971 0 Loop time of 0.688835 on 1 procs for 780 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 = -409.679351518 -409.679705133 -409.679705133 Force two-norm initial, final = 0.247769 3.55773e-11 Force max component initial, final = 0.232414 3.17301e-11 Final line search alpha, max atom move = 1 3.17301e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56808 | 0.56808 | 0.56808 | 0.0 | 82.47 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 3.97 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 3.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.13 Other | | 0.06898 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 Neighbor list builds = 58 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 : 576077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576077 -409.71225 -409.71225 -129.25648 58.995982 0.3848719 -447.15031 -409.71225 0 576100 -409.71309 -409.71309 -18.513497 -9.4632602 -26.221982 -19.855249 -409.71309 0 576200 -409.71315 -409.71315 1.7909721 3.1454165 1.0657111 1.1617886 -409.71315 0 576300 -409.71315 -409.71315 0.84639298 -0.69539158 0.86549125 2.3690793 -409.71315 0 576400 -409.71315 -409.71315 0.0086999503 0.0048903666 0.0061148555 0.015094629 -409.71315 0 576500 -409.71315 -409.71315 9.1957795e-05 0.00026365078 -1.8622318e-05 3.0844924e-05 -409.71315 0 576600 -409.71315 -409.71315 1.2997471e-08 -6.4464445e-08 2.5704079e-07 -1.5358393e-07 -409.71315 0 576605 -409.71315 -409.71315 -6.9158304e-08 -5.7590189e-08 -6.5632105e-08 -8.4252619e-08 -409.71315 0 Loop time of 0.455488 on 1 procs for 528 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 = -409.71225166 -409.713149794 -409.713149794 Force two-norm initial, final = 0.404806 1.15599e-10 Force max component initial, final = 0.383445 7.2253e-11 Final line search alpha, max atom move = 1 7.2253e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37861 | 0.37861 | 0.37861 | 0.0 | 83.12 Neigh | 0.016329 | 0.016329 | 0.016329 | 0.0 | 3.58 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.04524 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 576605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576605 -409.75572 -409.75572 -189.12703 72.40448 -9.2454147 -630.54016 -409.75572 0 576700 -409.75743 -409.75743 1.523991 6.2369856 8.5241655 -10.189178 -409.75743 0 576800 -409.75744 -409.75744 -1.9817428 -3.1318544 0.82865199 -3.642026 -409.75744 0 576900 -409.75744 -409.75744 0.17136209 0.12132713 -0.11293515 0.50569428 -409.75744 0 577000 -409.75744 -409.75744 -0.015763263 -0.013529408 -0.018600966 -0.015159413 -409.75744 0 577100 -409.75744 -409.75744 -0.0019495615 0.00046806526 -0.0028803406 -0.0034364092 -409.75744 0 577200 -409.75744 -409.75744 -1.7044072e-05 2.7816642e-07 -0.00012806373 7.6653348e-05 -409.75744 0 577300 -409.75744 -409.75744 -1.0302247e-06 -1.0615299e-06 -8.1671401e-07 -1.2124302e-06 -409.75744 0 577400 -409.75744 -409.75744 -2.1187683e-10 -1.3769229e-09 4.7385955e-10 2.6743282e-10 -409.75744 0 577403 -409.75744 -409.75744 -1.6380665e-10 1.2688408e-09 -3.1042361e-09 1.3439754e-09 -409.75744 0 Loop time of 0.739019 on 1 procs for 798 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 = -409.755716838 -409.757443589 -409.757443589 Force two-norm initial, final = 0.567757 5.51644e-12 Force max component initial, final = 0.54064 2.66114e-12 Final line search alpha, max atom move = 1 2.66114e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60044 | 0.60044 | 0.60044 | 0.0 | 81.25 Neigh | 0.03436 | 0.03436 | 0.03436 | 0.0 | 4.65 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 3.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.12 Other | | 0.07888 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 577403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577403 -409.81075 -409.81075 -252.57478 80.276933 -25.263859 -812.7374 -409.81075 0 577500 -409.81357 -409.81357 3.7835844 0.20431064 1.6829887 9.463454 -409.81357 0 577600 -409.81358 -409.81358 2.636627 0.53473366 4.8266051 2.5485421 -409.81358 0 577700 -409.81358 -409.81358 -0.6945058 -2.0661242 -0.62551621 0.60812297 -409.81358 0 577800 -409.81358 -409.81358 0.060477479 -0.81723999 0.21134822 0.78732422 -409.81358 0 577900 -409.81358 -409.81358 -0.0010119013 -0.0051413827 0.0005386549 0.0015670239 -409.81358 0 578000 -409.81358 -409.81358 -2.1093761e-06 -5.8079974e-05 1.472246e-05 3.7029386e-05 -409.81358 0 578100 -409.81358 -409.81358 -2.0044074e-07 -1.5493159e-06 -3.6655615e-07 1.3145498e-06 -409.81358 0 578188 -409.81358 -409.81358 -7.8840458e-09 -1.6816925e-08 -2.167136e-08 1.4836148e-08 -409.81358 0 Loop time of 0.634607 on 1 procs for 785 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 = -409.810747501 -409.813578634 -409.813578634 Force two-norm initial, final = 0.729325 4.19902e-11 Force max component initial, final = 0.696732 1.85735e-11 Final line search alpha, max atom move = 1 1.85735e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52633 | 0.52633 | 0.52633 | 0.0 | 82.94 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 3.87 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 3.34 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.0617 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 578188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578188 -409.87835 -409.87835 -300.17963 98.911122 -34.804143 -964.64587 -409.87835 0 578200 -409.88163 -409.88163 -19.449957 -22.842804 -30.556355 -4.9507115 -409.88163 0 578300 -409.88235 -409.88235 10.667846 18.177643 6.9667786 6.8591161 -409.88235 0 578400 -409.88236 -409.88236 0.67999551 0.11712301 2.6891076 -0.76624412 -409.88236 0 578500 -409.88236 -409.88236 -0.67444141 -0.21997779 -1.8949846 0.091638155 -409.88236 0 578600 -409.88236 -409.88236 -0.47842512 -0.72385719 -0.1547781 -0.55664006 -409.88236 0 578700 -409.88236 -409.88236 -0.35635348 -0.49116417 -0.1914148 -0.38648148 -409.88236 0 578800 -409.88236 -409.88236 -0.31169447 -0.42476993 -0.27373852 -0.23657495 -409.88236 0 578900 -409.88236 -409.88236 0.1440802 0.39517351 -0.13895065 0.17601775 -409.88236 0 579000 -409.88236 -409.88236 0.0027055331 0.013152652 0.0034233215 -0.0084593741 -409.88236 0 579100 -409.88236 -409.88236 -1.8849512e-06 -9.4925279e-06 -3.3380584e-06 7.1757326e-06 -409.88236 0 579200 -409.88236 -409.88236 -2.3676839e-08 -7.3540428e-08 -1.1779835e-07 1.2030826e-07 -409.88236 0 579260 -409.88236 -409.88236 -1.9108794e-08 -2.1381596e-08 -2.9821073e-08 -6.1237124e-09 -409.88236 0 Loop time of 0.897061 on 1 procs for 1072 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 = -409.878345154 -409.882360748 -409.882360748 Force two-norm initial, final = 0.865643 3.23621e-11 Force max component initial, final = 0.826755 2.5551e-11 Final line search alpha, max atom move = 1 2.5551e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75015 | 0.75015 | 0.75015 | 0.0 | 83.62 Neigh | 0.028015 | 0.028015 | 0.028015 | 0.0 | 3.12 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 3.30 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.12 Other | | 0.08799 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 579260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579260 -409.95785 -409.95785 -320.51041 130.71396 -30.801864 -1061.4433 -409.95785 0 579300 -409.96251 -409.96251 -112.64415 -102.77465 -117.76401 -117.3938 -409.96251 0 579400 -409.96284 -409.96284 -3.1883326 2.9454045 -10.057282 -2.4531207 -409.96284 0 579500 -409.96284 -409.96284 -0.28891736 -1.3661798 0.018955403 0.48047234 -409.96284 0 579600 -409.96284 -409.96284 -0.19068889 0.14224001 -0.080073418 -0.63423327 -409.96284 0 579700 -409.96284 -409.96284 -0.0041253208 -0.0039321828 -0.0017329849 -0.0067107948 -409.96284 0 579800 -409.96284 -409.96284 0.00028413499 0.00033069234 -9.1928578e-05 0.0006136412 -409.96284 0 579900 -409.96284 -409.96284 -3.6225486e-07 -7.2069437e-07 3.1570159e-07 -6.8177179e-07 -409.96284 0 579991 -409.96284 -409.96284 3.3176973e-08 4.3242955e-08 4.986284e-09 5.130168e-08 -409.96284 0 Loop time of 0.640328 on 1 procs for 731 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 = -409.957847359 -409.962842949 -409.962842949 Force two-norm initial, final = 0.955437 5.86355e-11 Force max component initial, final = 0.909452 4.39629e-11 Final line search alpha, max atom move = 1 4.39629e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51623 | 0.51623 | 0.51623 | 0.0 | 80.62 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 6.24 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 3.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.06158 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 90 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 : 579991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579991 -410.04637 -410.04637 -322.19162 155.10217 -20.457925 -1101.2191 -410.04637 0 580000 -410.05047 -410.05047 -398.9671 -163.31901 -455.16417 -578.4181 -410.05047 0 580100 -410.05194 -410.05194 -2.431214 -10.000148 6.1215042 -3.4149982 -410.05194 0 580200 -410.05197 -410.05197 -6.0678799 -9.8756768 4.5932304 -12.921193 -410.05197 0 580300 -410.05198 -410.05198 0.22056937 0.27050818 0.092087768 0.29911216 -410.05198 0 580400 -410.05198 -410.05198 0.0053442732 0.015181041 0.10014327 -0.099291495 -410.05198 0 580500 -410.05198 -410.05198 0.00011482981 -4.6730172e-05 0.00014569607 0.00024552353 -410.05198 0 580600 -410.05198 -410.05198 -4.4098479e-08 -1.6203929e-07 7.6532837e-09 2.2090575e-08 -410.05198 0 580609 -410.05198 -410.05198 5.6472767e-09 1.2383945e-08 7.8873911e-09 -3.3295062e-09 -410.05198 0 Loop time of 0.559288 on 1 procs for 618 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 = -410.046366931 -410.051978868 -410.051978868 Force two-norm initial, final = 0.995403 2.55077e-11 Force max component initial, final = 0.943246 1.0602e-11 Final line search alpha, max atom move = 1 1.0602e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44704 | 0.44704 | 0.44704 | 0.0 | 79.93 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 6.94 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 3.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05383 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 580609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580609 -410.13943 -410.13943 -321.3212 145.30849 -14.94971 -1094.3224 -410.13943 0 580700 -410.14523 -410.14523 -1.55649 37.096819 -16.810557 -24.955733 -410.14523 0 580800 -410.14525 -410.14525 -0.88196454 -0.91102251 -0.80301638 -0.93185474 -410.14525 0 580900 -410.14525 -410.14525 0.20634444 0.4261845 0.3140937 -0.12124488 -410.14525 0 581000 -410.14525 -410.14525 0.04744516 0.0088142829 0.10630563 0.02721557 -410.14525 0 581075 -410.14525 -410.14525 -0.0057842394 -0.006746009 -0.0063206852 -0.0042860239 -410.14525 0 Loop time of 0.439704 on 1 procs for 466 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 = -410.139430749 -410.145250373 -410.145250373 Force two-norm initial, final = 0.990771 9.52469e-06 Force max component initial, final = 0.937061 5.77355e-06 Final line search alpha, max atom move = 1 5.77355e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34592 | 0.34592 | 0.34592 | 0.0 | 78.67 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 8.07 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 3.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.11 Other | | 0.04257 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 581075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581075 -410.23162 -410.23162 -320.25234 97.425801 -14.790105 -1043.3927 -410.23162 0 581100 -410.23678 -410.23678 -107.50046 3.7243664 -179.7653 -146.46043 -410.23678 0 581200 -410.23715 -410.23715 -2.2801267 -1.5017408 -1.4227309 -3.9159082 -410.23715 0 581300 -410.23715 -410.23715 -0.35461003 -0.16742245 -0.78960795 -0.1067997 -410.23715 0 581400 -410.23715 -410.23715 -0.70900086 -1.4384863 -0.17344772 -0.51506861 -410.23715 0 581500 -410.23715 -410.23715 0.18380103 0.064117161 0.32077264 0.16651329 -410.23715 0 581600 -410.23715 -410.23715 0.18586215 0.37546896 0.18861785 -0.006500368 -410.23715 0 581700 -410.23715 -410.23715 0.0023181339 0.0055164097 0.00012718621 0.0013108059 -410.23715 0 581800 -410.23715 -410.23715 -3.790659e-06 2.9635507e-05 -2.0570078e-05 -2.0437406e-05 -410.23715 0 581852 -410.23715 -410.23715 -1.2296622e-06 -1.6996959e-06 -8.5978845e-07 -1.1295021e-06 -410.23715 0 Loop time of 0.686829 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.231622556 -410.237150711 -410.237150711 Force two-norm initial, final = 0.943067 3.23973e-09 Force max component initial, final = 0.893196 1.4543e-09 Final line search alpha, max atom move = 0.5 7.27148e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56576 | 0.56576 | 0.56576 | 0.0 | 82.37 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 4.05 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.06926 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 581852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581852 -410.31658 -410.31658 -304.95721 29.75917 -7.5268583 -937.10393 -410.31658 0 581900 -410.321 -410.321 25.648934 33.247925 29.35491 14.343967 -410.321 0 582000 -410.32118 -410.32118 0.76964903 1.6247069 0.51518737 0.16905286 -410.32118 0 582100 -410.32118 -410.32118 0.56746023 0.89886092 0.22565547 0.5778643 -410.32118 0 582200 -410.32118 -410.32118 0.00043251283 0.00056581275 0.0028665547 -0.002134829 -410.32118 0 582300 -410.32118 -410.32118 8.5303316e-09 2.0739703e-07 1.8232763e-07 -3.6413367e-07 -410.32118 0 582400 -410.32118 -410.32118 -7.8337364e-09 -7.9848501e-09 -6.3281304e-09 -9.1882286e-09 -410.32118 0 582417 -410.32118 -410.32118 -8.5567878e-09 -1.1018186e-08 7.3250526e-09 -2.197723e-08 -410.32118 0 Loop time of 0.505552 on 1 procs for 565 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 = -410.31657766 -410.321178467 -410.321178467 Force two-norm initial, final = 0.845299 2.21093e-11 Force max component initial, final = 0.801987 1.88121e-11 Final line search alpha, max atom move = 1 1.88121e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40708 | 0.40708 | 0.40708 | 0.0 | 80.52 Neigh | 0.031986 | 0.031986 | 0.031986 | 0.0 | 6.33 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.43 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04841 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 582417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582417 -410.38697 -410.38697 -261.27535 -42.157493 17.826341 -759.49489 -410.38697 0 582500 -410.39003 -410.39003 9.054217 24.370054 1.2674621 1.5251346 -410.39003 0 582600 -410.39005 -410.39005 2.8163564 3.4489429 -0.48126096 5.4813872 -410.39005 0 582700 -410.39005 -410.39005 2.2958176 0.32521463 5.4609806 1.1012574 -410.39005 0 582800 -410.39006 -410.39006 0.11000439 -0.73964055 0.65725619 0.41239753 -410.39006 0 582900 -410.39006 -410.39006 0.072697955 0.077242772 0.061912668 0.078938424 -410.39006 0 583000 -410.39006 -410.39006 -0.00086145727 0.0018802512 0.00019135184 -0.0046559748 -410.39006 0 583100 -410.39006 -410.39006 -0.00031610079 0.0045658518 -0.024487061 0.018972907 -410.39006 0 583200 -410.39006 -410.39006 -9.8265042e-07 -1.1223036e-06 -1.0951678e-06 -7.3047985e-07 -410.39006 0 583300 -410.39006 -410.39006 7.2364072e-08 5.4542166e-08 7.9440346e-08 8.3109705e-08 -410.39006 0 583339 -410.39006 -410.39006 -3.673252e-08 -5.551829e-08 -2.5741621e-08 -2.8937649e-08 -410.39006 0 Loop time of 0.825245 on 1 procs for 922 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 = -410.386972135 -410.390055164 -410.390055164 Force two-norm initial, final = 0.686625 6.03382e-11 Force max component initial, final = 0.649821 4.74858e-11 Final line search alpha, max atom move = 1 4.74858e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67248 | 0.67248 | 0.67248 | 0.0 | 81.49 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 5.30 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 3.38 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.12 Other | | 0.07994 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 583339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583339 -410.4356 -410.4356 -185.68184 -112.67781 62.259503 -506.62721 -410.4356 0 583400 -410.43698 -410.43698 5.9415405 10.020809 9.9207709 -2.1169579 -410.43698 0 583500 -410.43701 -410.43701 -1.486454 -1.9470248 -1.8602929 -0.65204441 -410.43701 0 583600 -410.43701 -410.43701 0.48342974 0.18557109 0.61804629 0.64667185 -410.43701 0 583700 -410.43701 -410.43701 0.18082916 0.23695252 0.11712535 0.18840963 -410.43701 0 583800 -410.43701 -410.43701 -0.026455328 -0.036329046 -0.029437862 -0.013599076 -410.43701 0 583900 -410.43701 -410.43701 2.9764088e-07 0.00021442289 -3.9787794e-05 -0.00017374217 -410.43701 0 583964 -410.43701 -410.43701 -1.2022113e-07 -1.4225597e-05 2.8098388e-05 -1.4233454e-05 -410.43701 0 Loop time of 0.55075 on 1 procs for 625 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 = -410.435598363 -410.437012158 -410.437012158 Force two-norm initial, final = 0.47133 2.96894e-08 Force max component initial, final = 0.433377 2.40302e-08 Final line search alpha, max atom move = 1 2.40302e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46064 | 0.46064 | 0.46064 | 0.0 | 83.64 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 2.83 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 3.24 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.13 Other | | 0.05588 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 583964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583964 -410.45762 -410.45762 -88.555952 -178.63147 117.50129 -204.53768 -410.45762 0 584000 -410.45789 -410.45789 0.71566061 3.900413 -7.729299 5.9758678 -410.45789 0 584100 -410.4579 -410.4579 1.2211773 1.3526988 1.3402309 0.97060209 -410.4579 0 584200 -410.4579 -410.4579 1.6498992 1.4794882 1.8012452 1.6689642 -410.4579 0 584300 -410.4579 -410.4579 0.95063609 1.1914881 0.22676957 1.4336506 -410.4579 0 584400 -410.45791 -410.45791 -0.63620624 -1.3333823 -0.087029627 -0.48820681 -410.45791 0 584500 -410.45791 -410.45791 -0.02841558 0.18346751 -0.088308805 -0.18040544 -410.45791 0 584600 -410.45791 -410.45791 0.0059434867 0.01468842 0.0057809599 -0.0026389193 -410.45791 0 584700 -410.45791 -410.45791 -6.5648462e-05 -0.0012076351 -0.00053754263 0.0015482323 -410.45791 0 584800 -410.45791 -410.45791 -2.0461503e-07 9.9925259e-08 -3.7685475e-07 -3.369156e-07 -410.45791 0 584833 -410.45791 -410.45791 -1.2044895e-08 -1.5868042e-08 -7.234588e-09 -1.3032055e-08 -410.45791 0 Loop time of 0.724472 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 = -410.457619189 -410.457905408 -410.457905408 Force two-norm initial, final = 0.261779 2.04798e-11 Force max component initial, final = 0.174939 1.35722e-11 Final line search alpha, max atom move = 1 1.35722e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 84.78 Neigh | 0.011221 | 0.011221 | 0.011221 | 0.0 | 1.55 Comm | 0.024256 | 0.024256 | 0.024256 | 0.0 | 3.35 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.13 Other | | 0.07369 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 584833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584833 -410.45266 -410.45266 8.6863438 -236.98998 170.16168 92.887333 -410.45266 0 584900 -410.45276 -410.45276 0.91936164 8.8347616 -1.563704 -4.5129726 -410.45276 0 585000 -410.45276 -410.45276 2.2638216 3.792758 -0.403434 3.4021408 -410.45276 0 585100 -410.45276 -410.45276 -0.22837186 -0.37760035 -0.25209195 -0.055423263 -410.45276 0 585200 -410.45276 -410.45276 0.018221119 0.022385937 0.023798836 0.0084785843 -410.45276 0 585300 -410.45276 -410.45276 -9.7587222e-05 0.00017222981 -0.00033633843 -0.00012865305 -410.45276 0 585400 -410.45276 -410.45276 -6.2750555e-05 -6.015484e-05 -5.5638327e-05 -7.2458497e-05 -410.45276 0 585500 -410.45276 -410.45276 -7.8529508e-06 -2.5377802e-05 8.8723746e-06 -7.0534247e-06 -410.45276 0 585600 -410.45276 -410.45276 -6.6071296e-09 6.1283002e-08 -4.3680991e-08 -3.74234e-08 -410.45276 0 585624 -410.45276 -410.45276 2.0408624e-08 8.3564761e-09 1.2820294e-08 4.0049101e-08 -410.45276 0 Loop time of 0.657524 on 1 procs for 791 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 = -410.452658579 -410.452758301 -410.452758301 Force two-norm initial, final = 0.26396 3.78745e-11 Force max component initial, final = 0.202681 3.42496e-11 Final line search alpha, max atom move = 1 3.42496e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55892 | 0.55892 | 0.55892 | 0.0 | 85.00 Neigh | 0.0097203 | 0.0097203 | 0.0097203 | 0.0 | 1.48 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 3.24 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.06662 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 585624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585624 -410.42488 -410.42488 85.714382 -284.63773 208.5343 333.24658 -410.42488 0 585700 -410.42549 -410.42549 -1.5929584 -0.70042217 -2.4891185 -1.5893345 -410.42549 0 585800 -410.4255 -410.4255 1.1609516 1.8412041 2.504787 -0.86313626 -410.4255 0 585900 -410.4255 -410.4255 0.61266802 -0.2521301 1.1955851 0.89454899 -410.4255 0 586000 -410.4255 -410.4255 0.013099031 0.25445962 0.20697956 -0.42214208 -410.4255 0 586100 -410.4255 -410.4255 0.0036959676 0.020198974 0.016752914 -0.025863986 -410.4255 0 586200 -410.4255 -410.4255 0.00013869738 0.00012904609 0.00016218682 0.00012485922 -410.4255 0 586300 -410.4255 -410.4255 3.6042692e-08 -1.3060262e-06 6.4424739e-07 7.6990691e-07 -410.4255 0 586400 -410.4255 -410.4255 -4.7504773e-08 -4.7159556e-09 3.0318783e-08 -1.6811714e-07 -410.4255 0 586439 -410.4255 -410.4255 3.5189067e-09 6.881605e-10 8.3979871e-10 9.028761e-09 -410.4255 0 Loop time of 0.68886 on 1 procs for 815 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 = -410.424875076 -410.425496151 -410.425496151 Force two-norm initial, final = 0.426751 1.06021e-11 Force max component initial, final = 0.285005 7.72095e-12 Final line search alpha, max atom move = 1 7.72095e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58328 | 0.58328 | 0.58328 | 0.0 | 84.67 Neigh | 0.012056 | 0.012056 | 0.012056 | 0.0 | 1.75 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 3.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.13 Other | | 0.0702 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 28 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 : 586439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586439 -410.38098 -410.38098 135.17998 -315.65667 226.67435 494.52225 -410.38098 0 586500 -410.38225 -410.38225 15.151935 8.506153 27.647181 9.3024718 -410.38225 0 586600 -410.38228 -410.38228 -2.0405577 -1.6142391 -2.5079282 -1.9995059 -410.38228 0 586700 -410.38228 -410.38228 0.032759485 0.13964705 -0.1373693 0.096000698 -410.38228 0 586800 -410.38228 -410.38228 -0.001988417 0.079552344 0.00033301425 -0.08585061 -410.38228 0 586900 -410.38228 -410.38228 2.7346794e-05 -0.00014100025 -0.00040457887 0.00062761951 -410.38228 0 587000 -410.38228 -410.38228 5.4849219e-07 9.9694146e-06 -5.3698841e-06 -2.9540539e-06 -410.38228 0 587100 -410.38228 -410.38228 -7.7334512e-09 -1.2851099e-08 4.419886e-10 -1.0791243e-08 -410.38228 0 587121 -410.38228 -410.38228 -1.2671171e-08 -1.6248972e-08 -9.1603952e-09 -1.2604146e-08 -410.38228 0 Loop time of 0.618983 on 1 procs for 682 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 = -410.380976069 -410.382280451 -410.382280451 Force two-norm initial, final = 0.558309 2.05523e-11 Force max component initial, final = 0.422961 1.3903e-11 Final line search alpha, max atom move = 1 1.3903e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51629 | 0.51629 | 0.51629 | 0.0 | 83.41 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 2.89 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 3.34 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.13 Other | | 0.06312 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 40 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 : 587121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587121 -410.3281 -410.3281 164.62817 -318.68631 226.10276 586.46805 -410.3281 0 587200 -410.32986 -410.32986 17.454447 34.104142 10.215861 8.0433387 -410.32986 0 587300 -410.32988 -410.32988 1.160078 1.9962944 1.6580424 -0.17410262 -410.32988 0 587400 -410.32988 -410.32988 -0.062851311 -0.34381693 0.54188009 -0.38661709 -410.32988 0 587500 -410.32988 -410.32988 0.017083186 0.048754648 -0.023169157 0.025664068 -410.32988 0 587600 -410.32988 -410.32988 1.7489158e-05 9.2433718e-06 2.628472e-05 1.6939383e-05 -410.32988 0 587700 -410.32988 -410.32988 6.1291066e-08 4.1409229e-08 4.1736109e-08 1.0072786e-07 -410.32988 0 587708 -410.32988 -410.32988 -1.4295202e-07 -1.727936e-07 -1.136515e-07 -1.4241095e-07 -410.32988 0 Loop time of 0.52022 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 = -410.328101231 -410.329875305 -410.329875305 Force two-norm initial, final = 0.628353 2.15356e-10 Force max component initial, final = 0.50165 1.47863e-10 Final line search alpha, max atom move = 1 1.47863e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42705 | 0.42705 | 0.42705 | 0.0 | 82.09 Neigh | 0.0231 | 0.0231 | 0.0231 | 0.0 | 4.44 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 3.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.13 Other | | 0.05192 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 587708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587708 -410.27281 -410.27281 185.61065 -281.45116 212.17869 626.10441 -410.27281 0 587800 -410.27472 -410.27472 -5.0556625 -3.0764031 -10.440603 -1.6499814 -410.27472 0 587900 -410.27473 -410.27473 -1.823658 -3.6432334 -0.41580119 -1.4119395 -410.27473 0 588000 -410.27473 -410.27473 -2.0717563 -0.41838378 -2.0619288 -3.7349561 -410.27473 0 588100 -410.27473 -410.27473 -0.33742666 -0.30773548 -0.35955646 -0.34498804 -410.27473 0 588200 -410.27473 -410.27473 -0.0404093 -0.038236837 -0.044733604 -0.038257459 -410.27473 0 588300 -410.27473 -410.27473 -0.0014638741 -0.0082198243 0.0045743174 -0.00074611526 -410.27473 0 588400 -410.27473 -410.27473 -0.00034454307 -0.00055595766 -0.00013326343 -0.00034440813 -410.27473 0 588444 -410.27473 -410.27473 -8.3030613e-05 -7.3889783e-05 -7.3715896e-05 -0.00010148616 -410.27473 0 Loop time of 0.627862 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 = -410.272808116 -410.274730941 -410.274730941 Force two-norm initial, final = 0.641998 1.25668e-07 Force max component initial, final = 0.535617 8.68073e-08 Final line search alpha, max atom move = 1 8.68073e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52373 | 0.52373 | 0.52373 | 0.0 | 83.42 Neigh | 0.019937 | 0.019937 | 0.019937 | 0.0 | 3.18 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.26 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.06279 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 588444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588444 -410.22058 -410.22058 203.23854 -199.97972 188.67007 621.02528 -410.22058 0 588500 -410.22232 -410.22232 -17.596171 -41.528059 12.334664 -23.595119 -410.22232 0 588600 -410.22236 -410.22236 -0.17725555 0.10594716 0.043992238 -0.68170606 -410.22236 0 588700 -410.22237 -410.22237 -0.53226695 -0.77372305 -0.91125459 0.088176775 -410.22237 0 588800 -410.22237 -410.22237 -0.020960015 -0.45557198 0.50428076 -0.11158882 -410.22237 0 588900 -410.22237 -410.22237 0.0004760133 -0.0062258023 -0.003776532 0.011430374 -410.22237 0 589000 -410.22237 -410.22237 0.00073689565 0.00069643121 0.00074282405 0.00077143167 -410.22237 0 589100 -410.22237 -410.22237 0.00010712596 -0.00014625873 0.00014884394 0.00031879266 -410.22237 0 589200 -410.22237 -410.22237 -5.216814e-08 6.4947849e-07 -1.9139555e-06 1.1079726e-06 -410.22237 0 589261 -410.22237 -410.22237 3.3542623e-09 1.3669068e-08 -1.1909644e-09 -2.4153168e-09 -410.22237 0 Loop time of 0.684748 on 1 procs for 817 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 = -410.220584048 -410.22236517 -410.22236517 Force two-norm initial, final = 0.607577 1.37557e-11 Force max component initial, final = 0.531344 1.1699e-11 Final line search alpha, max atom move = 1 1.1699e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 83.84 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.79 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 3.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.13 Other | | 0.06839 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 589261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589261 -410.17554 -410.17554 211.59534 -95.76566 158.45844 572.09325 -410.17554 0 589300 -410.1769 -410.1769 -17.396409 7.7516528 6.3619975 -66.302878 -410.1769 0 589400 -410.17696 -410.17696 5.9528315 -0.97908307 4.094454 14.743124 -410.17696 0 589500 -410.17696 -410.17696 -0.69469805 -2.0280192 0.86423614 -0.92031109 -410.17696 0 589600 -410.17696 -410.17696 -0.017088264 0.5199871 -0.14081861 -0.43043328 -410.17696 0 589700 -410.17696 -410.17696 0.018522749 0.024943468 0.0089967973 0.021627981 -410.17696 0 589800 -410.17696 -410.17696 6.9428663e-05 0.0001595972 6.1008049e-05 -1.2319256e-05 -410.17696 0 589900 -410.17696 -410.17696 2.4566002e-07 2.8861815e-07 2.2330663e-07 2.2505529e-07 -410.17696 0 589921 -410.17696 -410.17696 -3.6988463e-09 4.5616387e-09 5.2976934e-09 -2.0955871e-08 -410.17696 0 Loop time of 0.557234 on 1 procs for 660 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 = -410.175538687 -410.176964764 -410.176964764 Force two-norm initial, final = 0.537961 3.24415e-11 Force max component initial, final = 0.489554 1.79313e-11 Final line search alpha, max atom move = 1 1.79313e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46288 | 0.46288 | 0.46288 | 0.0 | 83.07 Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 3.43 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 3.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.13 Other | | 0.05622 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 45 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 : 589921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589921 -410.14038 -410.14038 200.22607 -4.4071202 123.81143 481.2739 -410.14038 0 590000 -410.14132 -410.14132 5.1341567 -2.2462345 11.374461 6.2742438 -410.14132 0 590100 -410.14133 -410.14133 0.37805812 1.3899422 -0.7295564 0.47378859 -410.14133 0 590200 -410.14133 -410.14133 0.16042879 0.049684599 0.26547768 0.1661241 -410.14133 0 590300 -410.14133 -410.14133 0.018378059 0.011811603 0.014645749 0.028676824 -410.14133 0 590400 -410.14133 -410.14133 2.3380047e-06 -1.95652e-06 -9.137614e-07 9.8842956e-06 -410.14133 0 590500 -410.14133 -410.14133 -2.0594558e-09 -5.5074019e-09 -2.6189712e-09 1.9480058e-09 -410.14133 0 590600 -410.14133 -410.14133 -4.7120517e-09 -8.9091844e-09 -1.0206815e-08 4.979844e-09 -410.14133 0 590616 -410.14133 -410.14133 -1.7015978e-09 -6.1121759e-09 -1.2329749e-09 2.2403573e-09 -410.14133 0 Loop time of 0.602419 on 1 procs for 695 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 = -410.140375263 -410.141331389 -410.141331389 Force two-norm initial, final = 0.443679 7.06271e-12 Force max component initial, final = 0.411904 5.23214e-12 Final line search alpha, max atom move = 1 5.23214e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50621 | 0.50621 | 0.50621 | 0.0 | 84.03 Neigh | 0.014702 | 0.014702 | 0.014702 | 0.0 | 2.44 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 3.26 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.06095 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 590616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590616 -410.11655 -410.11655 159.82799 39.189243 84.548288 355.74643 -410.11655 0 590700 -410.11703 -410.11703 -0.59150996 0.1634488 -0.26424874 -1.6737299 -410.11703 0 590800 -410.11704 -410.11704 -0.052382018 -0.0282735 0.10177822 -0.23065077 -410.11704 0 590900 -410.11704 -410.11704 0.012773636 0.06511873 -0.063270953 0.036473131 -410.11704 0 591000 -410.11704 -410.11704 0.00045144265 -0.0045252164 0.010614398 -0.0047348535 -410.11704 0 591100 -410.11704 -410.11704 5.3144388e-06 -3.6951973e-05 -6.837643e-06 5.9732933e-05 -410.11704 0 591200 -410.11704 -410.11704 -4.5390082e-08 -8.1744307e-08 -4.2977184e-08 -1.1448755e-08 -410.11704 0 591270 -410.11704 -410.11704 -1.8208591e-08 -3.8077043e-08 1.2282123e-08 -2.8830854e-08 -410.11704 0 Loop time of 0.559052 on 1 procs for 654 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 = -410.116551229 -410.117036691 -410.117036691 Force two-norm initial, final = 0.326658 4.2731e-11 Force max component initial, final = 0.304517 3.25975e-11 Final line search alpha, max atom move = 1 3.25975e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46058 | 0.46058 | 0.46058 | 0.0 | 82.39 Neigh | 0.022831 | 0.022831 | 0.022831 | 0.0 | 4.08 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.42 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.13 Other | | 0.0557 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 591270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591270 -410.10461 -410.10461 95.960688 36.63194 41.745588 209.50454 -410.10461 0 591300 -410.10474 -410.10474 -2.2964216 7.4327978 -11.377328 -2.9447349 -410.10474 0 591400 -410.10475 -410.10475 -1.5483702 0.69784269 -4.153173 -1.1897802 -410.10475 0 591500 -410.10475 -410.10475 -1.3320279 -2.9511348 0.41488885 -1.4598376 -410.10475 0 591600 -410.10475 -410.10475 -0.49066886 -0.43956154 -1.1379663 0.10552129 -410.10475 0 591700 -410.10475 -410.10475 -0.066214567 -0.270659 -0.0054632798 0.077478581 -410.10475 0 591800 -410.10475 -410.10475 -2.2066629e-05 -0.00021370816 0.0003620713 -0.00021456303 -410.10475 0 591801 -410.10475 -410.10475 0.00050976818 0.000359177 0.00056683796 0.00060328957 -410.10475 0 Loop time of 0.427946 on 1 procs for 531 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 = -410.104607181 -410.104749552 -410.104749552 Force two-norm initial, final = 0.19064 7.7624e-07 Force max component initial, final = 0.179357 5.16473e-07 Final line search alpha, max atom move = 1 5.16473e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35785 | 0.35785 | 0.35785 | 0.0 | 83.62 Neigh | 0.012061 | 0.012061 | 0.012061 | 0.0 | 2.82 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 3.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.14 Other | | 0.0429 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 591801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591801 -410.10453 -410.10453 24.332834 17.652397 -1.0578211 56.403926 -410.10453 0 591900 -410.10455 -410.10455 -0.37153356 -0.85103715 -0.10635844 -0.15720508 -410.10455 0 592000 -410.10455 -410.10455 -0.64977673 -0.74068091 0.2079098 -1.4165591 -410.10455 0 592100 -410.10455 -410.10455 -0.38448821 -0.52791279 -0.020068001 -0.60548385 -410.10455 0 592200 -410.10455 -410.10455 0.006978591 0.001132956 -0.0061906705 0.025993488 -410.10455 0 592300 -410.10455 -410.10455 -5.6915143e-06 -5.9882326e-05 -8.0488743e-05 0.00012329653 -410.10455 0 592400 -410.10455 -410.10455 -2.3504823e-06 -3.0572979e-06 -2.9529231e-06 -1.041226e-06 -410.10455 0 592500 -410.10455 -410.10455 -1.5915865e-09 1.4751881e-08 -2.3216426e-08 3.6897856e-09 -410.10455 0 592509 -410.10455 -410.10455 -7.551962e-09 -1.8412887e-08 -2.0213359e-09 -2.221663e-09 -410.10455 0 Loop time of 0.595481 on 1 procs for 708 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 = -410.104534352 -410.104548906 -410.104548906 Force two-norm initial, final = 0.0527615 1.66846e-11 Force max component initial, final = 0.048291 1.57646e-11 Final line search alpha, max atom move = 1 1.57646e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50884 | 0.50884 | 0.50884 | 0.0 | 85.45 Neigh | 0.0034394 | 0.0034394 | 0.0034394 | 0.0 | 0.58 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.14 Other | | 0.06284 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 592509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592509 -410.11603 -410.11603 -47.874861 -3.5866997 -41.918432 -98.119451 -410.11603 0 592600 -410.11615 -410.11615 0.60442808 0.15812278 0.55899281 1.0961686 -410.11615 0 592700 -410.11615 -410.11615 -0.46364081 -0.19351156 -1.7324984 0.53508748 -410.11615 0 592800 -410.11615 -410.11615 0.00038169594 0.0036413047 -0.023678987 0.02118277 -410.11615 0 592900 -410.11615 -410.11615 -0.0008314849 -0.00091623648 -0.00075919439 -0.00081902384 -410.11615 0 592942 -410.11615 -410.11615 -7.7666096e-07 -8.1797404e-07 -7.4793923e-07 -7.6406961e-07 -410.11615 0 Loop time of 0.338689 on 1 procs for 433 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 = -410.116030092 -410.116154018 -410.116154018 Force two-norm initial, final = 0.104814 1.1554e-09 Force max component initial, final = 0.0840077 7.00304e-10 Final line search alpha, max atom move = 1 7.00304e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28622 | 0.28622 | 0.28622 | 0.0 | 84.51 Neigh | 0.0064878 | 0.0064878 | 0.0064878 | 0.0 | 1.92 Comm | 0.011063 | 0.011063 | 0.011063 | 0.0 | 3.27 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03439 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 592942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592942 -410.13855 -410.13855 -109.8503 -3.1492737 -79.082304 -247.31931 -410.13855 0 593000 -410.13899 -410.13899 1.463633 2.6129565 -0.8682903 2.6462329 -410.13899 0 593100 -410.13899 -410.13899 0.056014546 -0.14470693 0.66004626 -0.34729569 -410.13899 0 593200 -410.13899 -410.13899 -0.2516076 -0.12075108 -0.25605789 -0.37801382 -410.13899 0 593300 -410.13899 -410.13899 -0.60402138 -0.44631404 -0.77831276 -0.58743734 -410.13899 0 593400 -410.13899 -410.13899 -0.0034783203 -0.0035960809 -0.0040946785 -0.0027442015 -410.13899 0 593500 -410.13899 -410.13899 2.3737752e-05 -0.00022901866 5.5767872e-05 0.00024446404 -410.13899 0 593600 -410.13899 -410.13899 2.5702508e-06 4.7458402e-06 2.1301915e-06 8.3472068e-07 -410.13899 0 593680 -410.13899 -410.13899 3.7841734e-09 2.5604929e-08 4.0631057e-09 -1.8315515e-08 -410.13899 0 Loop time of 0.627076 on 1 procs for 738 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 = -410.13854992 -410.138993808 -410.138993808 Force two-norm initial, final = 0.240238 3.32464e-11 Force max component initial, final = 0.21174 2.19193e-11 Final line search alpha, max atom move = 1 2.19193e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52466 | 0.52466 | 0.52466 | 0.0 | 83.67 Neigh | 0.016314 | 0.016314 | 0.016314 | 0.0 | 2.60 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 3.29 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.13 Other | | 0.06446 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 593680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593680 -410.17124 -410.17124 -148.82282 44.010794 -111.21618 -379.26306 -410.17124 0 593700 -410.17205 -410.17205 -1.623956 -20.711675 9.1313153 6.708492 -410.17205 0 593800 -410.17213 -410.17213 -2.0830053 -1.5918342 -2.497119 -2.1600627 -410.17213 0 593900 -410.17213 -410.17213 -1.3036229 -2.2608545 -1.303053 -0.34696118 -410.17213 0 594000 -410.17213 -410.17213 -0.65032963 -0.43143762 -1.2107213 -0.30882998 -410.17213 0 594100 -410.17213 -410.17213 0.0050081312 -0.014565753 -0.0021954196 0.031785566 -410.17213 0 594200 -410.17213 -410.17213 -0.010670381 -0.013669804 -0.009868763 -0.0084725763 -410.17213 0 594300 -410.17213 -410.17213 -0.00093136222 -0.0011200191 -0.00095315551 -0.00072091208 -410.17213 0 594400 -410.17213 -410.17213 -2.2787538e-05 2.1276464e-05 -5.173373e-05 -3.7905349e-05 -410.17213 0 594500 -410.17213 -410.17213 1.3977463e-07 1.8330247e-07 1.004721e-07 1.3554931e-07 -410.17213 0 594539 -410.17213 -410.17213 1.2559175e-08 1.0655656e-08 2.1909062e-08 5.1128078e-09 -410.17213 0 Loop time of 0.831563 on 1 procs for 859 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 = -410.171236179 -410.172126349 -410.172126349 Force two-norm initial, final = 0.36237 2.23863e-11 Force max component initial, final = 0.324673 1.87535e-11 Final line search alpha, max atom move = 1 1.87535e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70683 | 0.70683 | 0.70683 | 0.0 | 85.00 Neigh | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.03 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 2.90 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.11 Other | | 0.08262 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 594539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594539 -410.21264 -410.21264 -168.21728 120.29029 -139.87143 -485.0707 -410.21264 0 594600 -410.21394 -410.21394 4.0598828 -22.894108 16.930683 18.143073 -410.21394 0 594700 -410.21399 -410.21399 1.4605243 2.2010511 0.038387601 2.1421342 -410.21399 0 594800 -410.214 -410.214 -1.5241192 -3.1843898 0.31795164 -1.7059195 -410.214 0 594900 -410.214 -410.214 0.52101443 0.062196024 3.2355461 -1.7346989 -410.214 0 595000 -410.214 -410.214 0.0011401882 -0.010440418 0.0056457091 0.008215273 -410.214 0 595100 -410.214 -410.214 4.6303572e-05 -2.1674348e-05 0.00031745784 -0.00015687277 -410.214 0 595167 -410.214 -410.214 -9.2378666e-06 -9.8061304e-06 -1.0234477e-05 -7.6729927e-06 -410.214 0 Loop time of 0.562662 on 1 procs for 628 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 = -410.21263671 -410.213996452 -410.213996452 Force two-norm initial, final = 0.468552 1.70156e-08 Force max component initial, final = 0.415198 8.75929e-09 Final line search alpha, max atom move = 1 8.75929e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44342 | 0.44342 | 0.44342 | 0.0 | 78.81 Neigh | 0.04549 | 0.04549 | 0.04549 | 0.0 | 8.08 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 3.47 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05345 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 104 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 : 595167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595167 -410.26036 -410.26036 -176.04207 194.54251 -166.07929 -556.58943 -410.26036 0 595200 -410.26203 -410.26203 -23.539647 -33.3683 -6.0091998 -31.241441 -410.26203 0 595300 -410.26209 -410.26209 4.0083771 6.5034815 4.9914323 0.53021731 -410.26209 0 595400 -410.26209 -410.26209 4.3516972 2.4013644 0.59916586 10.054561 -410.26209 0 595500 -410.2621 -410.2621 1.7193051 0.030112428 2.7796014 2.3482014 -410.2621 0 595600 -410.2621 -410.2621 0.018659857 -0.044051268 0.087717761 0.012313079 -410.2621 0 595700 -410.2621 -410.2621 0.0060287966 0.011093693 0.0050530593 0.0019396379 -410.2621 0 595724 -410.2621 -410.2621 0.00051758771 0.00053143748 0.00098211997 3.9205693e-05 -410.2621 0 Loop time of 0.442109 on 1 procs for 557 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 = -410.26036205 -410.262099526 -410.262099526 Force two-norm initial, final = 0.549446 1.28199e-06 Force max component initial, final = 0.476344 8.40449e-07 Final line search alpha, max atom move = 1 8.40449e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36286 | 0.36286 | 0.36286 | 0.0 | 82.08 Neigh | 0.021137 | 0.021137 | 0.021137 | 0.0 | 4.78 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.13 Other | | 0.04256 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 595724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595724 -410.31074 -410.31074 -175.69409 244.82945 -188.54158 -583.37014 -410.31074 0 595800 -410.31259 -410.31259 19.401399 -6.7509242 38.020567 26.934554 -410.31259 0 595900 -410.31262 -410.31262 0.11339407 1.0842191 -0.49748103 -0.24655583 -410.31262 0 596000 -410.31262 -410.31262 -0.011992041 -0.17365023 0.13143608 0.0062380274 -410.31262 0 596100 -410.31262 -410.31262 -0.27292105 -0.27677388 -0.33545918 -0.20653008 -410.31262 0 596200 -410.31262 -410.31262 -9.564645e-05 -0.0004289289 -0.0002201644 0.00036215394 -410.31262 0 596300 -410.31262 -410.31262 -4.0753818e-05 -5.559397e-05 -3.3927791e-05 -3.2739694e-05 -410.31262 0 596400 -410.31262 -410.31262 -2.1510926e-08 -1.0652871e-07 -1.0918625e-07 1.5118219e-07 -410.31262 0 596449 -410.31262 -410.31262 -8.9167329e-09 -1.2479171e-08 -6.3631919e-09 -7.9078357e-09 -410.31262 0 Loop time of 0.611585 on 1 procs for 725 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 = -410.310738218 -410.3126221 -410.3126221 Force two-norm initial, final = 0.589334 1.4906e-11 Force max component initial, final = 0.499185 1.06741e-11 Final line search alpha, max atom move = 1 1.06741e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49888 | 0.49888 | 0.49888 | 0.0 | 81.57 Neigh | 0.029792 | 0.029792 | 0.029792 | 0.0 | 4.87 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 3.43 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06105 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 68 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 : 596449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596449 -410.35852 -410.35852 -160.11321 270.99462 -203.79936 -547.53491 -410.35852 0 596500 -410.36009 -410.36009 16.554094 3.1221318 7.8277434 38.712405 -410.36009 0 596600 -410.36018 -410.36018 0.51107182 -4.7189355 1.9590979 4.293053 -410.36018 0 596700 -410.36018 -410.36018 1.1534968 -0.15983037 0.68545781 2.934863 -410.36018 0 596800 -410.36018 -410.36018 0.2079794 0.5505435 -0.069704515 0.14309922 -410.36018 0 596900 -410.36018 -410.36018 -0.0024031774 -0.0002467901 -0.0050219347 -0.0019408073 -410.36018 0 597000 -410.36018 -410.36018 -9.0060397e-05 3.3043843e-06 -5.440613e-05 -0.00021907944 -410.36018 0 597100 -410.36018 -410.36018 -9.5850079e-08 -1.0291525e-06 9.8716605e-07 -2.4556377e-07 -410.36018 0 597175 -410.36018 -410.36018 -3.871511e-09 2.1914766e-09 -2.6781785e-09 -1.1127831e-08 -410.36018 0 Loop time of 0.608211 on 1 procs for 726 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 = -410.358523883 -410.360178478 -410.360178478 Force two-norm initial, final = 0.572362 2.09292e-11 Force max component initial, final = 0.468447 9.52189e-12 Final line search alpha, max atom move = 1 9.52189e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48998 | 0.48998 | 0.48998 | 0.0 | 80.56 Neigh | 0.03493 | 0.03493 | 0.03493 | 0.0 | 5.74 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 3.60 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.13 Other | | 0.06045 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 597175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597175 -410.39697 -410.39697 -118.66967 279.7222 -206.2216 -429.50962 -410.39697 0 597200 -410.39792 -410.39792 -7.1608896 20.029906 28.742805 -70.25538 -410.39792 0 597300 -410.39801 -410.39801 -1.226305 -1.2075578 -1.2982109 -1.1731462 -410.39801 0 597400 -410.39801 -410.39801 -0.62312783 -1.4677892 -0.06673878 -0.33485549 -410.39801 0 597500 -410.39801 -410.39801 -0.63602552 -0.34958524 -1.0672662 -0.49122514 -410.39801 0 597600 -410.39801 -410.39801 0.01190465 -0.10808189 0.12854435 0.015251488 -410.39801 0 597700 -410.39801 -410.39801 0.0029916076 0.006553492 0.0019058137 0.00051551714 -410.39801 0 597800 -410.39801 -410.39801 0.00036303375 0.00015407031 0.00071655202 0.00021847891 -410.39801 0 597900 -410.39801 -410.39801 6.615067e-06 7.6178238e-06 5.5927697e-06 6.6346075e-06 -410.39801 0 598000 -410.39801 -410.39801 -2.7147356e-09 -8.845019e-09 -4.6257785e-09 5.3265907e-09 -410.39801 0 598040 -410.39801 -410.39801 1.340309e-08 3.4350528e-09 -8.8354869e-10 3.7657765e-08 -410.39801 0 Loop time of 0.747889 on 1 procs for 865 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 = -410.396971372 -410.398008053 -410.398008053 Force two-norm initial, final = 0.487799 3.24846e-11 Force max component initial, final = 0.367416 3.22179e-11 Final line search alpha, max atom move = 1 3.22179e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60525 | 0.60525 | 0.60525 | 0.0 | 80.93 Neigh | 0.041917 | 0.041917 | 0.041917 | 0.0 | 5.60 Comm | 0.025982 | 0.025982 | 0.025982 | 0.0 | 3.47 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.12 Other | | 0.07365 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 598040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598040 -410.41852 -410.41852 -47.338468 270.68887 -189.84877 -222.8555 -410.41852 0 598100 -410.41884 -410.41884 2.5194 0.63252444 -2.2680268 9.1937022 -410.41884 0 598200 -410.41885 -410.41885 0.45231053 0.62422143 -0.090635124 0.82334529 -410.41885 0 598300 -410.41885 -410.41885 0.49440154 -0.031379739 0.74995174 0.76463262 -410.41885 0 598400 -410.41885 -410.41885 -0.61002944 -0.60463584 -0.52372162 -0.70173085 -410.41885 0 598500 -410.41885 -410.41885 -0.010023615 0.00056625833 -0.0041755734 -0.02646153 -410.41885 0 598600 -410.41885 -410.41885 0.00039213439 0.0013686319 -0.0015466725 0.0013544437 -410.41885 0 598700 -410.41885 -410.41885 0.00041961316 0.0030709756 -0.00085858061 -0.00095355546 -410.41885 0 598800 -410.41885 -410.41885 6.7291507e-08 3.3330123e-06 6.1618666e-07 -3.7473244e-06 -410.41885 0 598899 -410.41885 -410.41885 -1.6258956e-10 -1.5316116e-10 1.4431904e-09 -1.7777979e-09 -410.41885 0 Loop time of 0.7171 on 1 procs for 859 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 = -410.418522706 -410.418848273 -410.418848273 Force two-norm initial, final = 0.347076 2.91838e-12 Force max component initial, final = 0.231531 1.52075e-12 Final line search alpha, max atom move = 1 1.52075e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60004 | 0.60004 | 0.60004 | 0.0 | 83.68 Neigh | 0.016677 | 0.016677 | 0.016677 | 0.0 | 2.33 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 3.38 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.13 Other | | 0.07501 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 598899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598899 -410.41664 -410.41664 46.073449 238.77275 -155.67125 55.118847 -410.41664 0 598900 -410.41667 -410.41667 -92.05089 -61.405863 -120.41179 -94.33502 -410.41667 0 599000 -410.41672 -410.41672 1.404031 0.19518364 2.2025019 1.8144074 -410.41672 0 599100 -410.41672 -410.41672 0.30836892 0.043719865 0.53014649 0.35124041 -410.41672 0 599200 -410.41672 -410.41672 0.0023752244 0.0031018274 0.0030066132 0.0010172326 -410.41672 0 599300 -410.41672 -410.41672 5.6490581e-07 3.182705e-05 3.5757623e-05 -6.5889956e-05 -410.41672 0 599400 -410.41672 -410.41672 -1.0859566e-08 -9.8257246e-09 -1.2085714e-08 -1.0667259e-08 -410.41672 0 599476 -410.41672 -410.41672 -9.5609082e-10 -7.972967e-11 1.4628545e-09 -4.2513973e-09 -410.41672 0 Loop time of 0.559258 on 1 procs for 577 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 = -410.416641244 -410.416723746 -410.416723746 Force two-norm initial, final = 0.250145 6.09754e-12 Force max component initial, final = 0.204223 3.63631e-12 Final line search alpha, max atom move = 1 3.63631e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48209 | 0.48209 | 0.48209 | 0.0 | 86.20 Neigh | 0.0068281 | 0.0068281 | 0.0068281 | 0.0 | 1.22 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 3.48 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.11 Other | | 0.05012 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 14 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 : 599476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599476 -410.38824 -410.38824 145.6165 181.79214 -110.61109 365.66845 -410.38824 0 599500 -410.38894 -410.38894 6.0021953 0.3998249 4.7218324 12.884929 -410.38894 0 599600 -410.38899 -410.38899 -1.0798696 1.8505786 -2.6877905 -2.4023968 -410.38899 0 599700 -410.38899 -410.38899 -1.2181974 -0.40469116 -1.0539728 -2.1959282 -410.38899 0 599800 -410.38899 -410.38899 -0.21292899 0.1460783 -0.17074599 -0.61411929 -410.38899 0 599900 -410.38899 -410.38899 0.033824354 0.0064606356 0.034747561 0.060264865 -410.38899 0 600000 -410.38899 -410.38899 -0.0010685128 -0.013867774 0.035999266 -0.025337029 -410.38899 0 600100 -410.38899 -410.38899 -0.00018916209 -0.00043330438 -0.0014913163 0.0013571344 -410.38899 0 600200 -410.38899 -410.38899 0.00016334231 0.00020235196 0.00013015423 0.00015752075 -410.38899 0 600300 -410.38899 -410.38899 -2.1128802e-07 -1.1067935e-07 -3.3859361e-07 -1.8459109e-07 -410.38899 0 600349 -410.38899 -410.38899 7.0979631e-09 6.0008419e-09 6.7572479e-09 8.5357995e-09 -410.38899 0 Loop time of 0.753089 on 1 procs for 873 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 = -410.388244748 -410.388992161 -410.388992161 Force two-norm initial, final = 0.378428 1.30445e-11 Force max component initial, final = 0.312768 7.30055e-12 Final line search alpha, max atom move = 1 7.30055e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63356 | 0.63356 | 0.63356 | 0.0 | 84.13 Neigh | 0.018574 | 0.018574 | 0.018574 | 0.0 | 2.47 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 3.21 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.14 Other | | 0.07549 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 600349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600349 -410.33508 -410.33508 233.28415 104.52886 -64.38052 659.70412 -410.33508 0 600400 -410.33723 -410.33723 -6.2041186 -8.0418358 15.504153 -26.074673 -410.33723 0 600500 -410.3373 -410.3373 1.4101278 4.1535188 0.78015197 -0.70328742 -410.3373 0 600600 -410.3373 -410.3373 -0.55307793 -1.8753417 0.71021625 -0.49410838 -410.3373 0 600700 -410.3373 -410.3373 0.27100867 0.35064274 0.038042009 0.42434126 -410.3373 0 600800 -410.3373 -410.3373 0.020752016 0.070152359 -0.01010851 0.0022121995 -410.3373 0 600900 -410.3373 -410.3373 0.022967999 0.016497112 0.032660874 0.019746012 -410.3373 0 601000 -410.3373 -410.3373 0.028094357 0.025336868 0.023760982 0.035185221 -410.3373 0 601100 -410.3373 -410.3373 -2.0868627e-05 -0.001945005 -0.0018625068 0.0037449059 -410.3373 0 601200 -410.3373 -410.3373 -2.1083789e-06 -2.4416855e-06 -1.3695833e-07 -3.7464929e-06 -410.3373 0 601262 -410.3373 -410.3373 1.2020951e-07 1.2116689e-07 1.1739383e-07 1.220678e-07 -410.3373 0 Loop time of 0.766447 on 1 procs for 913 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 = -410.335075328 -410.337303674 -410.337303674 Force two-norm initial, final = 0.606271 2.26386e-10 Force max component initial, final = 0.56433 1.04408e-10 Final line search alpha, max atom move = 1 1.04408e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64188 | 0.64188 | 0.64188 | 0.0 | 83.75 Neigh | 0.016298 | 0.016298 | 0.016298 | 0.0 | 2.13 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 3.31 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.13 Other | | 0.08167 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 601262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601262 -410.26286 -410.26286 293.84484 15.615498 -26.598886 892.51792 -410.26286 0 601300 -410.26665 -410.26665 -21.232093 -63.051587 6.3710629 -7.0157538 -410.26665 0 601400 -410.26678 -410.26678 -0.40810079 -1.4880856 -0.082589923 0.34637313 -410.26678 0 601500 -410.26678 -410.26678 0.28585398 0.36406566 0.11596361 0.37753267 -410.26678 0 601600 -410.26678 -410.26678 0.00056537105 0.00018977552 0.00012151822 0.0013848194 -410.26678 0 601700 -410.26678 -410.26678 -2.2555288e-06 -9.1309965e-07 -2.3320596e-06 -3.5214271e-06 -410.26678 0 601771 -410.26678 -410.26678 -5.8731367e-09 -9.501096e-09 -1.0074444e-08 1.9561295e-09 -410.26678 0 Loop time of 0.462855 on 1 procs for 509 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 = -410.262857764 -410.266778696 -410.266778696 Force two-norm initial, final = 0.808119 1.52696e-11 Force max component initial, final = 0.763622 8.62169e-12 Final line search alpha, max atom move = 1 8.62169e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37248 | 0.37248 | 0.37248 | 0.0 | 80.48 Neigh | 0.026701 | 0.026701 | 0.026701 | 0.0 | 5.77 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.46 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.13 Other | | 0.04691 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 601771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601771 -410.17885 -410.17885 320.33335 -75.977409 -4.2553002 1041.2328 -410.17885 0 601800 -410.18376 -410.18376 -35.947021 6.4057461 -62.640853 -51.605955 -410.18376 0 601900 -410.18403 -410.18403 -1.5411415 -2.7747532 -0.69047519 -1.158196 -410.18403 0 602000 -410.18403 -410.18403 2.0114616 1.1036778 3.487189 1.443518 -410.18403 0 602100 -410.18403 -410.18403 0.33183366 0.52614255 0.40366339 0.065695035 -410.18403 0 602200 -410.18403 -410.18403 0.011474698 -0.0039405913 0.051628422 -0.013263738 -410.18403 0 602300 -410.18403 -410.18403 8.6936727e-06 0.00018445454 3.0461649e-05 -0.00018883517 -410.18403 0 602400 -410.18403 -410.18403 5.159352e-08 2.3707928e-06 -2.935627e-06 7.1961471e-07 -410.18403 0 602500 -410.18403 -410.18403 -1.8725252e-08 2.1180408e-08 5.4936076e-08 -1.3229224e-07 -410.18403 0 602570 -410.18403 -410.18403 2.4136598e-08 1.7546162e-08 5.2333782e-08 2.5298508e-09 -410.18403 0 Loop time of 0.686463 on 1 procs for 799 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 = -410.178850039 -410.184030152 -410.184030152 Force two-norm initial, final = 0.944584 4.76468e-11 Force max component initial, final = 0.891059 4.47965e-11 Final line search alpha, max atom move = 1 4.47965e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55616 | 0.55616 | 0.55616 | 0.0 | 81.02 Neigh | 0.03745 | 0.03745 | 0.03745 | 0.0 | 5.46 Comm | 0.023536 | 0.023536 | 0.023536 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.13 Other | | 0.06829 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 602570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602570 -410.08973 -410.08973 321.05666 -155.27934 3.3739534 1115.0754 -410.08973 0 602600 -410.09523 -410.09523 -30.845371 -72.300774 -12.687567 -7.5477706 -410.09523 0 602700 -410.09548 -410.09548 -6.9027679 -11.543745 -0.21235752 -8.952201 -410.09548 0 602800 -410.09549 -410.09549 1.0907012 2.3330313 0.87526121 0.063811157 -410.09549 0 602900 -410.09549 -410.09549 0.14447495 -0.00150487 -0.031196003 0.46612573 -410.09549 0 603000 -410.09549 -410.09549 -0.15746917 -0.086105904 -0.22569785 -0.16060374 -410.09549 0 603100 -410.09549 -410.09549 0.0016024857 -0.0023423212 0.0069773124 0.00017246578 -410.09549 0 603200 -410.09549 -410.09549 8.9103067e-05 0.00080962662 0.00032556737 -0.00086788479 -410.09549 0 603300 -410.09549 -410.09549 6.1500019e-05 5.7826189e-05 5.3662348e-05 7.3011521e-05 -410.09549 0 603400 -410.09549 -410.09549 1.3050994e-08 -8.9007542e-10 2.9106911e-08 1.0936145e-08 -410.09549 0 603434 -410.09549 -410.09549 3.1916252e-09 3.8896786e-09 4.5069455e-09 1.1782516e-09 -410.09549 0 Loop time of 0.724017 on 1 procs for 864 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 = -410.089731174 -410.095488874 -410.095488874 Force two-norm initial, final = 1.01717 6.43764e-12 Force max component initial, final = 0.954487 3.85874e-12 Final line search alpha, max atom move = 1 3.85874e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59135 | 0.59135 | 0.59135 | 0.0 | 81.68 Neigh | 0.034171 | 0.034171 | 0.034171 | 0.0 | 4.72 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 3.44 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.13 Other | | 0.07253 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 79 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 : 603434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603434 -410.0011 -410.0011 314.58433 -199.31494 7.1589558 1135.909 -410.0011 0 603500 -410.00678 -410.00678 -4.4968931 -6.4578223 -3.8876996 -3.1451575 -410.00678 0 603600 -410.00685 -410.00685 -0.369699 -0.38092612 -0.49030504 -0.23786585 -410.00685 0 603700 -410.00685 -410.00685 -1.5736984 -2.7249731 -1.4228133 -0.5733087 -410.00685 0 603800 -410.00685 -410.00685 -0.0031203587 0.01429465 -0.023928473 0.00027274625 -410.00685 0 603900 -410.00685 -410.00685 -0.0016960414 -0.0010572318 -0.0012745732 -0.0027563193 -410.00685 0 604000 -410.00685 -410.00685 -1.3799381e-07 -1.2220504e-06 -1.1634633e-06 1.9715323e-06 -410.00685 0 604100 -410.00685 -410.00685 -2.7953551e-08 -2.6593759e-08 -2.4365046e-08 -3.2901847e-08 -410.00685 0 604199 -410.00685 -410.00685 4.5015007e-09 7.865293e-09 3.5139112e-09 2.1252981e-09 -410.00685 0 Loop time of 0.658512 on 1 procs for 765 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 = -410.001101653 -410.006853128 -410.006853128 Force two-norm initial, final = 1.03942 9.38324e-12 Force max component initial, final = 0.972566 6.73763e-12 Final line search alpha, max atom move = 1 6.73763e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53271 | 0.53271 | 0.53271 | 0.0 | 80.90 Neigh | 0.029123 | 0.029123 | 0.029123 | 0.0 | 4.42 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 3.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.13 Other | | 0.0741 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 604199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604199 -409.97873 -409.97873 118.10053 43.690044 -83.95825 394.56979 -409.97873 0 604200 -409.97877 -409.97877 -126.73691 -132.13714 -181.7209 -66.352688 -409.97877 0 604300 -409.97933 -409.97933 2.6198228 0.3654056 1.9761229 5.51794 -409.97933 0 604400 -409.97933 -409.97933 0.32159522 0.04762432 -0.080115212 0.99727655 -409.97933 0 604500 -409.97933 -409.97933 -0.064431197 -0.10225214 0.0063256055 -0.097367052 -409.97933 0 604600 -409.97933 -409.97933 0.00082965121 0.024557279 0.01173595 -0.033804276 -409.97933 0 604690 -409.97933 -409.97933 0.00016316268 0.00017406583 0.00015563198 0.00015979023 -409.97933 0 Loop time of 0.505859 on 1 procs for 491 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 = -409.978729315 -409.979327207 -409.979327207 Force two-norm initial, final = 0.360687 2.48071e-07 Force max component initial, final = 0.337918 1.49088e-07 Final line search alpha, max atom move = 1 1.49088e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43163 | 0.43163 | 0.43163 | 0.0 | 85.33 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 2.31 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 2.56 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.04899 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 604690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604690 -409.88892 -409.88892 327.28005 -179.91273 11.900526 1149.8524 -409.88892 0 604700 -409.89355 -409.89355 -11.313219 -61.371124 283.11531 -255.68384 -409.89355 0 604800 -409.89451 -409.89451 1.402639 5.3151534 6.3847298 -7.4919664 -409.89451 0 604900 -409.89452 -409.89452 -0.1953852 -0.38321174 -0.36780991 0.16486606 -409.89452 0 605000 -409.89452 -409.89452 -0.19903065 -0.59582804 -0.36631335 0.36504945 -409.89452 0 605100 -409.89452 -409.89452 0.008768678 0.065835737 0.032514492 -0.072044195 -409.89452 0 605200 -409.89452 -409.89452 -0.0050814867 -0.0024773531 0.00040517088 -0.013172278 -409.89452 0 605300 -409.89452 -409.89452 -0.0028251909 -0.0028948263 -0.0022854757 -0.0032952707 -409.89452 0 605400 -409.89452 -409.89452 -1.8024281e-05 0.00041084415 -0.00036918561 -9.5731384e-05 -409.89452 0 605500 -409.89452 -409.89452 1.2238151e-08 8.4304097e-09 -3.135199e-08 5.9636034e-08 -409.89452 0 605557 -409.89452 -409.89452 -5.3342684e-09 -4.6775714e-09 9.9620732e-09 -2.1287307e-08 -409.89452 0 Loop time of 0.774563 on 1 procs for 867 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 = -409.888916798 -409.894518282 -409.894518282 Force two-norm initial, final = 1.046 2.64618e-11 Force max component initial, final = 0.984859 1.82296e-11 Final line search alpha, max atom move = 1 1.82296e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63082 | 0.63082 | 0.63082 | 0.0 | 81.44 Neigh | 0.041434 | 0.041434 | 0.041434 | 0.0 | 5.35 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 3.18 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.07655 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 73 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 : 605557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605557 -409.81473 -409.81473 309.66038 -154.30518 19.891312 1063.395 -409.81473 0 605600 -409.81923 -409.81923 -116.61423 -145.74072 -101.22252 -102.87947 -409.81923 0 605700 -409.81939 -409.81939 -0.9650429 -1.0961255 -1.5494493 -0.24955381 -409.81939 0 605800 -409.81939 -409.81939 -0.80092091 -0.32986284 -0.61323094 -1.459669 -409.81939 0 605900 -409.81939 -409.81939 -1.3545364 -1.4851668 0.36973338 -2.9481757 -409.81939 0 606000 -409.81939 -409.81939 -0.1464955 -0.15807623 -0.018625 -0.26278527 -409.81939 0 606100 -409.81939 -409.81939 -0.00017881056 -0.025956098 -0.035235861 0.060655527 -409.81939 0 606200 -409.81939 -409.81939 0.14559384 0.18271947 0.12436779 0.12969425 -409.81939 0 606300 -409.81939 -409.81939 -0.018196558 -0.0088405906 -0.020577929 -0.025171155 -409.81939 0 606400 -409.81939 -409.81939 -5.3833042e-05 -0.0005454247 0.00020220022 0.00018172535 -409.81939 0 606500 -409.81939 -409.81939 -6.5944406e-08 -9.2598918e-08 -8.1027423e-08 -2.4206877e-08 -409.81939 0 606600 -409.81939 -409.81939 -5.0658209e-09 9.2400526e-10 -6.9235177e-09 -9.1979503e-09 -409.81939 0 606620 -409.81939 -409.81939 -1.2742519e-08 -3.4187591e-08 -2.8616493e-08 2.4576527e-08 -409.81939 0 Loop time of 0.904206 on 1 procs for 1063 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 = -409.814732365 -409.819388458 -409.819388458 Force two-norm initial, final = 0.963976 4.39598e-11 Force max component initial, final = 0.911068 2.93034e-11 Final line search alpha, max atom move = 1 2.93034e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75506 | 0.75506 | 0.75506 | 0.0 | 83.50 Neigh | 0.026379 | 0.026379 | 0.026379 | 0.0 | 2.92 Comm | 0.029713 | 0.029713 | 0.029713 | 0.0 | 3.29 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.13 Other | | 0.09167 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 606620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606620 -409.75244 -409.75244 276.36906 -122.28306 20.360186 931.03006 -409.75244 0 606700 -409.75591 -409.75591 -3.8435822 -9.4790397 -0.41452517 -1.6371816 -409.75591 0 606800 -409.75595 -409.75595 0.57427808 0.23892674 2.0811233 -0.59721583 -409.75595 0 606900 -409.75595 -409.75595 0.74127636 -0.031297724 0.38304368 1.8720831 -409.75595 0 607000 -409.75595 -409.75595 0.84030819 0.11842264 1.3821215 1.0203804 -409.75595 0 607094 -409.75595 -409.75595 -0.0023911029 0.022497406 -0.020311126 -0.0093595896 -409.75595 0 Loop time of 0.430254 on 1 procs for 474 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 = -409.752440627 -409.755950552 -409.755950552 Force two-norm initial, final = 0.841481 2.73288e-05 Force max component initial, final = 0.797887 1.92874e-05 Final line search alpha, max atom move = 1 1.92874e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33835 | 0.33835 | 0.33835 | 0.0 | 78.64 Neigh | 0.033772 | 0.033772 | 0.033772 | 0.0 | 7.85 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 3.64 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.04189 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 70 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 : 607094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607094 -409.70217 -409.70217 227.56358 -94.533747 10.074429 767.15007 -409.70217 0 607100 -409.70386 -409.70386 41.729785 114.23986 36.700969 -25.751471 -409.70386 0 607200 -409.70453 -409.70453 3.0808579 1.4626596 3.2826705 4.4972435 -409.70453 0 607300 -409.70454 -409.70454 -0.48023133 0.51717105 -2.5725563 0.61469129 -409.70454 0 607400 -409.70454 -409.70454 0.46659692 0.87102016 0.61518816 -0.08641756 -409.70454 0 607500 -409.70454 -409.70454 -0.082994732 -0.043744986 -0.12137097 -0.083868238 -409.70454 0 607600 -409.70454 -409.70454 -0.00036963303 0.0016767782 0.0014691067 -0.004254784 -409.70454 0 607698 -409.70454 -409.70454 -2.6254386e-05 -2.9744361e-05 -2.9070537e-05 -1.9948259e-05 -409.70454 0 Loop time of 0.527492 on 1 procs for 604 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 = -409.702171918 -409.704538296 -409.704538296 Force two-norm initial, final = 0.69214 4.05633e-08 Force max component initial, final = 0.657611 2.55049e-08 Final line search alpha, max atom move = 1 2.55049e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43344 | 0.43344 | 0.43344 | 0.0 | 82.17 Neigh | 0.023445 | 0.023445 | 0.023445 | 0.0 | 4.44 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 3.38 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.13 Other | | 0.05199 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 52 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 : 607698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607698 -409.6633 -409.6633 175.78978 -62.706272 -2.0113664 592.08698 -409.6633 0 607700 -409.6634 -409.6634 14.495269 54.743345 55.710399 -66.967936 -409.6634 0 607800 -409.6647 -409.6647 2.1052522 1.3977358 2.9148595 2.0031611 -409.6647 0 607900 -409.66471 -409.66471 -0.050893198 -0.70214107 0.26128466 0.28817681 -409.66471 0 608000 -409.66471 -409.66471 0.0007065293 0.002174016 0.003611406 -0.0036658341 -409.66471 0 608100 -409.66471 -409.66471 0.00018098458 0.00043197973 -8.0497141e-05 0.00019147116 -409.66471 0 608187 -409.66471 -409.66471 -6.5930824e-09 -7.9001942e-09 -6.4253826e-09 -5.4536705e-09 -409.66471 0 Loop time of 0.408131 on 1 procs for 489 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 = -409.663297602 -409.664706443 -409.664706443 Force two-norm initial, final = 0.533005 1.63216e-11 Force max component initial, final = 0.507652 6.77507e-12 Final line search alpha, max atom move = 1 6.77507e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33386 | 0.33386 | 0.33386 | 0.0 | 81.80 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 5.05 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.12 Other | | 0.03937 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 608187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608187 -409.63572 -409.63572 126.73636 -27.406573 -7.5730793 415.18872 -409.63572 0 608200 -409.6363 -409.6363 4.8790566 78.023426 -9.7844749 -53.601781 -409.6363 0 608300 -409.63642 -409.63642 -0.90889831 5.6306528 1.0628335 -9.4201812 -409.63642 0 608400 -409.63642 -409.63642 -0.065163888 -1.1321095 -0.67776596 1.6143838 -409.63642 0 608500 -409.63642 -409.63642 0.012707939 -0.092561833 -0.04788892 0.17857457 -409.63642 0 608596 -409.63642 -409.63642 0.0011185992 0.0015365317 0.00043166337 0.0013876026 -409.63642 0 Loop time of 0.356989 on 1 procs for 409 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 = -409.63572393 -409.636420636 -409.636420636 Force two-norm initial, final = 0.372591 3.6509e-06 Force max component initial, final = 0.356039 1.31782e-06 Final line search alpha, max atom move = 1 1.31782e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28922 | 0.28922 | 0.28922 | 0.0 | 81.02 Neigh | 0.020113 | 0.020113 | 0.020113 | 0.0 | 5.63 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 3.40 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.13 Other | | 0.035 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 608596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608596 -409.62021 -409.62021 75.559311 -2.2400727 -8.179975 237.09798 -409.62021 0 608600 -409.6203 -409.6203 -147.07267 -287.56075 -272.31237 118.65511 -409.6203 0 608700 -409.62044 -409.62044 -1.1672623 -1.9500109 0.84893079 -2.4007069 -409.62044 0 608800 -409.62044 -409.62044 -0.41345698 -1.1739098 -0.17757931 0.11111814 -409.62044 0 608900 -409.62044 -409.62044 -0.38574703 -0.16820595 -0.17823434 -0.8108008 -409.62044 0 609000 -409.62044 -409.62044 0.07958676 0.69661286 -0.24331836 -0.21453422 -409.62044 0 609100 -409.62044 -409.62044 3.3470448e-05 3.1930069e-05 -0.00021102971 0.00027951099 -409.62044 0 609200 -409.62044 -409.62044 8.9074175e-07 9.9872042e-07 7.253502e-07 9.4815462e-07 -409.62044 0 609255 -409.62044 -409.62044 -1.7725102e-09 4.6353834e-09 -1.7240706e-09 -8.2288435e-09 -409.62044 0 Loop time of 0.551964 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 = -409.620213826 -409.620444052 -409.620444052 Force two-norm initial, final = 0.212401 1.5898e-11 Force max component initial, final = 0.203344 7.05725e-12 Final line search alpha, max atom move = 1 7.05725e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46014 | 0.46014 | 0.46014 | 0.0 | 83.36 Neigh | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.05 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.35 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.05566 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 609255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609255 -409.61768 -409.61768 22.086482 14.009529 -7.6111761 59.861092 -409.61768 0 609300 -409.6177 -409.6177 -2.542404 -1.3218223 -9.0617073 2.7563175 -409.6177 0 609400 -409.61771 -409.61771 -1.3764147 0.64002898 -2.5579626 -2.2113106 -409.61771 0 609500 -409.61771 -409.61771 -0.7556448 -0.78940202 0.55951668 -2.0370491 -409.61771 0 609600 -409.61771 -409.61771 -0.017672603 -0.0096215558 -0.00020950254 -0.043186752 -409.61771 0 609612 -409.61771 -409.61771 1.5086572e-05 -0.0030668735 -0.0027832754 0.0058954086 -409.61771 0 Loop time of 0.283445 on 1 procs for 357 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 = -409.617684388 -409.617705471 -409.617705471 Force two-norm initial, final = 0.0561073 1.04487e-05 Force max component initial, final = 0.0513428 5.05648e-06 Final line search alpha, max atom move = 1 5.05648e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24228 | 0.24228 | 0.24228 | 0.0 | 85.48 Neigh | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.86 Comm | 0.0092638 | 0.0092638 | 0.0092638 | 0.0 | 3.27 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.14 Other | | 0.029 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 609612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609612 -409.6282 -409.6282 -31.898022 25.107429 -6.5624385 -114.23906 -409.6282 0 609700 -409.62827 -409.62827 -0.11255798 -1.5454253 -1.2013686 2.40912 -409.62827 0 609800 -409.62827 -409.62827 -0.39858122 -1.230995 0.99306166 -0.95781029 -409.62827 0 609900 -409.62827 -409.62827 -0.0081496081 -0.16098856 0.18908187 -0.052542136 -409.62827 0 610000 -409.62827 -409.62827 -0.019180527 -0.030870246 -0.01385571 -0.012815626 -409.62827 0 610100 -409.62827 -409.62827 -2.0982566e-06 1.2643236e-06 -6.8412644e-06 -7.1782903e-07 -409.62827 0 610200 -409.62827 -409.62827 -1.4590011e-08 -3.3751289e-09 -3.0378134e-08 -1.0016771e-08 -409.62827 0 610206 -409.62827 -409.62827 -2.0051948e-09 -1.0530157e-09 -1.3608488e-09 -3.6017199e-09 -409.62827 0 Loop time of 0.479388 on 1 procs for 594 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 = -409.628197843 -409.628272074 -409.628272074 Force two-norm initial, final = 0.106714 6.26998e-12 Force max component initial, final = 0.0979847 3.08929e-12 Final line search alpha, max atom move = 1 3.08929e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4081 | 0.4081 | 0.4081 | 0.0 | 85.13 Neigh | 0.0070179 | 0.0070179 | 0.0070179 | 0.0 | 1.46 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.04805 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 610206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610206 -409.65073 -409.65073 -84.726776 35.87642 -4.3304268 -285.72632 -409.65073 0 610300 -409.6511 -409.6511 0.86869367 -3.8883077 2.7988867 3.695502 -409.6511 0 610400 -409.65111 -409.65111 1.663113 -0.41165171 3.4324181 1.9685727 -409.65111 0 610500 -409.65111 -409.65111 0.10644032 0.10319012 0.13857414 0.077556702 -409.65111 0 610600 -409.65111 -409.65111 0.047194302 0.020659678 0.083142836 0.037780392 -409.65111 0 610700 -409.65111 -409.65111 6.8342431e-05 9.4749424e-05 0.0001051164 5.1614695e-06 -409.65111 0 610800 -409.65111 -409.65111 -1.5352208e-07 -1.8493974e-06 2.0145396e-06 -6.2570841e-07 -409.65111 0 610838 -409.65111 -409.65111 -1.9475682e-08 -4.5830415e-08 -1.9933838e-08 7.3372072e-09 -409.65111 0 Loop time of 0.547476 on 1 procs for 632 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 = -409.650728826 -409.651109064 -409.651109064 Force two-norm initial, final = 0.259433 6.27953e-11 Force max component initial, final = 0.245064 3.93039e-11 Final line search alpha, max atom move = 1 3.93039e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44717 | 0.44717 | 0.44717 | 0.0 | 81.68 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 4.70 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 3.48 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.12 Other | | 0.05473 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 610838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610838 -409.68413 -409.68413 -135.74892 55.441805 -4.1167446 -458.57182 -409.68413 0 610900 -409.68504 -409.68504 -3.6229668 -7.9430262 -0.02584444 -2.9000296 -409.68504 0 611000 -409.68506 -409.68506 2.0569887 3.3438059 4.9914739 -2.1643135 -409.68506 0 611100 -409.68506 -409.68506 0.087424241 -0.2377104 0.2292375 0.27074563 -409.68506 0 611200 -409.68506 -409.68506 -0.052493431 -0.18421252 0.055870877 -0.029138644 -409.68506 0 611300 -409.68506 -409.68506 7.0429244e-05 7.1194258e-05 5.6038447e-05 8.4055026e-05 -409.68506 0 611400 -409.68506 -409.68506 -4.630136e-06 -7.0505099e-06 2.8892831e-06 -9.7291812e-06 -409.68506 0 611498 -409.68506 -409.68506 -5.6333283e-09 -2.3731978e-09 -4.2057728e-09 -1.0321014e-08 -409.68506 0 Loop time of 0.619274 on 1 procs for 660 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 = -409.684129277 -409.685063946 -409.685063946 Force two-norm initial, final = 0.414434 2.21251e-11 Force max component initial, final = 0.39328 8.85192e-12 Final line search alpha, max atom move = 1 8.85192e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51152 | 0.51152 | 0.51152 | 0.0 | 82.60 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 4.74 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 3.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.11 Other | | 0.05793 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 611498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611498 -409.7282 -409.7282 -190.46594 77.522453 -10.506006 -638.41428 -409.7282 0 611500 -409.72832 -409.72832 -58.864118 -97.44167 -99.409239 20.258554 -409.72832 0 611600 -409.72995 -409.72995 -11.020093 -2.9904177 -8.6315989 -21.438262 -409.72995 0 611700 -409.72996 -409.72996 -0.48663897 0.55465888 -1.7772577 -0.2373181 -409.72996 0 611800 -409.72996 -409.72996 0.98171121 1.5105788 0.53816964 0.89638514 -409.72996 0 611900 -409.72996 -409.72996 -0.35232324 -0.71545258 -0.22468033 -0.11683681 -409.72996 0 612000 -409.72996 -409.72996 0.027457572 0.016125703 0.035792248 0.030454764 -409.72996 0 612100 -409.72996 -409.72996 0.0012521969 0.00022792905 0.00052188281 0.0030067789 -409.72996 0 612200 -409.72996 -409.72996 -0.00028701489 -0.00035529912 -0.00021250204 -0.00029324351 -409.72996 0 612300 -409.72996 -409.72996 -5.8604061e-09 1.870811e-06 -1.2650302e-06 -6.2336199e-07 -409.72996 0 612320 -409.72996 -409.72996 -1.0520256e-07 -1.6251053e-07 -1.3621294e-07 -1.688421e-08 -409.72996 0 Loop time of 0.804618 on 1 procs for 822 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 = -409.728197231 -409.729964135 -409.729964135 Force two-norm initial, final = 0.575263 1.87474e-10 Force max component initial, final = 0.547444 1.39317e-10 Final line search alpha, max atom move = 1 1.39317e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62577 | 0.62577 | 0.62577 | 0.0 | 77.77 Neigh | 0.062045 | 0.062045 | 0.062045 | 0.0 | 7.71 Comm | 0.036253 | 0.036253 | 0.036253 | 0.0 | 4.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.12 Other | | 0.07944 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 612320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612320 -409.78387 -409.78387 -250.94971 89.611103 -22.472682 -819.98757 -409.78387 0 612400 -409.78672 -409.78672 8.108722 7.3511396 11.520904 5.4541221 -409.78672 0 612500 -409.78676 -409.78676 0.58359179 -2.8177995 1.0190146 3.5495602 -409.78676 0 612600 -409.78676 -409.78676 0.70898848 1.4373084 -0.22937489 0.91903191 -409.78676 0 612700 -409.78676 -409.78676 -0.0046241685 -0.054215809 0.26744933 -0.22710603 -409.78676 0 612800 -409.78676 -409.78676 -0.0020006687 0.018695136 0.0010194837 -0.025716626 -409.78676 0 612900 -409.78676 -409.78676 -0.027013038 -0.021301736 -0.030933949 -0.02880343 -409.78676 0 612917 -409.78676 -409.78676 -0.030291326 -0.037101471 -0.024515793 -0.029256715 -409.78676 0 Loop time of 0.511863 on 1 procs for 597 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 = -409.783870572 -409.786757471 -409.786757471 Force two-norm initial, final = 0.73659 4.60219e-05 Force max component initial, final = 0.703013 3.17977e-05 Final line search alpha, max atom move = 1 3.17977e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41064 | 0.41064 | 0.41064 | 0.0 | 80.22 Neigh | 0.033494 | 0.033494 | 0.033494 | 0.0 | 6.54 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 3.44 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04939 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 612917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612917 -409.85225 -409.85225 -301.72868 102.8396 -30.021664 -978.00397 -409.85225 0 613000 -409.85636 -409.85636 -3.0710507 -8.3870025 -4.3053048 3.4791552 -409.85636 0 613100 -409.85638 -409.85638 -1.1140302 1.0244856 -3.2542834 -1.112293 -409.85638 0 613200 -409.85638 -409.85638 -0.11582894 -0.14910434 -0.14880279 -0.049579696 -409.85638 0 613300 -409.85638 -409.85638 -0.14676609 -0.39251592 0.33621676 -0.3839991 -409.85638 0 613400 -409.85638 -409.85638 -0.00021530583 0.0010744715 -0.0031417265 0.0014213374 -409.85638 0 613500 -409.85638 -409.85638 -8.3126423e-05 4.7907074e-05 -9.844608e-05 -0.00019884026 -409.85638 0 613600 -409.85638 -409.85638 -2.0129363e-06 -2.4946656e-05 2.9867571e-05 -1.0959724e-05 -409.85638 0 613700 -409.85638 -409.85638 1.2255517e-07 2.3830829e-07 1.4206294e-07 -1.2705729e-08 -409.85638 0 613731 -409.85638 -409.85638 6.3543695e-09 2.1396599e-09 5.1242759e-09 1.1799173e-08 -409.85638 0 Loop time of 0.712476 on 1 procs for 814 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 = -409.852245926 -409.856381507 -409.856381507 Force two-norm initial, final = 0.877769 1.5228e-11 Force max component initial, final = 0.838279 1.01147e-11 Final line search alpha, max atom move = 1 1.01147e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58397 | 0.58397 | 0.58397 | 0.0 | 81.96 Neigh | 0.033785 | 0.033785 | 0.033785 | 0.0 | 4.74 Comm | 0.023849 | 0.023849 | 0.023849 | 0.0 | 3.35 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.12 Other | | 0.06987 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 613731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613731 -409.93301 -409.93301 -329.77719 124.16784 -27.001216 -1086.4982 -409.93301 0 613800 -409.9382 -409.9382 29.601569 19.606905 -10.938991 80.136792 -409.9382 0 613900 -409.93824 -409.93824 0.1650198 -2.7756553 2.0806122 1.1901025 -409.93824 0 614000 -409.93825 -409.93825 -0.15198692 -0.11872429 -0.14403436 -0.19320209 -409.93825 0 614100 -409.93825 -409.93825 -0.022340413 -0.03706212 -0.031712315 0.0017531956 -409.93825 0 614200 -409.93825 -409.93825 6.8538591e-05 4.4091368e-05 8.96353e-05 7.1889105e-05 -409.93825 0 614300 -409.93825 -409.93825 2.4235321e-07 2.4285109e-07 5.138239e-07 -2.9615352e-08 -409.93825 0 614315 -409.93825 -409.93825 -5.743272e-08 -1.2790486e-07 6.0831837e-09 -5.047648e-08 -409.93825 0 Loop time of 0.500605 on 1 procs for 584 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 = -409.933011981 -409.938245795 -409.938245795 Force two-norm initial, final = 0.976899 1.27605e-10 Force max component initial, final = 0.930997 1.09545e-10 Final line search alpha, max atom move = 1 1.09545e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39618 | 0.39618 | 0.39618 | 0.0 | 79.14 Neigh | 0.039935 | 0.039935 | 0.039935 | 0.0 | 7.98 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 3.47 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04644 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 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 : 614315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614315 -410.02375 -410.02375 -340.25542 138.07534 -19.23084 -1139.6108 -410.02375 0 614400 -410.02969 -410.02969 33.693659 39.732764 19.411328 41.936886 -410.02969 0 614500 -410.02975 -410.02975 -0.29005308 -0.14827201 -0.12559502 -0.59629221 -410.02975 0 614600 -410.02975 -410.02975 0.26608417 0.33539357 0.11734458 0.34551434 -410.02975 0 614700 -410.02975 -410.02975 0.0012438585 0.31249394 -0.61496492 0.30620256 -410.02975 0 614800 -410.02975 -410.02975 0.009544476 0.11684439 0.010912084 -0.099123041 -410.02975 0 614900 -410.02975 -410.02975 0.00020417933 -0.0060786042 0.00094276698 0.0057483752 -410.02975 0 615000 -410.02975 -410.02975 0.00018317695 0.0003456073 0.0020878995 -0.001883976 -410.02975 0 615100 -410.02975 -410.02975 6.9965658e-07 1.2047761e-06 9.073326e-07 -1.3138949e-08 -410.02975 0 615200 -410.02975 -410.02975 1.1481159e-08 -3.9825719e-09 4.1593313e-08 -3.167265e-09 -410.02975 0 615206 -410.02975 -410.02975 2.8517045e-08 2.998205e-08 1.1353872e-08 4.4215215e-08 -410.02975 0 Loop time of 0.737923 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 = -410.023750659 -410.029748021 -410.029748021 Force two-norm initial, final = 1.02756 5.26716e-11 Force max component initial, final = 0.976199 3.78824e-11 Final line search alpha, max atom move = 1 3.78824e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61062 | 0.61062 | 0.61062 | 0.0 | 82.75 Neigh | 0.029613 | 0.029613 | 0.029613 | 0.0 | 4.01 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 3.33 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.13 Other | | 0.07198 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 615206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615206 -410.12044 -410.12044 -346.50491 120.86623 -15.210087 -1145.1709 -410.12044 0 615300 -410.12675 -410.12675 53.052895 127.88952 -5.8180533 37.087215 -410.12675 0 615400 -410.12679 -410.12679 0.38350336 0.56412285 -0.76580832 1.3521956 -410.12679 0 615500 -410.12679 -410.12679 -0.12018541 0.52217836 -0.1554864 -0.72724818 -410.12679 0 615600 -410.12679 -410.12679 0.014069243 0.049951763 0.052440709 -0.060184744 -410.12679 0 615700 -410.12679 -410.12679 -0.0027266143 -0.0053295886 0.00038354276 -0.003233797 -410.12679 0 615800 -410.12679 -410.12679 -0.00040053114 -0.00060880798 -0.00021633548 -0.00037644995 -410.12679 0 615900 -410.12679 -410.12679 -3.4240907e-07 -8.5758387e-07 -1.0079947e-07 -6.8843872e-08 -410.12679 0 615914 -410.12679 -410.12679 3.1802066e-08 -5.4594554e-07 9.2542689e-07 -2.8407515e-07 -410.12679 0 Loop time of 0.604884 on 1 procs for 708 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 = -410.120438651 -410.126794668 -410.126794668 Force two-norm initial, final = 1.03374 1.70848e-09 Force max component initial, final = 0.980653 7.92247e-10 Final line search alpha, max atom move = 1 7.92247e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49447 | 0.49447 | 0.49447 | 0.0 | 81.75 Neigh | 0.03018 | 0.03018 | 0.03018 | 0.0 | 4.99 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 3.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.05892 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 615914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615914 -410.21795 -410.21795 -346.4844 74.16977 -10.438624 -1103.1843 -410.21795 0 616000 -410.22404 -410.22404 9.8813792 -33.557716 2.9991386 60.202715 -410.22404 0 616100 -410.22413 -410.22413 0.82909852 2.4687038 -1.8037438 1.8223356 -410.22413 0 616200 -410.22413 -410.22413 0.95774532 1.9846758 -0.840121 1.7286812 -410.22413 0 616300 -410.22413 -410.22413 -0.039940875 -0.011532986 -0.11366339 0.0053737492 -410.22413 0 616400 -410.22413 -410.22413 -0.12263446 -0.28451096 0.037580569 -0.120973 -410.22413 0 616469 -410.22413 -410.22413 0.047345719 -0.018314655 0.028484852 0.13186696 -410.22413 0 Loop time of 0.527057 on 1 procs for 555 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 = -410.217950104 -410.224129551 -410.224129551 Force two-norm initial, final = 0.995439 0.000125016 Force max component initial, final = 0.944406 0.000112912 Final line search alpha, max atom move = 1 0.000112912 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40357 | 0.40357 | 0.40357 | 0.0 | 76.57 Neigh | 0.053414 | 0.053414 | 0.053414 | 0.0 | 10.13 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 3.69 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.11 Other | | 0.04994 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 616469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616469 -410.30992 -410.30992 -327.35499 14.675228 7.3612536 -1004.1015 -410.30992 0 616500 -410.3149 -410.3149 -11.681456 -57.911219 50.08356 -27.216711 -410.3149 0 616600 -410.31523 -410.31523 33.570745 30.651019 34.982482 35.078736 -410.31523 0 616700 -410.31524 -410.31524 -2.4153692 -1.1764615 -3.2970994 -2.7725468 -410.31524 0 616800 -410.31524 -410.31524 0.0040525751 0.0031469544 0.009359816 -0.00034904527 -410.31524 0 616900 -410.31524 -410.31524 1.1449586e-07 -6.0783014e-07 1.0585489e-06 -1.0723122e-07 -410.31524 0 617000 -410.31524 -410.31524 2.3193902e-08 -1.1388188e-07 2.4005358e-07 -5.6589995e-08 -410.31524 0 617086 -410.31524 -410.31524 -1.9633002e-09 -2.1595041e-09 -2.9818452e-10 -3.4322119e-09 -410.31524 0 Loop time of 0.550355 on 1 procs for 617 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 = -410.309923486 -410.315240235 -410.315240235 Force two-norm initial, final = 0.906061 4.45664e-12 Force max component initial, final = 0.859329 2.93794e-12 Final line search alpha, max atom move = 1 2.93794e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43795 | 0.43795 | 0.43795 | 0.0 | 79.58 Neigh | 0.038784 | 0.038784 | 0.038784 | 0.0 | 7.05 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.49 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.11 Other | | 0.05369 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 617086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617086 -410.38887 -410.38887 -280.65045 -49.421215 43.908321 -836.43846 -410.38887 0 617100 -410.39205 -410.39205 -231.51932 -217.40891 -121.1143 -356.03475 -410.39205 0 617200 -410.39265 -410.39265 -0.84190039 -8.4212612 3.1754206 2.7201395 -410.39265 0 617300 -410.39266 -410.39266 -0.71778642 -2.0765454 -0.33417957 0.2573657 -410.39266 0 617400 -410.39266 -410.39266 0.35826755 0.21291643 1.1582063 -0.29632012 -410.39266 0 617500 -410.39266 -410.39266 0.22794538 0.26021055 0.12022305 0.30340254 -410.39266 0 617600 -410.39266 -410.39266 -0.00040989438 0.00031233352 -0.0014623365 -7.9680116e-05 -410.39266 0 617700 -410.39266 -410.39266 -8.3063548e-06 9.6537091e-06 -1.3820596e-05 -2.0752177e-05 -410.39266 0 617800 -410.39266 -410.39266 -1.0816322e-07 -1.1984229e-07 -1.2576183e-07 -7.8885552e-08 -410.39266 0 617815 -410.39266 -410.39266 2.9882989e-09 8.73328e-09 5.3200104e-09 -5.0883936e-09 -410.39266 0 Loop time of 0.594984 on 1 procs for 729 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 = -410.38886586 -410.39265706 -410.39265706 Force two-norm initial, final = 0.757928 1.58257e-11 Force max component initial, final = 0.715645 7.46948e-12 Final line search alpha, max atom move = 1 7.46948e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 82.61 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 4.25 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 3.34 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.13 Other | | 0.05739 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 617815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617815 -410.44723 -410.44723 -205.09213 -116.28651 96.626877 -595.61677 -410.44723 0 617900 -410.44921 -410.44921 3.0210518 5.8963719 -5.4164717 8.5832553 -410.44921 0 618000 -410.44922 -410.44922 -6.9250546 -3.8790094 -8.7305899 -8.1655643 -410.44922 0 618100 -410.44922 -410.44922 0.37616902 0.19984236 0.70201327 0.22665143 -410.44922 0 618200 -410.44922 -410.44922 0.02015917 0.045556918 0.030536943 -0.015616352 -410.44922 0 618300 -410.44922 -410.44922 0.022066471 0.025752527 0.021439675 0.01900721 -410.44922 0 618400 -410.44922 -410.44922 1.0231852e-05 3.7058718e-05 -1.0319721e-05 3.9565599e-06 -410.44922 0 618500 -410.44922 -410.44922 9.866195e-07 7.0841915e-07 9.9642796e-07 1.2550114e-06 -410.44922 0 618600 -410.44922 -410.44922 -5.6847969e-10 -1.3072435e-08 1.3771897e-08 -2.4049008e-09 -410.44922 0 618624 -410.44922 -410.44922 1.0565933e-09 7.6569856e-10 1.813228e-09 5.908534e-10 -410.44922 0 Loop time of 0.714019 on 1 procs for 809 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 = -410.447232217 -410.449219358 -410.449219358 Force two-norm initial, final = 0.554732 3.91459e-12 Force max component initial, final = 0.509485 1.5506e-12 Final line search alpha, max atom move = 1 1.5506e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57658 | 0.57658 | 0.57658 | 0.0 | 80.75 Neigh | 0.042088 | 0.042088 | 0.042088 | 0.0 | 5.89 Comm | 0.024526 | 0.024526 | 0.024526 | 0.0 | 3.43 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.13 Other | | 0.06976 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 618624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618624 -410.4795 -410.4795 -109.6495 -182.53001 156.34778 -302.76626 -410.4795 0 618700 -410.48008 -410.48008 4.579687 6.0147574 3.0528549 4.6714488 -410.48008 0 618800 -410.48008 -410.48008 -1.4291072 -0.86006309 -0.92070603 -2.5065524 -410.48008 0 618900 -410.48008 -410.48008 0.63162771 1.9355542 0.77267345 -0.81334457 -410.48008 0 619000 -410.48008 -410.48008 -0.48369822 1.679619 -0.73943233 -2.3912813 -410.48008 0 619100 -410.48008 -410.48008 -0.018122163 -0.022394271 0.033400605 -0.065372822 -410.48008 0 619200 -410.48008 -410.48008 -0.00028702723 -0.00054143009 -0.0001774734 -0.00014217819 -410.48008 0 619300 -410.48008 -410.48008 -3.7863149e-07 1.0981034e-06 -1.4046129e-06 -8.2938491e-07 -410.48008 0 619366 -410.48008 -410.48008 -1.9339626e-07 -2.552894e-07 -2.2176526e-07 -1.0313413e-07 -410.48008 0 Loop time of 0.623021 on 1 procs for 742 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 = -410.479503472 -410.480083305 -410.480083305 Force two-norm initial, final = 0.344336 3.0434e-10 Force max component initial, final = 0.258941 2.18339e-10 Final line search alpha, max atom move = 1 2.18339e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52268 | 0.52268 | 0.52268 | 0.0 | 83.89 Neigh | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.64 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.27 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.06253 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 40 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 : 619366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619366 -410.48431 -410.48431 -12.73559 -243.32115 210.50319 -5.3888157 -410.48431 0 619400 -410.48438 -410.48438 -1.0114754 0.77561067 -0.29854667 -3.5114902 -410.48438 0 619500 -410.48438 -410.48438 -0.59309567 -2.5973381 -0.94845764 1.7665087 -410.48438 0 619600 -410.48438 -410.48438 1.9555052 1.9191172 3.0137113 0.93368707 -410.48438 0 619700 -410.48438 -410.48438 -0.18771335 0.33139069 -0.44043813 -0.45409261 -410.48438 0 619800 -410.48438 -410.48438 -0.010434918 -0.018137799 -0.0049624329 -0.0082045212 -410.48438 0 619900 -410.48438 -410.48438 -0.041888897 -0.060496574 -0.010984623 -0.054185493 -410.48438 0 620000 -410.48438 -410.48438 -0.00076409857 -0.00062863285 0.0047114216 -0.0063750845 -410.48438 0 620076 -410.48438 -410.48438 -0.00054494398 -0.0009346823 -0.00014989943 -0.0005502502 -410.48438 0 Loop time of 0.587713 on 1 procs for 710 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 = -410.484309866 -410.484380005 -410.484380005 Force two-norm initial, final = 0.276241 1.54497e-06 Force max component initial, final = 0.208083 7.99472e-07 Final line search alpha, max atom move = 1 7.99472e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50373 | 0.50373 | 0.50373 | 0.0 | 85.71 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.30 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.36 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.06163 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 620076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620076 -410.46493 -410.46493 65.987794 -294.23733 247.91505 244.28566 -410.46493 0 620100 -410.46528 -410.46528 14.719245 11.268238 26.064099 6.8253986 -410.46528 0 620200 -410.46529 -410.46529 -0.94218223 -1.6633705 0.41802706 -1.5812032 -410.46529 0 620300 -410.46529 -410.46529 -1.2249077 -0.70205904 -2.604043 -0.36862118 -410.46529 0 620400 -410.46529 -410.46529 -0.9620186 -2.6110941 -0.080640785 -0.19432092 -410.46529 0 620500 -410.46529 -410.46529 0.022618444 0.12808066 -0.13987753 0.079652199 -410.46529 0 620600 -410.46529 -410.46529 1.4982056e-05 0.00064558675 -0.00069109924 9.0458664e-05 -410.46529 0 620700 -410.46529 -410.46529 8.6684913e-05 0.00018088269 8.9274853e-05 -1.0102801e-05 -410.46529 0 620800 -410.46529 -410.46529 1.2266658e-07 9.2083466e-08 1.7459265e-07 1.0132362e-07 -410.46529 0 620875 -410.46529 -410.46529 3.0948614e-09 3.1072847e-09 -1.07144e-09 7.2487394e-09 -410.46529 0 Loop time of 0.65061 on 1 procs for 799 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 = -410.464927286 -410.465294712 -410.465294712 Force two-norm initial, final = 0.396412 9.47606e-12 Force max component initial, final = 0.251623 6.19846e-12 Final line search alpha, max atom move = 1 6.19846e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55355 | 0.55355 | 0.55355 | 0.0 | 85.08 Neigh | 0.0099742 | 0.0099742 | 0.0099742 | 0.0 | 1.53 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 3.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.13 Other | | 0.06502 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 620875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620875 -410.42765 -410.42765 117.70178 -328.78849 263.43118 418.46264 -410.42765 0 620900 -410.42855 -410.42855 -10.429522 -10.721756 -33.835545 13.268736 -410.42855 0 621000 -410.42862 -410.42862 0.94241348 0.74985439 1.1244995 0.95288658 -410.42862 0 621100 -410.42862 -410.42862 0.039941953 0.033535338 0.016443317 0.069847204 -410.42862 0 621150 -410.42862 -410.42862 0.02501481 -0.043052057 0.017037731 0.10105875 -410.42862 0 Loop time of 0.238796 on 1 procs for 275 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 = -410.427647609 -410.428618228 -410.428618228 Force two-norm initial, final = 0.523366 0.000104345 Force max component initial, final = 0.357874 8.64167e-05 Final line search alpha, max atom move = 1 8.64167e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19316 | 0.19316 | 0.19316 | 0.0 | 80.89 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 6.05 Comm | 0.0080438 | 0.0080438 | 0.0080438 | 0.0 | 3.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.12 Other | | 0.0228 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 621150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621150 -410.37962 -410.37962 149.03999 -334.74625 259.79466 522.07156 -410.37962 0 621200 -410.38103 -410.38103 12.640625 2.5220834 18.377836 17.021958 -410.38103 0 621300 -410.38108 -410.38108 3.2909634 3.4294296 3.7656463 2.6778145 -410.38108 0 621400 -410.38108 -410.38108 0.40039251 0.94153748 0.079468355 0.18017168 -410.38108 0 621500 -410.38108 -410.38108 0.61262226 0.69737265 0.53188904 0.6086051 -410.38108 0 621600 -410.38108 -410.38108 0.004672112 0.0034223961 0.0044913563 0.0061025834 -410.38108 0 621700 -410.38108 -410.38108 -0.00071000603 -0.0010269468 -0.00022149287 -0.00088157839 -410.38108 0 621800 -410.38108 -410.38108 4.5175891e-05 7.4446432e-05 2.3108235e-05 3.7973008e-05 -410.38108 0 621900 -410.38108 -410.38108 3.8323371e-07 -3.1735726e-07 1.0962223e-06 3.708361e-07 -410.38108 0 621976 -410.38108 -410.38108 7.8250542e-09 7.6556731e-09 1.0371248e-08 5.4482418e-09 -410.38108 0 Loop time of 0.708047 on 1 procs for 826 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 = -410.379619218 -410.381075467 -410.381075467 Force two-norm initial, final = 0.596693 1.26712e-11 Force max component initial, final = 0.446519 8.86981e-12 Final line search alpha, max atom move = 1 8.86981e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59102 | 0.59102 | 0.59102 | 0.0 | 83.47 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.75 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 3.37 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07269 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 621976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621976 -410.3276 -410.3276 170.82356 -300.1126 241.18563 571.39766 -410.3276 0 622000 -410.32914 -410.32914 2.6720479 -2.0550755 18.279746 -8.2085266 -410.32914 0 622100 -410.32926 -410.32926 -0.95084456 -3.1047681 2.7131791 -2.4609447 -410.32926 0 622200 -410.32926 -410.32926 -2.1387785 -2.5623324 -2.3245315 -1.5294717 -410.32926 0 622300 -410.32926 -410.32926 0.0088694297 0.003604522 0.035878436 -0.012874669 -410.32926 0 622400 -410.32926 -410.32926 0.00073439657 0.00061935487 0.00085524131 0.00072859352 -410.32926 0 622500 -410.32926 -410.32926 -8.6850742e-07 -1.7413965e-06 -5.8130238e-08 -8.0599552e-07 -410.32926 0 622570 -410.32926 -410.32926 -6.6089676e-09 -1.21653e-08 -8.275137e-09 6.1353398e-10 -410.32926 0 Loop time of 0.521613 on 1 procs for 594 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 = -410.327601637 -410.329260997 -410.329260997 Force two-norm initial, final = 0.613754 2.07106e-11 Force max component initial, final = 0.488758 1.04099e-11 Final line search alpha, max atom move = 1 1.04099e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42405 | 0.42405 | 0.42405 | 0.0 | 81.30 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 5.17 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 3.56 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.05131 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 622570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622570 -410.27734 -410.27734 189.9189 -219.03749 212.17225 576.62195 -410.27734 0 622600 -410.27886 -410.27886 10.259161 16.064288 8.2533576 6.459837 -410.27886 0 622700 -410.27893 -410.27893 1.000541 2.5681742 0.38213449 0.051314395 -410.27893 0 622800 -410.27893 -410.27893 1.5541086 2.8075581 0.42602029 1.4287476 -410.27893 0 622900 -410.27893 -410.27893 0.66205244 1.2263316 0.42091736 0.33890835 -410.27893 0 623000 -410.27893 -410.27893 -0.00019677907 0.00048970713 0.0016210303 -0.0027010747 -410.27893 0 623100 -410.27893 -410.27893 -0.00012242491 -0.00010720343 -0.00010444256 -0.00015562874 -410.27893 0 623107 -410.27893 -410.27893 6.0898948e-05 8.1079811e-05 9.4074471e-05 7.5425612e-06 -410.27893 0 Loop time of 0.450096 on 1 procs for 537 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 = -410.277343345 -410.278929113 -410.278929113 Force two-norm initial, final = 0.582486 1.33505e-07 Force max component initial, final = 0.493287 8.0483e-08 Final line search alpha, max atom move = 1 8.0483e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36975 | 0.36975 | 0.36975 | 0.0 | 82.15 Neigh | 0.019791 | 0.019791 | 0.019791 | 0.0 | 4.40 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 3.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.13 Other | | 0.0447 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 623107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623107 -410.23326 -410.23326 202.49754 -109.14798 177.02139 539.61921 -410.23326 0 623200 -410.23456 -410.23456 7.1796573 10.925258 -9.6743431 20.288057 -410.23456 0 623300 -410.23456 -410.23456 -0.23767978 -0.23168539 0.028015205 -0.50936915 -410.23456 0 623368 -410.23456 -410.23456 0.025024226 0.023762144 0.016227754 0.035082779 -410.23456 0 Loop time of 0.239275 on 1 procs for 261 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 = -410.233257412 -410.234559018 -410.234559018 Force two-norm initial, final = 0.516968 4.78931e-05 Force max component initial, final = 0.461697 3.00148e-05 Final line search alpha, max atom move = 1 3.00148e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1842 | 0.1842 | 0.1842 | 0.0 | 76.98 Neigh | 0.023114 | 0.023114 | 0.023114 | 0.0 | 9.66 Comm | 0.0086901 | 0.0086901 | 0.0086901 | 0.0 | 3.63 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.11 Other | | 0.02295 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 53 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 : 623368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623368 -410.19836 -410.19836 198.2221 -4.5136444 138.01642 461.16351 -410.19836 0 623400 -410.19921 -410.19921 1.4217291 15.670985 11.995129 -23.400927 -410.19921 0 623500 -410.19925 -410.19925 -0.13942151 0.0045240792 -0.48992341 0.067134808 -410.19925 0 623600 -410.19925 -410.19925 -0.32973959 -0.77209448 -1.0621956 0.84507133 -410.19925 0 623700 -410.19925 -410.19925 -0.044249664 0.11724825 0.015345076 -0.26534232 -410.19925 0 623800 -410.19925 -410.19925 0.0049783689 0.009701053 -0.037338351 0.042572404 -410.19925 0 623900 -410.19925 -410.19925 0.0010587535 0.0026492711 0.0012425917 -0.00071560224 -410.19925 0 624000 -410.19925 -410.19925 4.9200796e-06 2.5170141e-05 8.2192249e-05 -9.260215e-05 -410.19925 0 624100 -410.19925 -410.19925 8.2447279e-08 5.3850239e-06 3.705787e-06 -8.843469e-06 -410.19925 0 624200 -410.19925 -410.19925 -1.0396016e-09 -2.2505722e-09 -3.9272603e-09 3.0590278e-09 -410.19925 0 624239 -410.19925 -410.19925 1.0946362e-08 8.478558e-09 1.1933092e-08 1.2427437e-08 -410.19925 0 Loop time of 0.742273 on 1 procs for 871 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 = -410.198358618 -410.199253809 -410.199253809 Force two-norm initial, final = 0.429636 1.67502e-11 Force max component initial, final = 0.394631 1.06342e-11 Final line search alpha, max atom move = 1 1.06342e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62426 | 0.62426 | 0.62426 | 0.0 | 84.10 Neigh | 0.015849 | 0.015849 | 0.015849 | 0.0 | 2.14 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 3.31 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.13 Other | | 0.07651 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 624239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624239 -410.17443 -410.17443 163.48638 51.413279 94.188169 344.8577 -410.17443 0 624300 -410.17489 -410.17489 5.6600276 16.373087 -7.19208 7.7990762 -410.17489 0 624400 -410.17489 -410.17489 0.30124855 1.3305867 -0.69791116 0.27107009 -410.17489 0 624500 -410.17489 -410.17489 0.20205657 0.80064434 -0.11715928 -0.077315347 -410.17489 0 624600 -410.17489 -410.17489 0.023433053 0.095876715 -0.034606342 0.0090287837 -410.17489 0 624641 -410.17489 -410.17489 0.00071809281 0.0012347933 -0.0094477468 0.010367232 -410.17489 0 Loop time of 0.347705 on 1 procs for 402 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 = -410.174428888 -410.174893562 -410.174893562 Force two-norm initial, final = 0.32065 2.96708e-05 Force max component initial, final = 0.295149 8.87284e-06 Final line search alpha, max atom move = 1 8.87284e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28429 | 0.28429 | 0.28429 | 0.0 | 81.76 Neigh | 0.016332 | 0.016332 | 0.016332 | 0.0 | 4.70 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 3.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.12 Other | | 0.03481 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 624641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624641 -410.16227 -410.16227 98.769367 47.764367 45.355902 203.18783 -410.16227 0 624700 -410.1624 -410.1624 9.2691941 17.693058 7.3761438 2.7383809 -410.1624 0 624800 -410.1624 -410.1624 1.3657355 1.8360439 3.0117576 -0.75059503 -410.1624 0 624900 -410.1624 -410.1624 0.92775608 -0.254268 2.4291864 0.60834986 -410.1624 0 625000 -410.1624 -410.1624 0.35099273 0.36062941 0.094474451 0.59787433 -410.1624 0 625052 -410.1624 -410.1624 -0.018618472 -0.061148528 0.011163979 -0.0058708663 -410.1624 0 Loop time of 0.345013 on 1 procs for 411 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 = -410.162265146 -410.162401401 -410.162401401 Force two-norm initial, final = 0.187763 8.76109e-05 Force max component initial, final = 0.173921 5.23439e-05 Final line search alpha, max atom move = 1 5.23439e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28638 | 0.28638 | 0.28638 | 0.0 | 83.00 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 3.05 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.34 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03609 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 625052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625052 -410.16194 -410.16194 19.677295 12.86446 -5.0649163 51.232342 -410.16194 0 625100 -410.16195 -410.16195 -1.1511741 -1.3265871 -1.1046011 -1.0223339 -410.16195 0 625200 -410.16195 -410.16195 -0.25914386 0.10222145 -0.39922165 -0.48043138 -410.16195 0 625300 -410.16195 -410.16195 -0.0001678926 -0.0023754871 -0.00011020517 0.0019820145 -410.16195 0 625400 -410.16195 -410.16195 -0.00019642966 -0.00024078087 0.0005429307 -0.00089143882 -410.16195 0 625500 -410.16195 -410.16195 -5.5297546e-08 2.6393582e-08 3.8203042e-07 -5.7431664e-07 -410.16195 0 625539 -410.16195 -410.16195 1.7029056e-08 2.0958908e-08 9.5661758e-09 2.0562084e-08 -410.16195 0 Loop time of 0.387666 on 1 procs for 487 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 = -410.161937058 -410.161951372 -410.161951372 Force two-norm initial, final = 0.0479553 3.06773e-11 Force max component initial, final = 0.0438563 1.79416e-11 Final line search alpha, max atom move = 1 1.79416e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 85.52 Neigh | 0.0029867 | 0.0029867 | 0.0029867 | 0.0 | 0.77 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 3.29 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.13 Other | | 0.03978 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 625539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625539 -410.17306 -410.17306 -57.144917 -17.961144 -52.717742 -100.75586 -410.17306 0 625600 -410.17319 -410.17319 2.7656974 0.31688668 7.4304579 0.54974762 -410.17319 0 625700 -410.17319 -410.17319 1.4197108 1.1357651 -0.28670207 3.4100695 -410.17319 0 625800 -410.17319 -410.17319 1.2264601 1.0870056 2.5048444 0.087530442 -410.17319 0 625900 -410.17319 -410.17319 -0.11190217 -2.611505 -0.84486051 3.120659 -410.17319 0 626000 -410.17319 -410.17319 -0.00069381435 -0.010162506 9.045988e-05 0.0079906035 -410.17319 0 626100 -410.17319 -410.17319 0.00016591047 0.00029355397 0.00082972972 -0.00062555228 -410.17319 0 626200 -410.17319 -410.17319 -4.4031655e-06 -3.7840535e-06 -4.3995225e-06 -5.0259204e-06 -410.17319 0 626300 -410.17319 -410.17319 -2.9722141e-08 1.3229441e-08 -2.1631177e-08 -8.0764688e-08 -410.17319 0 626324 -410.17319 -410.17319 1.3807602e-09 4.1013158e-09 -1.6295765e-08 1.6336729e-08 -410.17319 0 Loop time of 0.655553 on 1 procs for 785 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 = -410.173060622 -410.173189842 -410.173189842 Force two-norm initial, final = 0.111521 2.23208e-11 Force max component initial, final = 0.0862509 1.39846e-11 Final line search alpha, max atom move = 1 1.39846e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55684 | 0.55684 | 0.55684 | 0.0 | 84.94 Neigh | 0.0064366 | 0.0064366 | 0.0064366 | 0.0 | 0.98 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 3.34 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.13 Other | | 0.06941 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 626324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626324 -410.1949 -410.1949 -115.8502 -9.254205 -94.570483 -243.72591 -410.1949 0 626400 -410.19534 -410.19534 -7.9398601 -6.4214074 -9.0485548 -8.3496182 -410.19534 0 626500 -410.19534 -410.19534 2.6279794 2.5435739 2.1577952 3.182569 -410.19534 0 626600 -410.19534 -410.19534 0.95430296 1.0743218 1.1134687 0.67511841 -410.19534 0 626700 -410.19534 -410.19534 0.39115011 1.2864312 -0.070476289 -0.042504557 -410.19534 0 626800 -410.19534 -410.19534 2.2762862e-05 -0.11279416 0.064088467 0.048773985 -410.19534 0 626900 -410.19534 -410.19534 -0.00029469899 -0.0014560093 -0.00054901069 0.001120923 -410.19534 0 627000 -410.19534 -410.19534 -1.5820695e-06 -1.285944e-06 -2.3351156e-06 -1.1251487e-06 -410.19534 0 627100 -410.19534 -410.19534 9.2143826e-08 1.0147035e-07 8.7519176e-08 8.7441953e-08 -410.19534 0 627122 -410.19534 -410.19534 -1.2070567e-08 -5.0453793e-08 -4.1482744e-09 1.8390365e-08 -410.19534 0 Loop time of 0.687694 on 1 procs for 798 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 = -410.194901576 -410.195339978 -410.195339978 Force two-norm initial, final = 0.241457 4.62792e-11 Force max component initial, final = 0.208629 4.3184e-11 Final line search alpha, max atom move = 1 4.3184e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57194 | 0.57194 | 0.57194 | 0.0 | 83.17 Neigh | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.82 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 3.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.13 Other | | 0.07239 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 627122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627122 -410.22635 -410.22635 -149.15931 51.888756 -130.81563 -368.55104 -410.22635 0 627200 -410.22719 -410.22719 0.15796853 0.52490448 13.031909 -13.082908 -410.22719 0 627300 -410.2272 -410.2272 3.2575744 4.9394518 3.1094863 1.7237852 -410.2272 0 627400 -410.2272 -410.2272 1.3194584 0.93076378 2.5787571 0.44885441 -410.2272 0 627500 -410.2272 -410.2272 -0.17543689 -0.11862729 -0.18052205 -0.22716134 -410.2272 0 627600 -410.2272 -410.2272 -0.0088046595 -0.0049956231 -0.013118634 -0.0082997211 -410.2272 0 627700 -410.2272 -410.2272 -7.28349e-06 -2.0250256e-05 -6.8334563e-06 5.2332419e-06 -410.2272 0 627800 -410.2272 -410.2272 9.206488e-07 -5.2590319e-07 9.841142e-07 2.3037354e-06 -410.2272 0 627889 -410.2272 -410.2272 1.756484e-09 -6.7634475e-10 4.20488e-09 1.7409166e-09 -410.2272 0 Loop time of 0.671967 on 1 procs for 767 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 = -410.226351425 -410.227204579 -410.227204579 Force two-norm initial, final = 0.358717 8.8869e-12 Force max component initial, final = 0.315449 3.59867e-12 Final line search alpha, max atom move = 1 3.59867e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54359 | 0.54359 | 0.54359 | 0.0 | 80.90 Neigh | 0.03576 | 0.03576 | 0.03576 | 0.0 | 5.32 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 3.46 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.13 Other | | 0.06836 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 82 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 : 627889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627889 -410.26574 -410.26574 -165.98797 135.25955 -164.34779 -468.87566 -410.26574 0 627900 -410.26683 -410.26683 -8.0037095 -45.576813 25.812204 -4.24652 -410.26683 0 628000 -410.26701 -410.26701 9.5139629 10.386578 10.845646 7.3096646 -410.26701 0 628100 -410.26702 -410.26702 1.1805124 2.3965019 0.62571823 0.51931716 -410.26702 0 628200 -410.26702 -410.26702 0.50465434 0.37496979 0.4806543 0.65833892 -410.26702 0 628300 -410.26702 -410.26702 -0.17857513 -0.15722506 -0.094615884 -0.28388445 -410.26702 0 628400 -410.26702 -410.26702 -0.036598141 -0.039939605 -0.036637196 -0.033217623 -410.26702 0 628500 -410.26702 -410.26702 -0.0037751856 -0.0034799733 0.0010591742 -0.0089047578 -410.26702 0 628600 -410.26702 -410.26702 -0.0025046201 -0.0034529626 -0.0013550133 -0.0027058844 -410.26702 0 628700 -410.26702 -410.26702 2.5135518e-07 2.7001492e-05 -1.9385029e-05 -6.8623977e-06 -410.26702 0 628787 -410.26702 -410.26702 -3.6033998e-09 -6.9439302e-09 -4.9578811e-09 1.0916117e-09 -410.26702 0 Loop time of 0.739534 on 1 procs for 898 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 = -410.265739086 -410.26702073 -410.26702073 Force two-norm initial, final = 0.463463 1.31717e-11 Force max component initial, final = 0.401268 5.94105e-12 Final line search alpha, max atom move = 1 5.94105e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59099 | 0.59099 | 0.59099 | 0.0 | 79.91 Neigh | 0.050149 | 0.050149 | 0.050149 | 0.0 | 6.78 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 3.56 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.13 Other | | 0.07094 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 628787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628787 -410.31047 -410.31047 -173.53178 209.54725 -196.02299 -534.11961 -410.31047 0 628800 -410.31183 -410.31183 -57.774616 94.797789 -152.58572 -115.53592 -410.31183 0 628900 -410.31207 -410.31207 -1.0324855 0.76390995 -2.1242118 -1.7371546 -410.31207 0 629000 -410.31207 -410.31207 0.31954846 0.069048238 0.40857482 0.48102233 -410.31207 0 629100 -410.31207 -410.31207 -0.025902422 -0.023204409 -0.039732606 -0.014770252 -410.31207 0 629200 -410.31207 -410.31207 -8.573292e-06 4.5185338e-05 -2.5947564e-05 -4.495765e-05 -410.31207 0 629228 -410.31207 -410.31207 2.973161e-07 1.92686e-06 1.3499564e-06 -2.3848681e-06 -410.31207 0 Loop time of 0.37938 on 1 procs for 441 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 = -410.310467888 -410.312073122 -410.312073122 Force two-norm initial, final = 0.541811 3.04211e-09 Force max component initial, final = 0.457038 2.04093e-09 Final line search alpha, max atom move = 1 2.04093e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30115 | 0.30115 | 0.30115 | 0.0 | 79.38 Neigh | 0.026074 | 0.026074 | 0.026074 | 0.0 | 6.87 Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 3.56 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.13 Other | | 0.03803 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 58 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 : 629228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629228 -410.35658 -410.35658 -170.33485 259.6481 -223.38303 -547.2696 -410.35658 0 629300 -410.35822 -410.35822 39.757502 93.00004 30.760431 -4.4879663 -410.35822 0 629400 -410.35824 -410.35824 -1.4519575 -3.0859622 -0.24196815 -1.0279423 -410.35824 0 629500 -410.35824 -410.35824 -1.8603216 -0.83227508 -0.46762678 -4.2810628 -410.35824 0 629600 -410.35825 -410.35825 0.079464535 -0.1193337 0.20122733 0.15649998 -410.35825 0 629700 -410.35825 -410.35825 0.00078622557 0.2926632 0.21110737 -0.5014119 -410.35825 0 629800 -410.35825 -410.35825 -0.0024316412 0.00036614515 -0.0078855071 0.00022443822 -410.35825 0 629900 -410.35825 -410.35825 -1.5939158e-06 2.7552657e-05 -4.9669714e-06 -2.7367433e-05 -410.35825 0 630000 -410.35825 -410.35825 -8.3158809e-07 -8.2855468e-07 -7.4655236e-07 -9.1965724e-07 -410.35825 0 630038 -410.35825 -410.35825 1.0969228e-07 1.0371635e-07 9.1848798e-08 1.3351168e-07 -410.35825 0 Loop time of 0.696758 on 1 procs for 810 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 = -410.356582749 -410.358247532 -410.358247532 Force two-norm initial, final = 0.573854 1.68986e-10 Force max component initial, final = 0.468218 1.14242e-10 Final line search alpha, max atom move = 1 1.14242e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57766 | 0.57766 | 0.57766 | 0.0 | 82.91 Neigh | 0.019226 | 0.019226 | 0.019226 | 0.0 | 2.76 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 3.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.13 Other | | 0.07433 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 630038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630038 -410.39842 -410.39842 -146.42501 287.99307 -241.08926 -486.17884 -410.39842 0 630100 -410.39972 -410.39972 -10.318716 12.235784 -27.720101 -15.471832 -410.39972 0 630200 -410.39975 -410.39975 1.2707692 1.6186435 1.4455089 0.74815514 -410.39975 0 630300 -410.39975 -410.39975 0.0011861194 -0.002704721 0.0024224363 0.0038406427 -410.39975 0 630400 -410.39975 -410.39975 3.8642765e-06 5.6541071e-06 1.9394088e-06 3.9993136e-06 -410.39975 0 630428 -410.39975 -410.39975 -1.8630908e-06 8.3815689e-06 -1.1867018e-05 -2.1038229e-06 -410.39975 0 Loop time of 0.349006 on 1 procs for 390 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 = -410.398419781 -410.39974953 -410.39974953 Force two-norm initial, final = 0.543037 3.78738e-08 Force max component initial, final = 0.415887 1.01515e-08 Final line search alpha, max atom move = 1 1.01515e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28603 | 0.28603 | 0.28603 | 0.0 | 81.96 Neigh | 0.015016 | 0.015016 | 0.015016 | 0.0 | 4.30 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 3.45 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.0354 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 32 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 : 630428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630428 -410.42882 -410.42882 -93.538339 298.35801 -243.87203 -335.101 -410.42882 0 630500 -410.42949 -410.42949 -3.8006776 -3.7838698 -3.6524035 -3.9657596 -410.42949 0 630600 -410.4295 -410.4295 -0.6984678 -1.2322395 -0.0024419998 -0.86072195 -410.4295 0 630700 -410.4295 -410.4295 -0.0023336254 0.040886413 -0.022244419 -0.02564287 -410.4295 0 630730 -410.4295 -410.4295 -0.0042001838 0.0294999 -0.0033679055 -0.038732546 -410.4295 0 Loop time of 0.26264 on 1 procs for 302 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 = -410.428815078 -410.429496955 -410.429496955 Force two-norm initial, final = 0.447144 5.40723e-05 Force max component initial, final = 0.286614 3.31316e-05 Final line search alpha, max atom move = 1 3.31316e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21258 | 0.21258 | 0.21258 | 0.0 | 80.94 Neigh | 0.013661 | 0.013661 | 0.013661 | 0.0 | 5.20 Comm | 0.0092626 | 0.0092626 | 0.0092626 | 0.0 | 3.53 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.12 Other | | 0.02675 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 630730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630730 -410.44024 -410.44024 -12.008002 287.85826 -226.76718 -97.115082 -410.44024 0 630800 -410.44038 -410.44038 2.0016379 3.5565478 -1.2826958 3.7310616 -410.44038 0 630900 -410.44038 -410.44038 1.8244374 3.5253815 1.9076336 0.040297216 -410.44038 0 631000 -410.44038 -410.44038 2.1601054 0.27393758 1.5485847 4.657794 -410.44038 0 631100 -410.44038 -410.44038 -0.11647605 -0.23362296 0.17078897 -0.28659415 -410.44038 0 631200 -410.44038 -410.44038 -0.026644302 -0.063187396 0.02494518 -0.041690689 -410.44038 0 631300 -410.44038 -410.44038 -0.0076607106 -0.0088840921 -0.0019238313 -0.012174209 -410.44038 0 631400 -410.44038 -410.44038 -3.3438708e-05 2.0813438e-06 1.7758954e-06 -0.00010417336 -410.44038 0 631500 -410.44038 -410.44038 1.5059955e-06 6.8691251e-06 -2.8518203e-07 -2.0659567e-06 -410.44038 0 631586 -410.44038 -410.44038 2.0654551e-08 2.5711761e-08 3.5733075e-08 5.1881776e-10 -410.44038 0 Loop time of 0.702854 on 1 procs for 856 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 = -410.440244199 -410.44038081 -410.44038081 Force two-norm initial, final = 0.326207 3.77924e-11 Force max component initial, final = 0.246186 3.05658e-11 Final line search alpha, max atom move = 1 3.05658e-11 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5951 | 0.5951 | 0.5951 | 0.0 | 84.67 Neigh | 0.0080993 | 0.0080993 | 0.0080993 | 0.0 | 1.15 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 3.36 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.13 Other | | 0.07497 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 631586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631586 -410.42697 -410.42697 88.120444 252.75617 -189.74407 201.34923 -410.42697 0 631600 -410.42721 -410.42721 43.0021 50.176156 23.545624 55.284522 -410.42721 0 631700 -410.42724 -410.42724 -7.2199434 -9.3381994 -5.4205973 -6.9010334 -410.42724 0 631800 -410.42724 -410.42724 -2.1572426 -1.9675623 -2.7351634 -1.7690022 -410.42724 0 631900 -410.42724 -410.42724 -1.7812565 -0.57324069 -3.2782373 -1.4922916 -410.42724 0 632000 -410.42725 -410.42725 -0.5514256 0.54200366 -1.1068317 -1.0894487 -410.42725 0 632100 -410.42725 -410.42725 -0.12673341 -0.06380513 -0.19491441 -0.12148069 -410.42725 0 632200 -410.42725 -410.42725 -0.029409315 -0.015780643 -0.040517539 -0.031929764 -410.42725 0 632300 -410.42725 -410.42725 -0.0074135259 -0.0051418533 -0.0063266757 -0.010772049 -410.42725 0 632365 -410.42725 -410.42725 2.28608e-07 -1.9095267e-06 2.3985105e-06 1.9684019e-07 -410.42725 0 Loop time of 0.6182 on 1 procs for 779 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.426974382 -410.427246003 -410.427246003 Force two-norm initial, final = 0.326286 6.5432e-09 Force max component initial, final = 0.216163 2.05178e-09 Final line search alpha, max atom move = 0.5 1.02589e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52524 | 0.52524 | 0.52524 | 0.0 | 84.96 Neigh | 0.0075626 | 0.0075626 | 0.0075626 | 0.0 | 1.22 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 3.30 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.13 Other | | 0.06408 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 16 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 : 632365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632365 -410.38732 -410.38732 189.06924 192.43386 -139.72025 514.49411 -410.38732 0 632400 -410.38862 -410.38862 11.644808 11.16015 12.459128 11.315147 -410.38862 0 632500 -410.38869 -410.38869 0.18915461 0.94792043 0.90381346 -1.2842701 -410.38869 0 632600 -410.38869 -410.38869 0.6891413 0.33138538 0.83453868 0.90149986 -410.38869 0 632700 -410.38869 -410.38869 0.46572739 -0.13757971 0.58678182 0.94798007 -410.38869 0 632800 -410.38869 -410.38869 0.24446525 0.090747981 0.77806018 -0.1354124 -410.38869 0 632900 -410.38869 -410.38869 -0.023315996 -0.038883654 0.014427339 -0.045491671 -410.38869 0 633000 -410.38869 -410.38869 0.049392908 0.034182143 -0.0371301 0.15112668 -410.38869 0 633100 -410.38869 -410.38869 -0.00051825474 -0.0016451904 -0.011994728 0.012085154 -410.38869 0 633143 -410.38869 -410.38869 0.0099556057 0.010352403 0.01305157 0.0064628447 -410.38869 0 Loop time of 0.641586 on 1 procs for 778 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 = -410.387315835 -410.388688298 -410.388688298 Force two-norm initial, final = 0.507119 1.52979e-05 Force max component initial, final = 0.440037 1.1166e-05 Final line search alpha, max atom move = 1 1.1166e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53091 | 0.53091 | 0.53091 | 0.0 | 82.75 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.20 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 3.40 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.17 Other | | 0.06708 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 633143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633143 -410.32432 -410.32432 273.09733 113.25382 -86.5566 792.59476 -410.32432 0 633200 -410.32738 -410.32738 10.699158 12.835662 9.502416 9.7593961 -410.32738 0 633300 -410.32745 -410.32745 0.044130055 2.8824151 -0.2739345 -2.4760904 -410.32745 0 633400 -410.32745 -410.32745 0.45205379 0.33919382 0.4279261 0.58904146 -410.32745 0 633500 -410.32745 -410.32745 0.019975614 -0.12381216 0.16543284 0.018306156 -410.32745 0 633600 -410.32745 -410.32745 -0.00016652136 -0.00053581054 0.0020543567 -0.0020181102 -410.32745 0 633700 -410.32745 -410.32745 -3.3940732e-06 0.00010432796 1.4508395e-05 -0.00012901858 -410.32745 0 633776 -410.32745 -410.32745 -5.7594847e-07 -6.7649518e-07 -4.9262814e-07 -5.5872209e-07 -410.32745 0 Loop time of 0.499669 on 1 procs for 633 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 = -410.324321746 -410.327447081 -410.327447081 Force two-norm initial, final = 0.726488 9.41987e-10 Force max component initial, final = 0.677991 5.78837e-10 Final line search alpha, max atom move = 1 5.78837e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 82.37 Neigh | 0.019118 | 0.019118 | 0.019118 | 0.0 | 3.83 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.05053 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 42 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 : 633776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633776 -410.24434 -410.24434 328.20241 25.620692 -40.40947 999.39602 -410.24434 0 633800 -410.24885 -410.24885 37.782491 -9.3619543 75.866679 46.842748 -410.24885 0 633900 -410.24918 -410.24918 -2.302095 -4.0236319 -0.049846709 -2.8328063 -410.24918 0 634000 -410.24918 -410.24918 -3.1160545 -1.2014968 -3.5923739 -4.5542927 -410.24918 0 634100 -410.24919 -410.24919 -1.1264086 -3.8885862 0.6348923 -0.12553198 -410.24919 0 634200 -410.24919 -410.24919 -0.021378816 -0.047124261 -0.038799967 0.021787781 -410.24919 0 634258 -410.24919 -410.24919 -0.07998189 -0.070994405 0.00013178077 -0.16908304 -410.24919 0 Loop time of 0.461678 on 1 procs for 482 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 = -410.244344585 -410.24918692 -410.24918692 Force two-norm initial, final = 0.904863 0.000165008 Force max component initial, final = 0.85507 0.000144638 Final line search alpha, max atom move = 1 0.000144638 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36575 | 0.36575 | 0.36575 | 0.0 | 79.22 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 5.48 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 3.21 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.12 Other | | 0.05516 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 634258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634258 -410.15465 -410.15465 351.52937 -60.302949 -9.6662372 1124.5573 -410.15465 0 634300 -410.16031 -410.16031 -8.64408 4.1812803 -20.963236 -9.1502842 -410.16031 0 634400 -410.16062 -410.16062 -2.2036457 -5.8001744 -1.9480272 1.1372643 -410.16062 0 634500 -410.16063 -410.16063 -1.4268854 1.3205408 -3.7199134 -1.8812837 -410.16063 0 634600 -410.16063 -410.16063 -0.69303408 -0.8897493 0.23829668 -1.4276496 -410.16063 0 634700 -410.16063 -410.16063 -0.0039685379 0.049157637 -0.049655829 -0.011407422 -410.16063 0 634800 -410.16063 -410.16063 -0.00027593049 -0.00046754084 0.0002160159 -0.00057626654 -410.16063 0 634900 -410.16063 -410.16063 4.908995e-05 0.00013063784 -1.2411556e-05 2.9043566e-05 -410.16063 0 635000 -410.16063 -410.16063 -1.3858806e-07 1.3428128e-06 -2.410201e-06 6.5162407e-07 -410.16063 0 635020 -410.16063 -410.16063 -2.051622e-06 -2.2740442e-06 -1.7433153e-06 -2.1375064e-06 -410.16063 0 Loop time of 0.80793 on 1 procs for 762 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154651924 -410.160629978 -410.160629978 Force two-norm initial, final = 1.01888 3.16655e-09 Force max component initial, final = 0.962397 1.94706e-09 Final line search alpha, max atom move = 1 1.94706e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65058 | 0.65058 | 0.65058 | 0.0 | 80.52 Neigh | 0.030575 | 0.030575 | 0.030575 | 0.0 | 3.78 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 2.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.11 Other | | 0.1031 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 635020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635020 -410.06177 -410.06177 350.87618 -132.93374 3.0850074 1182.4773 -410.06177 0 635100 -410.06813 -410.06813 -31.440568 -36.997393 -23.004889 -34.319423 -410.06813 0 635200 -410.06817 -410.06817 -0.72252333 1.2505413 -0.24161272 -3.1764986 -410.06817 0 635300 -410.06817 -410.06817 -0.1276795 0.10716648 -0.21146477 -0.27874022 -410.06817 0 635400 -410.06817 -410.06817 -0.042106937 -0.028291833 -0.048888426 -0.049140553 -410.06817 0 635485 -410.06817 -410.06817 0.00068093162 -0.00018659737 -0.0017957426 0.0040251348 -410.06817 0 Loop time of 0.488192 on 1 procs for 465 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 = -410.061772549 -410.068168259 -410.068168259 Force two-norm initial, final = 1.07493 6.39395e-06 Force max component initial, final = 1.01224 3.44495e-06 Final line search alpha, max atom move = 1 3.44495e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37602 | 0.37602 | 0.37602 | 0.0 | 77.02 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 8.01 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 5.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.0472 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 635485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635485 -409.97112 -409.97112 339.51401 -176.49596 6.3301681 1188.7078 -409.97112 0 635500 -409.97658 -409.97658 -78.298492 -220.28993 11.808954 -26.414503 -409.97658 0 635600 -409.97732 -409.97732 -4.2733742 -2.7437124 -9.2394801 -0.83693017 -409.97732 0 635700 -409.97733 -409.97733 -1.2354026 -2.7016649 0.46954769 -1.4740905 -409.97733 0 635800 -409.97733 -409.97733 -0.66275532 -0.10915474 -0.29336834 -1.5857429 -409.97733 0 635900 -409.97733 -409.97733 -0.0074227458 0.00019380602 0.018968958 -0.041431001 -409.97733 0 636000 -409.97733 -409.97733 -0.014008227 -0.0179873 -0.019043824 -0.0049935561 -409.97733 0 636100 -409.97733 -409.97733 -2.1742215e-05 -7.0178159e-05 -0.00013865982 0.00014361133 -409.97733 0 636176 -409.97733 -409.97733 -1.9640569e-07 1.3353335e-06 -2.0090978e-06 8.4547155e-08 -409.97733 0 Loop time of 0.61134 on 1 procs for 691 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 = -409.971115368 -409.977326187 -409.977326187 Force two-norm initial, final = 1.08276 2.75661e-09 Force max component initial, final = 1.01786 1.72076e-09 Final line search alpha, max atom move = 1 1.72076e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49346 | 0.49346 | 0.49346 | 0.0 | 80.72 Neigh | 0.02611 | 0.02611 | 0.02611 | 0.0 | 4.27 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 3.29 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.07078 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 57 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 : 636176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636176 -409.95313 -409.95313 106.91944 38.358883 -71.588693 353.98813 -409.95313 0 636200 -409.95356 -409.95356 -35.235667 -62.842735 52.645731 -95.509997 -409.95356 0 636300 -409.9536 -409.9536 1.5973124 3.2768131 0.93307593 0.58204808 -409.9536 0 636400 -409.9536 -409.9536 0.72700568 2.2059346 -0.38756402 0.36264649 -409.9536 0 636500 -409.9536 -409.9536 0.052553952 -0.057659014 0.19691172 0.018409148 -409.9536 0 636600 -409.9536 -409.9536 -0.099690811 -0.076523312 -0.12581398 -0.096735141 -409.9536 0 636700 -409.9536 -409.9536 -0.024020456 -0.036935448 -0.020824315 -0.014301605 -409.9536 0 636800 -409.9536 -409.9536 -0.00072276132 0.0021771349 -0.0043461598 7.4083712e-07 -409.9536 0 636886 -409.9536 -409.9536 0.00030950846 0.00062888616 0.00062872761 -0.00032908837 -409.9536 0 Loop time of 0.589809 on 1 procs for 710 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 = -409.953131637 -409.953598643 -409.953598643 Force two-norm initial, final = 0.322281 8.19074e-07 Force max component initial, final = 0.303196 5.38698e-07 Final line search alpha, max atom move = 1 5.38698e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4955 | 0.4955 | 0.4955 | 0.0 | 84.01 Neigh | 0.012336 | 0.012336 | 0.012336 | 0.0 | 2.09 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 3.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.06149 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 636886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636886 -409.86254 -409.86254 342.85726 -161.83905 10.925092 1179.4857 -409.86254 0 636900 -409.86761 -409.86761 221.82447 44.807898 329.72878 290.93673 -409.86761 0 637000 -409.86836 -409.86836 -11.631148 -14.594796 -21.612864 1.3142163 -409.86836 0 637100 -409.86837 -409.86837 -0.33905063 -0.27503393 -0.46063021 -0.28148774 -409.86837 0 637200 -409.86837 -409.86837 0.046914011 -0.066478512 0.079423101 0.12779744 -409.86837 0 637300 -409.86837 -409.86837 5.0702048e-05 0.00083955476 -0.00034714156 -0.00034030705 -409.86837 0 637400 -409.86837 -409.86837 5.9600196e-08 4.0291807e-07 5.8646016e-08 -2.827635e-07 -409.86837 0 637427 -409.86837 -409.86837 -1.3184502e-08 5.2447189e-07 -4.1832356e-07 -1.4570184e-07 -409.86837 0 Loop time of 0.491864 on 1 procs for 541 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 = -409.86253812 -409.868372601 -409.868372601 Force two-norm initial, final = 1.06962 6.13168e-10 Force max component initial, final = 1.01034 4.49483e-10 Final line search alpha, max atom move = 1 4.49483e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38738 | 0.38738 | 0.38738 | 0.0 | 78.76 Neigh | 0.036793 | 0.036793 | 0.036793 | 0.0 | 7.48 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 3.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04972 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 78 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 : 637427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637427 -409.78865 -409.78865 312.95593 -149.67015 14.930407 1073.6075 -409.78865 0 637500 -409.79329 -409.79329 4.7226858 5.0667363 7.4540932 1.6472278 -409.79329 0 637600 -409.79338 -409.79338 0.22195645 -0.64688407 1.3416729 -0.028919435 -409.79338 0 637700 -409.79338 -409.79338 -0.068204116 -0.13437641 -0.42694391 0.35670797 -409.79338 0 637800 -409.79338 -409.79338 0.0026422492 0.048829602 -0.038001768 -0.0029010863 -409.79338 0 637900 -409.79338 -409.79338 1.7575705e-05 -9.7270091e-06 -4.6608038e-05 0.00010906216 -409.79338 0 637965 -409.79338 -409.79338 -1.2004159e-05 -1.7189709e-05 -2.0499213e-05 1.6764464e-06 -409.79338 0 Loop time of 0.442333 on 1 procs for 538 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 = -409.788654643 -409.793376113 -409.793376113 Force two-norm initial, final = 0.972255 2.30604e-08 Force max component initial, final = 0.919923 1.75693e-08 Final line search alpha, max atom move = 1 1.75693e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36065 | 0.36065 | 0.36065 | 0.0 | 81.53 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 5.18 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.42 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.12 Other | | 0.04301 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 637965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637965 -409.72661 -409.72661 270.97979 -128.53472 14.447235 927.02684 -409.72661 0 638000 -409.72993 -409.72993 10.90013 -1.3625964 14.273543 19.789445 -409.72993 0 638100 -409.73008 -409.73008 5.9726332 9.2462674 -7.4785832 16.150216 -409.73008 0 638200 -409.73009 -409.73009 -1.2113382 -5.3216094 -0.63593158 2.3235265 -409.73009 0 638300 -409.73009 -409.73009 -0.7383791 0.035590846 0.73413146 -2.9848596 -409.73009 0 638400 -409.73009 -409.73009 -0.076897923 0.06333089 -0.23239237 -0.061632292 -409.73009 0 638500 -409.73009 -409.73009 -0.0014217446 -0.0012364066 -0.0013567923 -0.0016720348 -409.73009 0 638600 -409.73009 -409.73009 -4.1520115e-05 -4.7645424e-05 -2.5057263e-05 -5.1857658e-05 -409.73009 0 638700 -409.73009 -409.73009 -6.3264739e-09 -2.8553115e-07 2.6442797e-07 2.1237522e-09 -409.73009 0 638776 -409.73009 -409.73009 9.7405645e-08 8.3917943e-08 1.1757281e-07 9.0726178e-08 -409.73009 0 Loop time of 0.698069 on 1 procs for 811 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 = -409.726607766 -409.730088355 -409.730088355 Force two-norm initial, final = 0.838693 1.50767e-10 Force max component initial, final = 0.794551 1.00794e-10 Final line search alpha, max atom move = 1 1.00794e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56046 | 0.56046 | 0.56046 | 0.0 | 80.29 Neigh | 0.043944 | 0.043944 | 0.043944 | 0.0 | 6.30 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.48 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.06837 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 638776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638776 -409.67631 -409.67631 221.77649 -99.920763 7.6290183 757.62122 -409.67631 0 638800 -409.67842 -409.67842 -31.560479 78.826316 -152.7183 -20.789451 -409.67842 0 638900 -409.67863 -409.67863 -0.44456601 -0.43415572 -1.4183876 0.51884531 -409.67863 0 639000 -409.67863 -409.67863 0.56991676 0.51922805 -0.030547093 1.2210693 -409.67863 0 639100 -409.67863 -409.67863 0.47204944 0.46339302 1.1425019 -0.18974659 -409.67863 0 639200 -409.67863 -409.67863 -0.088426936 -0.016945177 -0.0021934207 -0.24614221 -409.67863 0 639300 -409.67863 -409.67863 -0.068552988 -0.068735669 -0.044578121 -0.092345172 -409.67863 0 639400 -409.67863 -409.67863 -0.023615517 -0.047944279 -0.00063250686 -0.022269766 -409.67863 0 639475 -409.67863 -409.67863 0.050290047 0.026203902 0.05913079 0.065535448 -409.67863 0 Loop time of 0.613806 on 1 procs for 699 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 = -409.676313195 -409.678634175 -409.678634175 Force two-norm initial, final = 0.684619 8.42911e-05 Force max component initial, final = 0.649517 5.61797e-05 Final line search alpha, max atom move = 1 5.61797e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50396 | 0.50396 | 0.50396 | 0.0 | 82.10 Neigh | 0.024571 | 0.024571 | 0.024571 | 0.0 | 4.00 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 4.46 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.05704 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 639475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639475 -409.63731 -409.63731 174.31783 -59.396169 0.48742588 581.86225 -409.63731 0 639500 -409.63858 -409.63858 1.7460809 8.051686 0.68234317 -3.4957865 -409.63858 0 639600 -409.63869 -409.63869 0.82586013 1.321052 0.5905505 0.56597793 -409.63869 0 639700 -409.63869 -409.63869 0.6217317 0.39741466 0.6905905 0.77718995 -409.63869 0 639800 -409.63869 -409.63869 0.83071713 0.2763272 1.5916589 0.62416531 -409.63869 0 639900 -409.63869 -409.63869 0.1993962 0.2418319 -0.040822158 0.39717885 -409.63869 0 640000 -409.63869 -409.63869 0.0078432402 0.0073323639 0.0082387235 0.0079586331 -409.63869 0 640100 -409.63869 -409.63869 0.0016674903 0.0013436544 0.0037220816 -6.3265116e-05 -409.63869 0 640200 -409.63869 -409.63869 3.2707021e-07 5.2105122e-06 3.7335107e-06 -7.9628123e-06 -409.63869 0 640274 -409.63869 -409.63869 -3.0247222e-08 -1.668377e-07 -7.3810549e-08 1.4990658e-07 -409.63869 0 Loop time of 0.675416 on 1 procs for 799 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 = -409.637309829 -409.638687975 -409.638687975 Force two-norm initial, final = 0.52419 2.21454e-10 Force max component initial, final = 0.498941 1.43093e-10 Final line search alpha, max atom move = 1 1.43093e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55639 | 0.55639 | 0.55639 | 0.0 | 82.38 Neigh | 0.027239 | 0.027239 | 0.027239 | 0.0 | 4.03 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 3.39 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.13 Other | | 0.06789 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 640274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640274 -409.6097 -409.6097 127.37138 -19.191809 -3.166604 404.47254 -409.6097 0 640300 -409.61032 -409.61032 -7.81823 -12.86526 -13.337349 2.7479186 -409.61032 0 640400 -409.61038 -409.61038 -0.17722764 0.16209114 -0.51727746 -0.1764966 -409.61038 0 640500 -409.61038 -409.61038 0.044037096 -0.065522093 0.045977388 0.15165599 -409.61038 0 640600 -409.61038 -409.61038 0.0011827773 0.0065663755 -0.0023718218 -0.0006462217 -409.61038 0 640700 -409.61038 -409.61038 -2.1711061e-08 2.3628168e-06 3.7394157e-06 -6.1673656e-06 -409.61038 0 640701 -409.61038 -409.61038 -2.1711061e-08 2.3628168e-06 3.7394157e-06 -6.1673656e-06 -409.61038 0 Loop time of 0.384033 on 1 procs for 427 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.609700936 -409.610378526 -409.610378526 Force two-norm initial, final = 0.363245 9.4389e-09 Force max component initial, final = 0.346888 5.28917e-09 Final line search alpha, max atom move = 0.5 2.64458e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30699 | 0.30699 | 0.30699 | 0.0 | 79.94 Neigh | 0.025003 | 0.025003 | 0.025003 | 0.0 | 6.51 Comm | 0.013329 | 0.013329 | 0.013329 | 0.0 | 3.47 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03816 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 640701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640701 -409.5943 -409.5943 74.824073 4.3181851 -5.4036944 225.55773 -409.5943 0 640800 -409.59452 -409.59452 2.2879373 3.6127602 3.68067 -0.42961815 -409.59452 0 640900 -409.59452 -409.59452 -0.98490641 -0.25960751 -1.8018244 -0.89328731 -409.59452 0 641000 -409.59452 -409.59452 -0.0061233012 0.033624667 -0.02760816 -0.02438641 -409.59452 0 641100 -409.59452 -409.59452 -0.10536455 -0.11952226 -0.060878073 -0.13569331 -409.59452 0 641160 -409.59452 -409.59452 -7.9375884e-05 0.0013619517 0.0010038559 -0.0026039353 -409.59452 0 Loop time of 0.374747 on 1 procs for 459 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 = -409.594298699 -409.594516835 -409.594516835 Force two-norm initial, final = 0.202665 2.87409e-06 Force max component initial, final = 0.193468 2.23346e-06 Final line search alpha, max atom move = 1 2.23346e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31136 | 0.31136 | 0.31136 | 0.0 | 83.09 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 3.53 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.37 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.13 Other | | 0.03696 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 641160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641160 -409.59197 -409.59197 17.841398 14.569851 -8.7360356 47.690379 -409.59197 0 641200 -409.59198 -409.59198 1.5901617 2.7166554 0.33894679 1.7148828 -409.59198 0 641300 -409.59198 -409.59198 2.0061055 1.7408101 2.6411133 1.6363931 -409.59198 0 641400 -409.59198 -409.59198 -0.00090526284 -0.011023215 0.0031387106 0.005168716 -409.59198 0 641500 -409.59198 -409.59198 0.00026351719 0.0019855196 -0.00014394333 -0.0010510247 -409.59198 0 641600 -409.59198 -409.59198 -1.8237613e-08 -1.7460815e-08 -3.8827566e-08 1.5755423e-09 -409.59198 0 641658 -409.59198 -409.59198 -2.040884e-08 -2.1229414e-08 -2.3843811e-08 -1.6153297e-08 -409.59198 0 Loop time of 0.41585 on 1 procs for 498 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 = -409.591967142 -409.591984981 -409.591984981 Force two-norm initial, final = 0.0466692 3.27442e-11 Force max component initial, final = 0.0409085 2.04536e-11 Final line search alpha, max atom move = 1 2.04536e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35394 | 0.35394 | 0.35394 | 0.0 | 85.11 Neigh | 0.0037818 | 0.0037818 | 0.0037818 | 0.0 | 0.91 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 3.30 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.12 Other | | 0.04381 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 641658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641658 -409.60274 -409.60274 -39.887581 18.958539 -12.003779 -126.6175 -409.60274 0 641700 -409.60283 -409.60283 2.5956358 -8.7541962 6.3556546 10.185449 -409.60283 0 641800 -409.60283 -409.60283 1.5233579 2.2350496 1.1809963 1.1540279 -409.60283 0 641900 -409.60283 -409.60283 0.0096519123 0.014829347 0.067647488 -0.053521098 -409.60283 0 642000 -409.60283 -409.60283 0.011965115 0.011862282 -0.015862174 0.039895236 -409.60283 0 642100 -409.60283 -409.60283 0.0045351482 0.0047146614 0.0059573885 0.0029333948 -409.60283 0 642200 -409.60283 -409.60283 9.5174475e-06 1.0660743e-05 9.1211135e-06 8.7704856e-06 -409.60283 0 642300 -409.60283 -409.60283 1.1780198e-07 1.7203744e-07 1.0172111e-07 7.9647381e-08 -409.60283 0 642400 -409.60283 -409.60283 -2.2444517e-08 -8.724437e-08 -1.9462754e-08 3.9373573e-08 -409.60283 0 642434 -409.60283 -409.60283 -1.7467839e-08 -5.4694605e-08 -2.975006e-08 3.2041148e-08 -409.60283 0 Loop time of 0.610031 on 1 procs for 776 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 = -409.602743652 -409.602827979 -409.602827979 Force two-norm initial, final = 0.116639 6.02827e-11 Force max component initial, final = 0.108613 4.69149e-11 Final line search alpha, max atom move = 1 4.69149e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5204 | 0.5204 | 0.5204 | 0.0 | 85.31 Neigh | 0.0065775 | 0.0065775 | 0.0065775 | 0.0 | 1.08 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 3.26 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.13 Other | | 0.06221 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 642434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642434 -409.62568 -409.62568 -94.205097 27.079293 -12.489604 -297.20498 -409.62568 0 642500 -409.62608 -409.62608 -1.1826708 -1.6196582 -1.0755898 -0.85276447 -409.62608 0 642600 -409.62608 -409.62608 0.6498028 0.81996336 0.38035042 0.74909463 -409.62608 0 642700 -409.62608 -409.62608 0.1332011 0.010505874 0.48895886 -0.099861433 -409.62608 0 642800 -409.62608 -409.62608 -0.037476348 0.19529288 -0.23421544 -0.073506487 -409.62608 0 642900 -409.62608 -409.62608 -0.026831741 -0.039690302 -0.045120848 0.0043159265 -409.62608 0 643000 -409.62608 -409.62608 -0.00054757498 -0.0050168183 0.0080199867 -0.0046458933 -409.62608 0 643100 -409.62608 -409.62608 0.00058141411 0.00071168361 0.00025428388 0.00077827485 -409.62608 0 643200 -409.62608 -409.62608 -9.4935108e-07 -1.1449074e-06 -1.1177953e-06 -5.8535047e-07 -409.62608 0 643270 -409.62608 -409.62608 -5.0052351e-08 -7.7388289e-08 -5.6530397e-08 -1.6238368e-08 -409.62608 0 Loop time of 0.738117 on 1 procs for 836 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 = -409.625678899 -409.626084927 -409.626084927 Force two-norm initial, final = 0.268928 8.60558e-11 Force max component initial, final = 0.254935 6.6374e-11 Final line search alpha, max atom move = 1 6.6374e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61743 | 0.61743 | 0.61743 | 0.0 | 83.65 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.46 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.13 Other | | 0.07727 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 643270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643270 -409.65969 -409.65969 -143.26656 49.941318 -11.984957 -467.75604 -409.65969 0 643300 -409.6606 -409.6606 91.436741 105.55025 88.194397 80.565578 -409.6606 0 643400 -409.66066 -409.66066 -1.0572998 -1.587581 0.52022501 -2.1045435 -409.66066 0 643499 -409.66066 -409.66066 0.010369601 0.057739253 -0.0082281166 -0.018402333 -409.66066 0 Loop time of 0.202071 on 1 procs for 229 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 = -409.659691734 -409.66066401 -409.66066401 Force two-norm initial, final = 0.422245 9.31024e-05 Force max component initial, final = 0.401193 4.95135e-05 Final line search alpha, max atom move = 1 4.95135e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15852 | 0.15852 | 0.15852 | 0.0 | 78.45 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 8.83 Comm | 0.0071673 | 0.0071673 | 0.0071673 | 0.0 | 3.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.11 Other | | 0.01829 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 643499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643499 -409.70454 -409.70454 -192.8966 80.381479 -14.592526 -644.47874 -409.70454 0 643500 -409.70463 -409.70463 183.44222 263.93468 220.37128 66.020696 -409.70463 0 643600 -409.70633 -409.70633 -30.77269 -34.857796 -36.220988 -21.239286 -409.70633 0 643700 -409.70634 -409.70634 -0.074468735 -0.068198502 0.00012662919 -0.15533433 -409.70634 0 643800 -409.70634 -409.70634 0.00030855002 -0.025974973 0.034375716 -0.0074750929 -409.70634 0 643900 -409.70634 -409.70634 8.8192943e-05 0.00031502269 -0.00012676925 7.6325397e-05 -409.70634 0 643975 -409.70634 -409.70634 -3.4680552e-07 -8.2124533e-07 3.4899238e-07 -5.681636e-07 -409.70634 0 Loop time of 0.41681 on 1 procs for 476 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 = -409.704535419 -409.706343241 -409.706343241 Force two-norm initial, final = 0.581152 1.4876e-09 Force max component initial, final = 0.552691 7.04091e-10 Final line search alpha, max atom move = 1 7.04091e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33807 | 0.33807 | 0.33807 | 0.0 | 81.11 Neigh | 0.021621 | 0.021621 | 0.021621 | 0.0 | 5.19 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.44 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.04221 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 643975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643975 -409.76099 -409.76099 -248.63383 99.425457 -20.991461 -824.3355 -409.76099 0 644000 -409.7637 -409.7637 -87.615137 -171.0409 -70.109049 -21.69546 -409.7637 0 644100 -409.76392 -409.76392 20.222396 -4.2287701 33.313079 31.582879 -409.76392 0 644200 -409.76392 -409.76392 -0.25634415 -0.086675604 -0.82711855 0.14476171 -409.76392 0 644300 -409.76392 -409.76392 -0.080929816 -0.023493679 -0.13881755 -0.080478218 -409.76392 0 644340 -409.76392 -409.76392 -0.09703141 -0.067265488 -0.12620903 -0.09761971 -409.76392 0 Loop time of 0.332999 on 1 procs for 365 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 = -409.760993539 -409.763924936 -409.763924936 Force two-norm initial, final = 0.741557 0.000148696 Force max component initial, final = 0.706797 0.000108188 Final line search alpha, max atom move = 1 0.000108188 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26491 | 0.26491 | 0.26491 | 0.0 | 79.55 Neigh | 0.024119 | 0.024119 | 0.024119 | 0.0 | 7.24 Comm | 0.01139 | 0.01139 | 0.01139 | 0.0 | 3.42 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.12 Other | | 0.03209 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 644340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644340 -409.83011 -409.83011 -301.32986 108.60969 -25.995423 -986.60385 -409.83011 0 644400 -409.83423 -409.83423 -40.198407 -42.915216 -23.790646 -53.889358 -409.83423 0 644500 -409.83433 -409.83433 -1.2728393 -1.7654443 -0.57026224 -1.4828114 -409.83433 0 644600 -409.83433 -409.83433 -1.0974833 -0.72823295 -1.229959 -1.3342579 -409.83433 0 644700 -409.83434 -409.83434 6.2772242 3.6508725 8.943498 6.237302 -409.83434 0 644800 -409.83434 -409.83434 0.010263571 0.014078215 0.047270423 -0.030557924 -409.83434 0 644900 -409.83434 -409.83434 2.1760816e-05 3.1917298e-05 2.7126146e-05 6.2390026e-06 -409.83434 0 645000 -409.83434 -409.83434 -3.8642161e-07 -2.9137606e-07 -4.4369612e-07 -4.2419265e-07 -409.83434 0 645100 -409.83434 -409.83434 8.0919625e-09 5.3026288e-09 9.232203e-09 9.7410559e-09 -409.83434 0 645134 -409.83434 -409.83434 2.3903752e-08 2.1832499e-08 5.0995411e-09 4.4779215e-08 -409.83434 0 Loop time of 0.678195 on 1 procs for 794 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 = -409.830108342 -409.834335148 -409.834335148 Force two-norm initial, final = 0.886014 4.31053e-11 Force max component initial, final = 0.845716 3.83895e-11 Final line search alpha, max atom move = 1 3.83895e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54731 | 0.54731 | 0.54731 | 0.0 | 80.70 Neigh | 0.042961 | 0.042961 | 0.042961 | 0.0 | 6.33 Comm | 0.0232 | 0.0232 | 0.0232 | 0.0 | 3.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06374 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 645134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645134 -409.91186 -409.91186 -337.78425 117.39402 -24.675491 -1106.0713 -409.91186 0 645200 -409.91721 -409.91721 32.353667 68.91282 29.167834 -1.0196522 -409.91721 0 645300 -409.91729 -409.91729 -0.39560045 -0.33629904 -0.12856589 -0.72193642 -409.91729 0 645400 -409.91729 -409.91729 -0.32394583 -0.26839192 -0.3537152 -0.34973035 -409.91729 0 645500 -409.91729 -409.91729 -0.13506604 -0.2285073 -0.39643197 0.21974113 -409.91729 0 645600 -409.91729 -409.91729 -0.021142327 0.0062600221 -0.056660387 -0.013026615 -409.91729 0 645700 -409.91729 -409.91729 -0.0021336818 -0.0050657357 0.0017062741 -0.003041584 -409.91729 0 645800 -409.91729 -409.91729 -0.0063520003 -0.010738097 -0.012822384 0.0045044803 -409.91729 0 645900 -409.91729 -409.91729 -1.6803623e-05 -1.32975e-05 -1.9795932e-05 -1.7317436e-05 -409.91729 0 646000 -409.91729 -409.91729 5.7223971e-09 4.3193457e-09 1.1472615e-08 1.3752308e-09 -409.91729 0 646005 -409.91729 -409.91729 2.4784983e-10 1.1727998e-08 -4.6296784e-09 -6.3547696e-09 -409.91729 0 Loop time of 0.752664 on 1 procs for 871 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 = -409.911855903 -409.917293206 -409.917293206 Force two-norm initial, final = 0.993715 1.28622e-11 Force max component initial, final = 0.947839 1.00452e-11 Final line search alpha, max atom move = 1 1.00452e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61655 | 0.61655 | 0.61655 | 0.0 | 81.92 Neigh | 0.035196 | 0.035196 | 0.035196 | 0.0 | 4.68 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 3.33 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.12 Other | | 0.07473 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 646005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646005 -410.00435 -410.00435 -358.5105 118.42123 -20.724454 -1173.2283 -410.00435 0 646100 -410.01065 -410.01065 -11.190981 -61.095367 10.794501 16.727923 -410.01065 0 646200 -410.0107 -410.0107 -2.4605608 -1.895032 -2.3615538 -3.1250966 -410.0107 0 646300 -410.01071 -410.01071 0.3552541 0.40910464 0.17184151 0.48481615 -410.01071 0 646400 -410.01071 -410.01071 0.017461406 0.018432756 0.012284512 0.021666949 -410.01071 0 646500 -410.01071 -410.01071 0.023879645 0.01021864 0.023177243 0.038243053 -410.01071 0 646600 -410.01071 -410.01071 9.8758733e-05 0.00036856313 0.00022379232 -0.00029607926 -410.01071 0 646616 -410.01071 -410.01071 0.00080412335 -0.0032949521 0.0021976575 0.0035096646 -410.01071 0 Loop time of 0.551034 on 1 procs for 611 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 = -410.004351874 -410.010706018 -410.010706018 Force two-norm initial, final = 1.05567 4.58639e-06 Force max component initial, final = 1.00506 3.00715e-06 Final line search alpha, max atom move = 1 3.00715e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44026 | 0.44026 | 0.44026 | 0.0 | 79.90 Neigh | 0.037427 | 0.037427 | 0.037427 | 0.0 | 6.79 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.47 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05341 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 84 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 : 646616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646616 -410.1041 -410.1041 -370.66031 95.65404 -16.70935 -1190.9256 -410.1041 0 646700 -410.11084 -410.11084 37.786526 63.523745 28.731886 21.103949 -410.11084 0 646800 -410.11095 -410.11095 4.5376541 3.1837751 11.530377 -1.1011896 -410.11095 0 646900 -410.11095 -410.11095 1.735154 3.8452901 1.1565161 0.2036559 -410.11095 0 647000 -410.11096 -410.11096 0.53521492 0.37310484 0.73750691 0.49503302 -410.11096 0 647100 -410.11096 -410.11096 0.032558298 0.013991698 0.051468919 0.032214277 -410.11096 0 647200 -410.11096 -410.11096 0.0027438079 1.334911e-05 0.0024480788 0.0057699958 -410.11096 0 647300 -410.11096 -410.11096 4.2149123e-05 5.7399564e-05 5.3291132e-05 1.5756673e-05 -410.11096 0 647400 -410.11096 -410.11096 2.1931572e-09 1.3133792e-08 -1.0997759e-08 4.4434382e-09 -410.11096 0 647496 -410.11096 -410.11096 7.887701e-10 5.4043185e-10 4.112651e-10 1.4146134e-09 -410.11096 0 Loop time of 0.778159 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 = -410.104097562 -410.110955553 -410.110955553 Force two-norm initial, final = 1.07268 2.58563e-12 Force max component initial, final = 1.01988 1.21168e-12 Final line search alpha, max atom move = 1 1.21168e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63296 | 0.63296 | 0.63296 | 0.0 | 81.34 Neigh | 0.041089 | 0.041089 | 0.041089 | 0.0 | 5.28 Comm | 0.026546 | 0.026546 | 0.026546 | 0.0 | 3.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.12 Other | | 0.07642 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 90 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 : 647496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647496 -410.20624 -410.20624 -368.72059 54.38262 -4.2460023 -1156.2984 -410.20624 0 647500 -410.20985 -410.20985 -1272.5855 -1957.4547 -1402.6022 -457.69965 -410.20985 0 647600 -410.21299 -410.21299 -2.2924255 1.7275971 -2.3965483 -6.2083252 -410.21299 0 647700 -410.21301 -410.21301 1.4493908 4.9026257 -1.4777884 0.92333513 -410.21301 0 647800 -410.21301 -410.21301 -0.029164331 1.0000576 -0.75426474 -0.33328586 -410.21301 0 647900 -410.21301 -410.21301 -0.38869017 -0.44640127 -0.34970678 -0.36996246 -410.21301 0 648000 -410.21301 -410.21301 -0.0027217061 -0.007243313 -0.00010959138 -0.00081221389 -410.21301 0 648100 -410.21301 -410.21301 -7.8878927e-05 -9.4235901e-05 0.00014742966 -0.00028983054 -410.21301 0 648200 -410.21301 -410.21301 -5.2546936e-07 -1.8477029e-05 2.2757771e-05 -5.8571493e-06 -410.21301 0 648300 -410.21301 -410.21301 -4.1227761e-09 -1.3508317e-08 2.2514375e-09 -1.1114488e-09 -410.21301 0 648319 -410.21301 -410.21301 3.0585032e-09 -1.6238608e-09 1.3522409e-08 -2.7230383e-09 -410.21301 0 Loop time of 0.708692 on 1 procs for 823 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 = -410.206237341 -410.213014757 -410.213014757 Force two-norm initial, final = 1.04231 1.25563e-11 Force max component initial, final = 0.989894 1.15727e-11 Final line search alpha, max atom move = 1 1.15727e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58112 | 0.58112 | 0.58112 | 0.0 | 82.00 Neigh | 0.032381 | 0.032381 | 0.032381 | 0.0 | 4.57 Comm | 0.023786 | 0.023786 | 0.023786 | 0.0 | 3.36 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.12 Other | | 0.07035 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 648319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648319 -410.30437 -410.30437 -343.7555 5.1191755 25.588729 -1061.9744 -410.30437 0 648400 -410.31027 -410.31027 10.819447 3.4178821 26.38364 2.6568181 -410.31027 0 648500 -410.31033 -410.31033 1.1043063 0.78231689 1.5361483 0.99445357 -410.31033 0 648600 -410.31034 -410.31034 0.24934083 -0.2605213 -0.021359211 1.029903 -410.31034 0 648700 -410.31034 -410.31034 -0.00038441406 -0.00043514061 -0.00021262523 -0.00050547634 -410.31034 0 648800 -410.31034 -410.31034 -4.4139017e-06 -4.2257428e-06 -4.4403268e-06 -4.5756354e-06 -410.31034 0 648860 -410.31034 -410.31034 2.4030523e-08 4.7640948e-09 3.844501e-08 2.8882466e-08 -410.31034 0 Loop time of 0.478746 on 1 procs for 541 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 = -410.304373927 -410.310335902 -410.310335902 Force two-norm initial, final = 0.958856 4.37413e-11 Force max component initial, final = 0.908856 3.28915e-11 Final line search alpha, max atom move = 1 3.28915e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38509 | 0.38509 | 0.38509 | 0.0 | 80.44 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 6.14 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.04715 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 648860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648860 -410.39085 -410.39085 -293.27365 -51.874661 72.697986 -900.64428 -410.39085 0 648900 -410.39514 -410.39514 55.314208 56.237306 27.190306 82.515012 -410.39514 0 649000 -410.39529 -410.39529 -4.3367436 -15.331703 8.4367984 -6.1153261 -410.39529 0 649100 -410.39529 -410.39529 -2.8053992 -3.5798795 -0.023694008 -4.8126241 -410.39529 0 649200 -410.39529 -410.39529 -1.2092066 0.070386167 -2.7321429 -0.9658631 -410.39529 0 649300 -410.39529 -410.39529 -0.023990788 0.14227724 0.23848764 -0.45273724 -410.39529 0 649400 -410.39529 -410.39529 0.0078854576 0.0076516752 0.0062414044 0.0097632932 -410.39529 0 649500 -410.39529 -410.39529 3.5636219e-05 -0.0002978196 -0.0004279143 0.00083264256 -410.39529 0 649600 -410.39529 -410.39529 2.5023151e-07 -2.8376624e-05 -2.3534161e-06 3.1480735e-05 -410.39529 0 649673 -410.39529 -410.39529 1.0414144e-08 5.6860767e-09 -6.3136897e-10 2.6187726e-08 -410.39529 0 Loop time of 0.702465 on 1 procs for 813 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 = -410.390846933 -410.395290172 -410.395290172 Force two-norm initial, final = 0.818198 2.92303e-11 Force max component initial, final = 0.770567 2.241e-11 Final line search alpha, max atom move = 1 2.241e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58575 | 0.58575 | 0.58575 | 0.0 | 83.38 Neigh | 0.023513 | 0.023513 | 0.023513 | 0.0 | 3.35 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 3.26 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.12 Other | | 0.06926 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 649673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649673 -410.45787 -410.45787 -218.7763 -117.0111 131.37422 -670.69202 -410.45787 0 649700 -410.46023 -410.46023 -18.226768 -25.668507 -26.126343 -2.8854526 -410.46023 0 649800 -410.46043 -410.46043 -1.0707656 -4.0512033 0.81073586 0.028170655 -410.46043 0 649900 -410.46043 -410.46043 1.6516031 2.5528267 1.8433622 0.55862039 -410.46043 0 650000 -410.46043 -410.46043 0.16605399 0.24665298 0.052790683 0.19871829 -410.46043 0 650100 -410.46043 -410.46043 -0.0021255833 0.0074383002 -0.013015082 -0.00079996814 -410.46043 0 650103 -410.46043 -410.46043 0.010106352 0.0069459019 0.0057948301 0.017578323 -410.46043 0 Loop time of 0.369146 on 1 procs for 430 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 = -410.457874925 -410.460434779 -410.460434779 Force two-norm initial, final = 0.626509 1.69644e-05 Force max component initial, final = 0.57369 1.50384e-05 Final line search alpha, max atom move = 1 1.50384e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28974 | 0.28974 | 0.28974 | 0.0 | 78.49 Neigh | 0.031859 | 0.031859 | 0.031859 | 0.0 | 8.63 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.12 Other | | 0.03423 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 650103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650103 -410.49944 -410.49944 -127.09923 -185.44955 192.96879 -388.81692 -410.49944 0 650200 -410.50037 -410.50037 10.759026 14.365244 3.9276146 13.98422 -410.50037 0 650300 -410.50038 -410.50038 -0.34202597 -3.013127 1.1364589 0.8505901 -410.50038 0 650400 -410.50038 -410.50038 0.44505413 0.17799315 -0.99738067 2.1545499 -410.50038 0 650500 -410.50038 -410.50038 -0.1761462 -0.12513864 -0.23851677 -0.16478319 -410.50038 0 650600 -410.50038 -410.50038 -0.0088438101 -0.011195041 -0.0066465472 -0.008689842 -410.50038 0 650700 -410.50038 -410.50038 -0.0014764081 -0.0011060283 -0.0018067522 -0.0015164437 -410.50038 0 650800 -410.50038 -410.50038 -0.00015000588 -0.00018014333 -0.00011046436 -0.00015940994 -410.50038 0 650900 -410.50038 -410.50038 -7.9922732e-09 -5.215739e-09 -1.3493396e-07 1.1617288e-07 -410.50038 0 650961 -410.50038 -410.50038 -6.7313716e-09 -6.2213579e-09 -1.136681e-08 -2.6059464e-09 -410.50038 0 Loop time of 0.783126 on 1 procs for 858 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 = -410.499438659 -410.500379179 -410.500379179 Force two-norm initial, final = 0.422031 1.21647e-11 Force max component initial, final = 0.332525 9.71841e-12 Final line search alpha, max atom move = 1 9.71841e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6465 | 0.6465 | 0.6465 | 0.0 | 82.55 Neigh | 0.027984 | 0.027984 | 0.027984 | 0.0 | 3.57 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 3.32 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.13 Other | | 0.08149 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 650961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650961 -410.51333 -410.51333 -32.981652 -250.0746 246.59038 -95.460733 -410.51333 0 651000 -410.51346 -410.51346 1.0914747 3.663331 -10.364739 9.9758317 -410.51346 0 651100 -410.51347 -410.51347 3.4236185 1.9148371 4.9747205 3.381298 -410.51347 0 651200 -410.51347 -410.51347 -0.53795342 -2.1264217 1.2806495 -0.76808813 -410.51347 0 651300 -410.51347 -410.51347 0.28344106 0.32699288 0.38577275 0.13755756 -410.51347 0 651400 -410.51347 -410.51347 -0.1203757 -0.16902444 -0.083987883 -0.10811477 -410.51347 0 651500 -410.51347 -410.51347 0.00074392875 0.00071694737 0.0028264576 -0.0013116188 -410.51347 0 651600 -410.51347 -410.51347 -8.9099782e-07 -4.4190261e-06 -2.3209087e-06 4.0669414e-06 -410.51347 0 651700 -410.51347 -410.51347 3.5665223e-07 7.892273e-07 -1.4913931e-06 1.7721225e-06 -410.51347 0 651800 -410.51347 -410.51347 2.1772312e-09 2.329763e-08 5.8252941e-09 -2.2591231e-08 -410.51347 0 651824 -410.51347 -410.51347 2.9903087e-09 2.5494684e-09 2.5611047e-09 3.8603529e-09 -410.51347 0 Loop time of 0.712464 on 1 procs for 863 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 = -410.513326003 -410.513466924 -410.513466924 Force two-norm initial, final = 0.314022 5.95108e-12 Force max component initial, final = 0.213849 3.30121e-12 Final line search alpha, max atom move = 1 3.30121e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60812 | 0.60812 | 0.60812 | 0.0 | 85.35 Neigh | 0.006676 | 0.006676 | 0.006676 | 0.0 | 0.94 Comm | 0.023786 | 0.023786 | 0.023786 | 0.0 | 3.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.13 Other | | 0.07279 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 651824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651824 -410.50194 -410.50194 45.485462 -304.8908 281.99838 159.3488 -410.50194 0 651900 -410.50214 -410.50214 8.2855704 8.3125129 12.461805 4.0823936 -410.50214 0 652000 -410.50215 -410.50215 0.37711376 1.13789 0.26300712 -0.2695558 -410.50215 0 652100 -410.50215 -410.50215 0.47534174 0.92193804 -0.060343428 0.5644306 -410.50215 0 652200 -410.50215 -410.50215 -0.004297278 0.10352792 -0.099198778 -0.017220972 -410.50215 0 652300 -410.50215 -410.50215 0.00083414674 0.0016123861 0.00069934093 0.00019071317 -410.50215 0 652400 -410.50215 -410.50215 1.5718939e-05 4.2788719e-09 3.5850355e-05 1.1302182e-05 -410.50215 0 652500 -410.50215 -410.50215 9.8033645e-09 3.1196858e-08 3.1463356e-08 -3.3250121e-08 -410.50215 0 652600 -410.50215 -410.50215 3.6991239e-08 1.3093379e-07 -9.8720595e-08 7.876052e-08 -410.50215 0 652603 -410.50215 -410.50215 7.6391584e-09 7.123951e-08 1.6580351e-08 -6.4902385e-08 -410.50215 0 Loop time of 0.677971 on 1 procs for 779 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 = -410.501943748 -410.502146194 -410.502146194 Force two-norm initial, final = 0.38337 8.57568e-11 Force max component initial, final = 0.260718 6.09369e-11 Final line search alpha, max atom move = 1 6.09369e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57163 | 0.57163 | 0.57163 | 0.0 | 84.31 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 1.97 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 3.25 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.13 Other | | 0.06992 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 652603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652603 -410.47109 -410.47109 98.977796 -342.07044 295.31281 343.69102 -410.47109 0 652700 -410.47179 -410.47179 -11.500208 -13.662495 -15.398044 -5.4400849 -410.47179 0 652800 -410.47179 -410.47179 -0.50508429 -0.04141224 0.012922781 -1.4867634 -410.47179 0 652900 -410.47179 -410.47179 -0.26780231 -0.45113694 -0.53448947 0.18221949 -410.47179 0 653000 -410.47179 -410.47179 0.0013880711 0.0091154984 -0.0024585791 -0.002492706 -410.47179 0 653100 -410.47179 -410.47179 2.4816391e-07 5.7802135e-06 1.4860228e-06 -6.5217445e-06 -410.47179 0 653200 -410.47179 -410.47179 -1.4386199e-07 -1.428151e-07 -1.3411165e-07 -1.5465923e-07 -410.47179 0 653225 -410.47179 -410.47179 1.203872e-08 1.1298293e-08 1.4933962e-08 9.8839046e-09 -410.47179 0 Loop time of 0.54237 on 1 procs for 622 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 = -410.471092414 -410.471788744 -410.471788744 Force two-norm initial, final = 0.496596 2.5988e-11 Force max component initial, final = 0.293906 1.27688e-11 Final line search alpha, max atom move = 1 1.27688e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44943 | 0.44943 | 0.44943 | 0.0 | 82.86 Neigh | 0.020569 | 0.020569 | 0.020569 | 0.0 | 3.79 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 3.31 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.12 Other | | 0.05366 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 653225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653225 -410.42786 -410.42786 131.8462 -350.25086 288.73498 457.05448 -410.42786 0 653300 -410.42902 -410.42902 -15.552899 -11.662249 -23.320554 -11.675895 -410.42902 0 653400 -410.42903 -410.42903 0.25411576 0.57743863 -0.034272003 0.21918066 -410.42903 0 653500 -410.42903 -410.42903 0.56209759 0.44886616 0.9117571 0.3256695 -410.42903 0 653600 -410.42903 -410.42903 -0.074045494 -0.043066226 -0.08730873 -0.091761526 -410.42903 0 653700 -410.42903 -410.42903 -0.0027643191 -0.037510142 0.015931254 0.013285931 -410.42903 0 653800 -410.42903 -410.42903 -8.3454772e-06 -3.0258644e-05 0.00010113688 -9.5914663e-05 -410.42903 0 653900 -410.42903 -410.42903 -1.0277274e-07 -9.7496315e-07 -2.4679234e-07 9.1343729e-07 -410.42903 0 654000 -410.42903 -410.42903 -5.717827e-09 -1.4884427e-08 5.1818485e-09 -7.4509024e-09 -410.42903 0 654041 -410.42903 -410.42903 3.4965855e-10 -7.3693589e-09 2.3205876e-09 6.0977469e-09 -410.42903 0 Loop time of 0.705064 on 1 procs for 816 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 = -410.42786158 -410.42903293 -410.42903293 Force two-norm initial, final = 0.568644 1.40234e-11 Force max component initial, final = 0.390875 6.30485e-12 Final line search alpha, max atom move = 1 6.30485e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58753 | 0.58753 | 0.58753 | 0.0 | 83.33 Neigh | 0.021744 | 0.021744 | 0.021744 | 0.0 | 3.08 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 3.31 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.12 Other | | 0.07143 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 47 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 : 654041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654041 -410.37916 -410.37916 154.35753 -318.167 266.25918 514.9804 -410.37916 0 654100 -410.38055 -410.38055 -1.0668519 0.67954028 -0.16536849 -3.7147275 -410.38055 0 654200 -410.38057 -410.38057 -2.3816946 -1.511032 -3.8390539 -1.794998 -410.38057 0 654300 -410.38057 -410.38057 -1.8743173 -1.7087607 -0.86017524 -3.0540161 -410.38057 0 654400 -410.38057 -410.38057 1.2966548 1.2312216 1.1637659 1.4949769 -410.38057 0 654500 -410.38057 -410.38057 0.16266533 1.1939894 -0.46268597 -0.24330742 -410.38057 0 654600 -410.38057 -410.38057 0.029988992 0.17799989 0.63922729 -0.7272602 -410.38057 0 654700 -410.38057 -410.38057 0.37345023 0.45955396 0.33491505 0.32588167 -410.38057 0 654800 -410.38057 -410.38057 0.076392127 0.087358505 0.079558398 0.062259477 -410.38057 0 654900 -410.38057 -410.38057 -5.9343991e-06 -5.8408783e-05 5.2110734e-05 -1.1505147e-05 -410.38057 0 655000 -410.38057 -410.38057 8.6723033e-09 3.1046135e-08 6.5837817e-09 -1.1613007e-08 -410.38057 0 655001 -410.38057 -410.38057 -1.9129245e-09 -1.4670929e-08 9.7749083e-10 7.9546644e-09 -410.38057 0 Loop time of 0.811585 on 1 procs for 960 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 = -410.379159015 -410.380571982 -410.380571982 Force two-norm initial, final = 0.587018 2.46873e-11 Force max component initial, final = 0.440454 1.25526e-11 Final line search alpha, max atom move = 1 1.25526e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68142 | 0.68142 | 0.68142 | 0.0 | 83.96 Neigh | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.30 Comm | 0.027266 | 0.027266 | 0.027266 | 0.0 | 3.36 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.13 Other | | 0.08292 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 655001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655001 -410.33097 -410.33097 174.89199 -237.62974 232.98925 529.31648 -410.33097 0 655100 -410.33236 -410.33236 3.9453828 3.1000684 3.3444097 5.3916703 -410.33236 0 655200 -410.33236 -410.33236 1.0752203 -0.13667826 1.9651429 1.3971961 -410.33236 0 655300 -410.33236 -410.33236 1.7037565 3.5211054 0.45113057 1.1390335 -410.33236 0 655400 -410.33236 -410.33236 0.61837691 0.31432184 1.1476316 0.39317729 -410.33236 0 655500 -410.33236 -410.33236 -0.00032433146 -0.013488741 0.0078430972 0.0046726497 -410.33236 0 655600 -410.33236 -410.33236 -1.3289463e-05 0.00020035381 -0.00010457523 -0.00013564696 -410.33236 0 655651 -410.33236 -410.33236 1.020365e-06 -6.235527e-06 3.7633119e-05 -2.8336497e-05 -410.33236 0 Loop time of 0.55496 on 1 procs for 650 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 = -410.330965878 -410.332362264 -410.332362264 Force two-norm initial, final = 0.557185 4.07944e-08 Force max component initial, final = 0.452765 3.21913e-08 Final line search alpha, max atom move = 1 3.21913e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46212 | 0.46212 | 0.46212 | 0.0 | 83.27 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 2.99 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 3.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05681 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 655651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655651 -410.28795 -410.28795 191.53793 -121.96053 193.32547 503.24884 -410.28795 0 655700 -410.2891 -410.2891 17.820082 47.841515 12.112661 -6.493931 -410.2891 0 655800 -410.28913 -410.28913 1.9256528 2.5065091 2.0817641 1.1886853 -410.28913 0 655900 -410.28913 -410.28913 1.2775504 0.36726364 1.7506899 1.7146976 -410.28913 0 656000 -410.28913 -410.28913 0.60226622 0.15621264 1.712635 -0.062049041 -410.28913 0 656100 -410.28913 -410.28913 -0.008068332 -0.014788728 -0.014813621 0.0053973525 -410.28913 0 656200 -410.28913 -410.28913 -0.0037680616 -0.010972479 0.015359904 -0.01569161 -410.28913 0 656300 -410.28913 -410.28913 -0.0014182228 0.0088075146 -0.0030148233 -0.01004736 -410.28913 0 656400 -410.28913 -410.28913 -4.7899792e-05 -8.5384566e-05 -7.5827075e-05 1.7512265e-05 -410.28913 0 656417 -410.28913 -410.28913 5.1215241e-06 6.0624138e-05 0.00014585164 -0.0001911112 -410.28913 0 Loop time of 0.646214 on 1 procs for 766 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 = -410.287952562 -410.289128066 -410.289128066 Force two-norm initial, final = 0.493762 2.34021e-07 Force max component initial, final = 0.430522 1.63482e-07 Final line search alpha, max atom move = 1 1.63482e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54177 | 0.54177 | 0.54177 | 0.0 | 83.84 Neigh | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.41 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.06643 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 656417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656417 -410.25339 -410.25339 193.45713 -5.8226938 149.79145 436.40263 -410.25339 0 656500 -410.25422 -410.25422 1.3585048 2.3674305 -0.46665061 2.1747346 -410.25422 0 656600 -410.25422 -410.25422 1.3663291 0.25286986 4.0168932 -0.17077578 -410.25422 0 656700 -410.25422 -410.25422 0.42649762 0.72566821 -0.11841008 0.67223471 -410.25422 0 656800 -410.25422 -410.25422 0.039235032 0.02888911 0.041841589 0.046974397 -410.25422 0 656900 -410.25422 -410.25422 -0.020093265 -0.011304943 -0.031027703 -0.01794715 -410.25422 0 657000 -410.25422 -410.25422 1.3184063e-05 1.9902681e-05 2.6846691e-05 -7.1971835e-06 -410.25422 0 657100 -410.25422 -410.25422 -9.7489152e-08 -4.4511059e-06 2.9944119e-06 1.1642266e-06 -410.25422 0 657200 -410.25422 -410.25422 1.4263699e-09 3.9555997e-10 -1.8939556e-10 4.0729452e-09 -410.25422 0 657289 -410.25422 -410.25422 -8.7264429e-09 -9.6262928e-09 -1.7860122e-09 -1.4767024e-08 -410.25422 0 Loop time of 0.724951 on 1 procs for 872 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 = -410.253393429 -410.254220816 -410.254220816 Force two-norm initial, final = 0.411851 1.61283e-11 Force max component initial, final = 0.373389 1.26345e-11 Final line search alpha, max atom move = 1 1.26345e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60249 | 0.60249 | 0.60249 | 0.0 | 83.11 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.26 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 3.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.07347 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 57 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 : 657289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657289 -410.22938 -410.22938 164.07233 60.885122 101.33144 330.00043 -410.22938 0 657300 -410.22973 -410.22973 16.905718 5.6037206 20.281334 24.8321 -410.22973 0 657400 -410.22981 -410.22981 -0.010582362 -0.69365241 0.99867006 -0.33676473 -410.22981 0 657500 -410.22981 -410.22981 0.12775828 0.40197597 0.026721042 -0.045422163 -410.22981 0 657600 -410.22981 -410.22981 0.064223842 0.073881355 0.068934339 0.049855833 -410.22981 0 657700 -410.22981 -410.22981 -0.00011714625 -0.00022187724 1.7149391e-05 -0.00014671091 -410.22981 0 657800 -410.22981 -410.22981 1.5177332e-07 -1.6907123e-07 3.3297346e-07 2.9141774e-07 -410.22981 0 657872 -410.22981 -410.22981 1.0639814e-08 8.3927897e-10 2.2548159e-08 8.5320033e-09 -410.22981 0 Loop time of 0.488507 on 1 procs for 583 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 = -410.229375652 -410.229813962 -410.229813962 Force two-norm initial, final = 0.311168 2.6328e-11 Force max component initial, final = 0.282392 1.92979e-11 Final line search alpha, max atom move = 1 1.92979e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40551 | 0.40551 | 0.40551 | 0.0 | 83.01 Neigh | 0.015199 | 0.015199 | 0.015199 | 0.0 | 3.11 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.55 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04972 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 657872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657872 -410.217 -410.217 99.383679 56.889747 46.887036 194.37425 -410.217 0 657900 -410.21711 -410.21711 -20.680449 11.822613 -15.072891 -58.791068 -410.21711 0 658000 -410.21713 -410.21713 -0.17017323 -2.4893344 1.7047247 0.27409006 -410.21713 0 658100 -410.21713 -410.21713 0.22218293 -0.63626331 -0.18066321 1.4834753 -410.21713 0 658200 -410.21713 -410.21713 0.44650064 -0.63944683 1.2923485 0.68660022 -410.21713 0 658300 -410.21713 -410.21713 -0.0021677599 0.05744171 -0.069416793 0.0054718034 -410.21713 0 658390 -410.21713 -410.21713 -0.011898071 -0.018456506 -0.0019943132 -0.015243392 -410.21713 0 Loop time of 0.420968 on 1 procs for 518 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 = -410.217000337 -410.217128498 -410.217128498 Force two-norm initial, final = 0.182666 2.07844e-05 Force max component initial, final = 0.166353 1.57966e-05 Final line search alpha, max atom move = 1 1.57966e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35412 | 0.35412 | 0.35412 | 0.0 | 84.12 Neigh | 0.0097079 | 0.0097079 | 0.0097079 | 0.0 | 2.31 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 3.26 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.24 Other | | 0.04229 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 658390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658390 -410.21647 -410.21647 14.601257 9.1527052 -10.391222 45.042287 -410.21647 0 658400 -410.21648 -410.21648 1.10248 11.497799 -1.7852779 -6.4050815 -410.21648 0 658500 -410.21649 -410.21649 0.83596305 0.63031824 1.0662993 0.81127162 -410.21649 0 658600 -410.21649 -410.21649 0.75868198 0.25846282 1.0501606 0.96742257 -410.21649 0 658700 -410.21649 -410.21649 0.43392117 0.77095662 0.36030939 0.1704975 -410.21649 0 658800 -410.21649 -410.21649 0.12537482 0.094609778 0.12533348 0.1561812 -410.21649 0 658900 -410.21649 -410.21649 0.024939023 0.019479152 -0.0040920694 0.059429987 -410.21649 0 658914 -410.21649 -410.21649 -0.0044160387 0.0019995498 -0.0041690612 -0.011078605 -410.21649 0 Loop time of 0.411183 on 1 procs for 524 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 = -410.216472542 -410.216486652 -410.216486652 Force two-norm initial, final = 0.0433254 2.30447e-05 Force max component initial, final = 0.0385518 9.48207e-06 Final line search alpha, max atom move = 1 9.48207e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35158 | 0.35158 | 0.35158 | 0.0 | 85.50 Neigh | 0.0038331 | 0.0038331 | 0.0038331 | 0.0 | 0.93 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 3.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.04182 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 658914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658914 -410.22729 -410.22729 -65.775003 -28.873949 -64.273842 -104.17722 -410.22729 0 659000 -410.22743 -410.22743 1.055694 0.94922474 1.430856 0.78700124 -410.22743 0 659100 -410.22743 -410.22743 1.0341023 0.44296808 1.3308906 1.3284481 -410.22743 0 659200 -410.22743 -410.22743 0.27816138 0.16918069 0.39248234 0.27282111 -410.22743 0 659300 -410.22743 -410.22743 0.001658327 0.0018591723 0.011975991 -0.008860182 -410.22743 0 659400 -410.22743 -410.22743 0.0030240971 -0.014133723 -0.0072056325 0.030411646 -410.22743 0 659500 -410.22743 -410.22743 0.0089426082 0.0048717061 0.011367796 0.010588322 -410.22743 0 659600 -410.22743 -410.22743 1.1209105e-05 3.293536e-05 -8.6440832e-05 8.7132786e-05 -410.22743 0 659700 -410.22743 -410.22743 -1.5976605e-08 -1.8549999e-08 -1.4435767e-08 -1.4944049e-08 -410.22743 0 659736 -410.22743 -410.22743 2.1551129e-08 1.9542483e-08 2.509112e-08 2.0019785e-08 -410.22743 0 Loop time of 0.664569 on 1 procs for 822 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 = -410.227292504 -410.227426952 -410.227426952 Force two-norm initial, final = 0.119938 3.221e-11 Force max component initial, final = 0.0891663 2.14748e-11 Final line search alpha, max atom move = 1 2.14748e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 85.17 Neigh | 0.0064566 | 0.0064566 | 0.0064566 | 0.0 | 0.97 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 3.27 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.06933 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 659736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659736 -410.24847 -410.24847 -121.90084 -12.54429 -110.94964 -242.2086 -410.24847 0 659800 -410.2489 -410.2489 -2.4802197 -3.9991274 0.33058462 -3.7721163 -410.2489 0 659900 -410.2489 -410.2489 -1.1442136 -1.2402005 2.1797048 -4.3721451 -410.2489 0 660000 -410.2489 -410.2489 0.051561817 -1.8097603 1.1076794 0.85676637 -410.2489 0 660100 -410.2489 -410.2489 -0.10658436 -0.66116927 0.30916609 0.032250102 -410.2489 0 660200 -410.2489 -410.2489 0.0045347701 0.0053864627 0.0020462797 0.0061715678 -410.2489 0 660300 -410.2489 -410.2489 2.7515018e-06 -0.00010779603 0.00019909462 -8.3044084e-05 -410.2489 0 660400 -410.2489 -410.2489 -4.5335631e-06 -5.4747686e-06 -2.8934822e-06 -5.2324385e-06 -410.2489 0 660471 -410.2489 -410.2489 1.803476e-07 2.5308207e-07 8.591266e-08 2.0204808e-07 -410.2489 0 Loop time of 0.576347 on 1 procs for 735 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 = -410.248467262 -410.248901878 -410.248901878 Force two-norm initial, final = 0.245156 2.90238e-10 Force max component initial, final = 0.207298 2.16581e-10 Final line search alpha, max atom move = 1 2.16581e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48703 | 0.48703 | 0.48703 | 0.0 | 84.50 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 1.93 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.32 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.05818 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 660471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660471 -410.27865 -410.27865 -151.65516 59.550711 -151.84066 -362.67554 -410.27865 0 660500 -410.27942 -410.27942 6.0559604 -15.471217 38.002454 -4.3633558 -410.27942 0 660600 -410.27947 -410.27947 -0.62777011 0.27116111 -0.96515897 -1.1893125 -410.27947 0 660700 -410.27948 -410.27948 -0.25777358 -0.41941719 0.0083937843 -0.36229733 -410.27948 0 660800 -410.27948 -410.27948 -0.0052304107 -0.072202165 0.079918187 -0.023407254 -410.27948 0 660900 -410.27948 -410.27948 3.177093e-05 -0.0023487268 0.0011584015 0.001285638 -410.27948 0 661000 -410.27948 -410.27948 1.0254743e-05 -3.5611334e-07 2.4280001e-05 6.8403405e-06 -410.27948 0 661100 -410.27948 -410.27948 -5.7895788e-09 -2.3303227e-07 3.9108872e-08 1.7655466e-07 -410.27948 0 661154 -410.27948 -410.27948 1.4169203e-09 -1.339048e-09 3.0271122e-09 2.5626967e-09 -410.27948 0 Loop time of 0.55779 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 = -410.278649232 -410.27947532 -410.27947532 Force two-norm initial, final = 0.360211 4.62095e-12 Force max component initial, final = 0.31037 2.5903e-12 Final line search alpha, max atom move = 1 2.5903e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45987 | 0.45987 | 0.45987 | 0.0 | 82.45 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.82 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 3.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.05667 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 661154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661154 -410.31602 -410.31602 -167.0686 148.71539 -190.37181 -459.54938 -410.31602 0 661200 -410.31719 -410.31719 -44.77558 -48.704108 -24.992189 -60.630443 -410.31719 0 661300 -410.31724 -410.31724 1.5592729 2.1852312 2.1932662 0.29932139 -410.31724 0 661400 -410.31724 -410.31724 0.36540468 0.19580248 -0.11449706 1.0149086 -410.31724 0 661500 -410.31724 -410.31724 0.1210664 -0.26654547 0.15082464 0.47892005 -410.31724 0 661600 -410.31724 -410.31724 0.00035879883 -0.002366518 0.0049135287 -0.0014706142 -410.31724 0 661700 -410.31724 -410.31724 7.1332969e-08 -9.9263394e-07 -2.3657036e-07 1.4432032e-06 -410.31724 0 661743 -410.31724 -410.31724 -3.4614212e-08 3.2177712e-07 -6.0142461e-07 1.7580485e-07 -410.31724 0 Loop time of 0.491428 on 1 procs for 589 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 = -410.316017436 -410.317239779 -410.317239779 Force two-norm initial, final = 0.465258 6.17894e-10 Force max component initial, final = 0.393223 5.14581e-10 Final line search alpha, max atom move = 1 5.14581e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39928 | 0.39928 | 0.39928 | 0.0 | 81.25 Neigh | 0.025325 | 0.025325 | 0.025325 | 0.0 | 5.15 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04903 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 58 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 : 661743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661743 -410.3578 -410.3578 -173.69245 223.44105 -226.74593 -517.77246 -410.3578 0 661800 -410.35925 -410.35925 15.389472 51.03195 11.102751 -15.966285 -410.35925 0 661900 -410.35929 -410.35929 -0.47207414 -0.2414113 -0.19138978 -0.98342133 -410.35929 0 662000 -410.35929 -410.35929 -0.52489113 -0.9524562 -0.84435964 0.22214245 -410.35929 0 662100 -410.35929 -410.35929 -0.041204993 -0.057894565 -0.016110683 -0.04960973 -410.35929 0 662200 -410.35929 -410.35929 0.0038328892 0.0066298313 0.0041526596 0.00071617679 -410.35929 0 662300 -410.35929 -410.35929 0.00032818323 0.00023960545 0.00048068731 0.00026425691 -410.35929 0 662400 -410.35929 -410.35929 7.2690168e-06 7.477213e-06 6.5578173e-06 7.77202e-06 -410.35929 0 662500 -410.35929 -410.35929 -6.9938082e-08 -5.983063e-07 1.6696119e-07 2.2153086e-07 -410.35929 0 662505 -410.35929 -410.35929 1.2652883e-07 1.2829779e-07 1.0250306e-07 1.4878565e-07 -410.35929 0 Loop time of 0.63451 on 1 procs for 762 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 = -410.357800056 -410.359292307 -410.359292307 Force two-norm initial, final = 0.540669 2.13848e-10 Force max component initial, final = 0.442979 1.27308e-10 Final line search alpha, max atom move = 1 1.27308e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52316 | 0.52316 | 0.52316 | 0.0 | 82.45 Neigh | 0.023927 | 0.023927 | 0.023927 | 0.0 | 3.77 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 3.41 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.13 Other | | 0.06481 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 52 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 : 662505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662505 -410.3997 -410.3997 -165.52771 274.58973 -257.29484 -513.87803 -410.3997 0 662600 -410.40115 -410.40115 3.2760358 1.9299481 3.3883898 4.5097696 -410.40115 0 662700 -410.40116 -410.40116 0.33917831 0.26784596 0.36341538 0.38627358 -410.40116 0 662800 -410.40116 -410.40116 0.22295112 0.47642243 -0.11225193 0.30468285 -410.40116 0 662900 -410.40116 -410.40116 0.21306838 0.17466022 0.28045683 0.18408808 -410.40116 0 663000 -410.40116 -410.40116 0.0018505916 -0.0017448372 0.0034693175 0.0038272944 -410.40116 0 663100 -410.40116 -410.40116 2.6238624e-05 2.3090941e-05 2.8233783e-05 2.7391149e-05 -410.40116 0 663200 -410.40116 -410.40116 3.2991525e-07 -4.518238e-07 1.2024917e-06 2.3907787e-07 -410.40116 0 663212 -410.40116 -410.40116 1.1273332e-07 -1.3025958e-06 -6.1819197e-07 2.2589877e-06 -410.40116 0 Loop time of 0.598956 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 = -410.399703718 -410.401164126 -410.401164126 Force two-norm initial, final = 0.563327 2.32965e-09 Force max component initial, final = 0.439579 1.93262e-09 Final line search alpha, max atom move = 1 1.93262e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48703 | 0.48703 | 0.48703 | 0.0 | 81.31 Neigh | 0.029969 | 0.029969 | 0.029969 | 0.0 | 5.00 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.06041 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 66 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 : 663212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663212 -410.43558 -410.43558 -131.85476 305.86444 -276.55635 -424.87237 -410.43558 0 663300 -410.43659 -410.43659 -7.8163623 1.4234642 -33.750065 8.8775143 -410.43659 0 663400 -410.43661 -410.43661 0.47991982 0.070166306 0.20403698 1.1655562 -410.43661 0 663500 -410.43662 -410.43662 -0.0080129296 -0.023428408 -0.075837172 0.075226791 -410.43662 0 663600 -410.43662 -410.43662 -0.0021464493 -0.071233733 -0.023208088 0.088002474 -410.43662 0 663700 -410.43662 -410.43662 -8.6729902e-06 -1.5976293e-05 -6.5086095e-07 -9.3918162e-06 -410.43662 0 663707 -410.43662 -410.43662 2.0661718e-05 4.0492455e-05 4.1102443e-05 -1.9609742e-05 -410.43662 0 Loop time of 0.414847 on 1 procs for 495 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 = -410.43557866 -410.436615552 -410.436615552 Force two-norm initial, final = 0.520053 6.1952e-08 Force max component initial, final = 0.363387 3.51567e-08 Final line search alpha, max atom move = 1 3.51567e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32872 | 0.32872 | 0.32872 | 0.0 | 79.24 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 7.47 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.57 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.13 Other | | 0.03969 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 81 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 : 663707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663707 -410.4579 -410.4579 -67.40925 318.00196 -279.05186 -241.17785 -410.4579 0 663800 -410.45831 -410.45831 8.3527956 14.069611 2.9402289 8.0485464 -410.45831 0 663900 -410.45831 -410.45831 1.8751388 1.7860807 2.1954018 1.643934 -410.45831 0 664000 -410.45831 -410.45831 -1.3503992 -2.1604853 -1.5199849 -0.37072749 -410.45831 0 664100 -410.45831 -410.45831 -0.012750428 -0.01275494 -0.047310809 0.021814464 -410.45831 0 664200 -410.45831 -410.45831 0.00017195622 0.00023107633 0.00030733188 -2.253955e-05 -410.45831 0 664201 -410.45831 -410.45831 -0.0084742699 -0.010823846 -0.009459617 -0.005139347 -410.45831 0 Loop time of 0.39658 on 1 procs for 494 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 = -410.457902111 -410.458314724 -410.458314724 Force two-norm initial, final = 0.42248 1.31936e-05 Force max component initial, final = 0.27195 9.25303e-06 Final line search alpha, max atom move = 1 9.25303e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31899 | 0.31899 | 0.31899 | 0.0 | 80.44 Neigh | 0.025261 | 0.025261 | 0.025261 | 0.0 | 6.37 Comm | 0.013642 | 0.013642 | 0.013642 | 0.0 | 3.44 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.0381 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 664201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664201 -410.45937 -410.45937 23.196635 305.37448 -261.03694 25.252363 -410.45937 0 664300 -410.45946 -410.45946 -2.4640767 -8.2435164 -2.497818 3.3491044 -410.45946 0 664400 -410.45946 -410.45946 -1.1031522 -0.06380619 -2.293769 -0.95188132 -410.45946 0 664500 -410.45946 -410.45946 -0.83033065 -0.38635591 0.8159391 -2.9205752 -410.45946 0 664600 -410.45946 -410.45946 -0.71337715 -0.5641549 -0.94647108 -0.62950546 -410.45946 0 664700 -410.45946 -410.45946 -0.11844383 -0.20975078 -0.089345473 -0.056235246 -410.45946 0 664800 -410.45946 -410.45946 -0.040052439 -0.058325036 -0.028374667 -0.033457615 -410.45946 0 664815 -410.45946 -410.45946 0.0010465923 -0.0057760404 0.046336348 -0.03742053 -410.45946 0 Loop time of 0.495418 on 1 procs for 614 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 = -410.459366172 -410.45946375 -410.45946375 Force two-norm initial, final = 0.345041 5.21995e-05 Force max component initial, final = 0.261135 3.96336e-05 Final line search alpha, max atom move = 1 3.96336e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42225 | 0.42225 | 0.42225 | 0.0 | 85.23 Neigh | 0.0042171 | 0.0042171 | 0.0042171 | 0.0 | 0.85 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.05157 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 664815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664815 -410.43524 -410.43524 128.2285 266.08165 -221.72919 340.33304 -410.43524 0 664900 -410.43587 -410.43587 -1.3487144 0.94792116 8.6329367 -13.627001 -410.43587 0 665000 -410.43588 -410.43588 -0.22867597 -0.96806383 0.21562027 0.066415655 -410.43588 0 665100 -410.43588 -410.43588 0.083945818 -0.60203878 0.20045396 0.65342227 -410.43588 0 665200 -410.43588 -410.43588 0.0015336305 0.037742611 -0.00042281774 -0.032718902 -410.43588 0 665300 -410.43588 -410.43588 0.00029106367 0.00033732508 0.0004168079 0.00011905803 -410.43588 0 665400 -410.43588 -410.43588 7.4421541e-06 5.1410945e-06 9.0495202e-06 8.1358477e-06 -410.43588 0 665500 -410.43588 -410.43588 -4.7145039e-09 3.4952103e-09 1.9933129e-09 -1.9632035e-08 -410.43588 0 Loop time of 0.540702 on 1 procs for 685 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 = -410.435244435 -410.435879609 -410.435879609 Force two-norm initial, final = 0.426079 2.02444e-11 Force max component initial, final = 0.291034 1.67871e-11 Final line search alpha, max atom move = 1 1.67871e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45033 | 0.45033 | 0.45033 | 0.0 | 83.29 Neigh | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.01 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.37 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.13 Other | | 0.05508 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 38 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 : 665500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665500 -410.38529 -410.38529 228.55327 201.1678 -167.99129 652.48331 -410.38529 0 665600 -410.38741 -410.38741 -1.640122 -2.0825501 -1.1159125 -1.7219033 -410.38741 0 665700 -410.38741 -410.38741 0.73746038 0.64997092 -0.10676292 1.6691731 -410.38741 0 665800 -410.38742 -410.38742 0.47516012 0.55472419 0.20574697 0.66500921 -410.38742 0 665900 -410.38742 -410.38742 -0.12198353 0.13365602 -0.60978828 0.11018167 -410.38742 0 666000 -410.38742 -410.38742 1.3082398 1.8995925 0.59476049 1.4303664 -410.38742 0 666100 -410.38742 -410.38742 0.38292867 0.76950046 0.11120621 0.26807934 -410.38742 0 666200 -410.38742 -410.38742 0.014612603 0.0098553423 0.035012551 -0.0010300829 -410.38742 0 666300 -410.38742 -410.38742 0.00037302587 0.0002379765 -0.0022879411 0.0031690422 -410.38742 0 666400 -410.38742 -410.38742 3.5478705e-05 2.9290427e-05 3.619411e-05 4.0951577e-05 -410.38742 0 666500 -410.38742 -410.38742 1.0163158e-08 1.4882101e-08 -1.7031112e-08 3.2638486e-08 -410.38742 0 666525 -410.38742 -410.38742 2.1645736e-08 5.0582833e-08 -1.8322816e-08 3.2677192e-08 -410.38742 0 Loop time of 0.838926 on 1 procs for 1025 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 = -410.385290975 -410.387415834 -410.387415834 Force two-norm initial, final = 0.628997 7.50238e-11 Force max component initial, final = 0.558025 4.32667e-11 Final line search alpha, max atom move = 1 4.32667e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69953 | 0.69953 | 0.69953 | 0.0 | 83.38 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.64 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 3.43 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.13 Other | | 0.08724 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 666525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666525 -410.31371 -410.31371 306.72405 118.32766 -109.68635 911.53083 -410.31371 0 666600 -410.31774 -410.31774 1.2509042 18.318706 -1.1431612 -13.422833 -410.31774 0 666700 -410.31776 -410.31776 0.042007828 -0.25054481 -0.21053661 0.5871049 -410.31776 0 666800 -410.31776 -410.31776 0.02826958 0.10933501 -0.016542931 -0.0079833392 -410.31776 0 666900 -410.31776 -410.31776 -0.00033714292 0.0044607349 0.0042577497 -0.0097299134 -410.31776 0 667000 -410.31776 -410.31776 3.7693968e-07 1.2246111e-06 -5.3611961e-07 4.4232756e-07 -410.31776 0 667092 -410.31776 -410.31776 5.2841949e-09 4.55644e-09 -1.4734443e-09 1.2769589e-08 -410.31776 0 Loop time of 0.415621 on 1 procs for 567 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 = -410.313706258 -410.317757454 -410.317757454 Force two-norm initial, final = 0.834191 1.26576e-11 Force max component initial, final = 0.779712 1.09209e-11 Final line search alpha, max atom move = 1 1.09209e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34114 | 0.34114 | 0.34114 | 0.0 | 82.08 Neigh | 0.020113 | 0.020113 | 0.020113 | 0.0 | 4.84 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 3.42 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03956 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 52 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 : 667092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667092 -410.22719 -410.22719 355.17102 30.658761 -56.560934 1091.4152 -410.22719 0 667100 -410.23188 -410.23188 342.42095 556.51512 104.22812 366.51961 -410.23188 0 667200 -410.23289 -410.23289 30.743983 16.871425 46.716497 28.644028 -410.23289 0 667300 -410.2329 -410.2329 -4.6675108 -4.6775923 1.966329 -11.291269 -410.2329 0 667400 -410.2329 -410.2329 0.01038208 0.010490898 0.011335186 0.0093201554 -410.2329 0 667500 -410.2329 -410.2329 -3.4088725e-05 4.0936255e-05 6.0642559e-05 -0.00020384499 -410.2329 0 667600 -410.2329 -410.2329 1.1296087e-07 5.8065061e-08 2.1173174e-07 6.9085804e-08 -410.2329 0 667605 -410.2329 -410.2329 -2.0732038e-08 6.0654064e-09 2.1690765e-08 -8.9952286e-08 -410.2329 0 Loop time of 0.398208 on 1 procs for 513 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 = -410.227190311 -410.232899744 -410.232899744 Force two-norm initial, final = 0.988294 8.37948e-11 Force max component initial, final = 0.933806 7.69469e-11 Final line search alpha, max atom move = 1 7.69469e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3184 | 0.3184 | 0.3184 | 0.0 | 79.96 Neigh | 0.027229 | 0.027229 | 0.027229 | 0.0 | 6.84 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 3.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03803 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 63 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 : 667605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667605 -410.13283 -410.13283 376.71176 -48.688301 -17.082983 1195.9066 -410.13283 0 667700 -410.13952 -410.13952 0.15481443 -2.7229396 -2.3782099 5.5655928 -410.13952 0 667800 -410.13953 -410.13953 -0.30459826 -0.31136375 -0.34123533 -0.26119571 -410.13953 0 667900 -410.13953 -410.13953 -0.1919722 -0.3981343 -0.16726006 -0.010522244 -410.13953 0 668000 -410.13953 -410.13953 -0.034767219 -0.047958966 0.044976099 -0.10131879 -410.13953 0 668100 -410.13953 -410.13953 -0.025556091 -0.038451215 -0.019325883 -0.018891176 -410.13953 0 668200 -410.13953 -410.13953 -8.1160464e-05 -0.0046407726 0.0017729075 0.0026243837 -410.13953 0 668300 -410.13953 -410.13953 -8.9314824e-06 -1.3058828e-05 7.8249931e-05 -9.198555e-05 -410.13953 0 668380 -410.13953 -410.13953 3.9985016e-10 -8.8359153e-09 5.6307659e-09 4.4046999e-09 -410.13953 0 Loop time of 0.571722 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 = -410.132827642 -410.139528466 -410.139528466 Force two-norm initial, final = 1.08271 1.34215e-11 Force max component initial, final = 1.02349 7.56579e-12 Final line search alpha, max atom move = 1 7.56579e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47337 | 0.47337 | 0.47337 | 0.0 | 82.80 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.95 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 3.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.05526 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 668380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668380 -410.03699 -410.03699 377.83151 -111.39022 3.3691835 1241.5156 -410.03699 0 668400 -410.04344 -410.04344 -146.53308 -218.19297 -1.7539905 -219.65226 -410.04344 0 668500 -410.04395 -410.04395 4.0270852 1.8244327 7.7469824 2.5098404 -410.04395 0 668600 -410.04396 -410.04396 1.9224539 3.1082271 -0.075460149 2.7345948 -410.04396 0 668700 -410.04396 -410.04396 2.3475801 1.7882286 1.8390722 3.4154395 -410.04396 0 668800 -410.04397 -410.04397 0.66240356 -0.42684188 1.6454703 0.76858229 -410.04397 0 668900 -410.04397 -410.04397 0.076863392 0.1847745 0.039252804 0.006562869 -410.04397 0 669000 -410.04397 -410.04397 0.10141582 0.044762231 0.16723829 0.092246944 -410.04397 0 669100 -410.04397 -410.04397 -0.070501885 -0.09032399 -0.083386161 -0.037795503 -410.04397 0 669200 -410.04397 -410.04397 1.155977e-06 -5.8374515e-06 -2.3561312e-05 3.2866695e-05 -410.04397 0 669261 -410.04397 -410.04397 8.6327049e-07 2.3337146e-06 6.0123957e-06 -5.7562988e-06 -410.04397 0 Loop time of 0.701554 on 1 procs for 881 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 = -410.036992359 -410.043968071 -410.043968071 Force two-norm initial, final = 1.12573 7.43414e-09 Force max component initial, final = 1.06283 5.14848e-09 Final line search alpha, max atom move = 1 5.14848e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57695 | 0.57695 | 0.57695 | 0.0 | 82.24 Neigh | 0.030036 | 0.030036 | 0.030036 | 0.0 | 4.28 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 3.42 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.06955 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 669261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669261 -409.94496 -409.94496 364.30277 -151.32141 8.71914 1235.5106 -409.94496 0 669300 -409.95139 -409.95139 -22.371655 -44.757698 8.83577 -31.193038 -409.95139 0 669400 -409.95159 -409.95159 -0.23301076 6.2213277 1.0427354 -7.9630954 -409.95159 0 669500 -409.95159 -409.95159 -0.37252011 -0.36746279 0.2684531 -1.0185506 -409.95159 0 669600 -409.95159 -409.95159 0.0053897222 0.017963049 -0.15658186 0.15478798 -409.95159 0 669700 -409.95159 -409.95159 -0.092597478 -0.082532754 -0.05296869 -0.14229099 -409.95159 0 669800 -409.95159 -409.95159 0.0026813288 0.0015030032 0.0027634136 0.0037775697 -409.95159 0 669900 -409.95159 -409.95159 -2.5519492e-05 -2.3304281e-05 9.8170954e-06 -6.307129e-05 -409.95159 0 670000 -409.95159 -409.95159 -2.8724913e-08 -6.8717289e-07 4.0356242e-07 1.9743573e-07 -409.95159 0 670086 -409.95159 -409.95159 -2.5852398e-09 -5.8213654e-09 -1.0101996e-09 -9.2415444e-10 -409.95159 0 Loop time of 0.654106 on 1 procs for 825 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 = -409.94495963 -409.951588114 -409.951588114 Force two-norm initial, final = 1.12109 8.61966e-12 Force max component initial, final = 1.05801 4.98767e-12 Final line search alpha, max atom move = 1 4.98767e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53759 | 0.53759 | 0.53759 | 0.0 | 82.19 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 4.60 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 3.46 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.0629 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 670086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670086 -409.93147 -409.93147 94.10129 31.218672 -56.964754 308.04995 -409.93147 0 670100 -409.93175 -409.93175 -60.24582 -0.21797819 -88.59339 -91.926092 -409.93175 0 670200 -409.93181 -409.93181 2.2067623 2.862503 2.6580248 1.0997591 -409.93181 0 670300 -409.93181 -409.93181 0.051004407 -0.19828043 0.31385438 0.037439266 -409.93181 0 670400 -409.93181 -409.93181 0.031045653 -0.067061195 0.18454603 -0.024347877 -409.93181 0 670500 -409.93181 -409.93181 -0.00011736723 0.0011624752 -0.0015537802 3.92033e-05 -409.93181 0 670600 -409.93181 -409.93181 -4.7188672e-07 -1.6232028e-06 4.9798378e-06 -4.7722951e-06 -409.93181 0 670700 -409.93181 -409.93181 -7.8925258e-08 -6.7221426e-08 -8.8196637e-08 -8.1357711e-08 -409.93181 0 670789 -409.93181 -409.93181 2.4051093e-09 -6.5073446e-09 -3.8452719e-09 1.7567944e-08 -409.93181 0 Loop time of 0.521252 on 1 procs for 703 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 = -409.931465294 -409.931808733 -409.931808733 Force two-norm initial, final = 0.27893 1.76745e-11 Force max component initial, final = 0.263875 1.5048e-11 Final line search alpha, max atom move = 1 1.5048e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43953 | 0.43953 | 0.43953 | 0.0 | 84.32 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 2.38 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 3.53 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.13 Other | | 0.05009 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 670789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670789 -409.84057 -409.84057 358.35991 -142.86789 14.523185 1203.4244 -409.84057 0 670800 -409.84559 -409.84559 54.529601 13.653605 61.537282 88.397916 -409.84559 0 670900 -409.84652 -409.84652 -14.433561 -36.44502 25.876294 -32.731958 -409.84652 0 671000 -409.84659 -409.84659 1.7208475 -0.26950012 3.4462058 1.9858368 -409.84659 0 671100 -409.84659 -409.84659 0.81844371 2.2831038 0.26605545 -0.093828144 -409.84659 0 671200 -409.84659 -409.84659 -0.81679417 -0.74461134 -0.54831194 -1.1574592 -409.84659 0 671300 -409.84659 -409.84659 -0.074725886 -0.045396158 -0.16805867 -0.010722832 -409.84659 0 671400 -409.84659 -409.84659 0.05934275 0.074856018 0.044708525 0.058463708 -409.84659 0 671500 -409.84659 -409.84659 0.0015401219 0.00022560205 0.0029977833 0.0013969805 -409.84659 0 671600 -409.84659 -409.84659 -1.3044421e-06 -2.2322555e-05 2.0097261e-05 -1.6880323e-06 -409.84659 0 671602 -409.84659 -409.84659 -5.8239018e-06 -3.1456026e-06 -3.7648255e-06 -1.0561277e-05 -409.84659 0 Loop time of 0.620029 on 1 procs for 813 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 = -409.840568604 -409.846591623 -409.846591623 Force two-norm initial, final = 1.08855 1.63856e-08 Force max component initial, final = 1.03094 9.04614e-09 Final line search alpha, max atom move = 1 9.04614e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50216 | 0.50216 | 0.50216 | 0.0 | 80.99 Neigh | 0.038763 | 0.038763 | 0.038763 | 0.0 | 6.25 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.42 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.12 Other | | 0.05704 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 671602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671602 -409.76715 -409.76715 315.33514 -146.0392 13.658373 1078.3862 -409.76715 0 671700 -409.77187 -409.77187 4.2006003 4.2373451 6.3827572 1.9816988 -409.77187 0 671800 -409.7719 -409.7719 -1.1278872 -0.93927537 -1.5540079 -0.89037826 -409.7719 0 671900 -409.7719 -409.7719 -2.6156958 -0.75713931 -3.874204 -3.215744 -409.7719 0 672000 -409.7719 -409.7719 2.0025751 5.8940908 0.97374102 -0.86010636 -409.7719 0 672100 -409.7719 -409.7719 0.26567708 0.082271068 0.48755119 0.22720899 -409.7719 0 672200 -409.7719 -409.7719 0.39225175 0.89810775 -0.26537448 0.54402197 -409.7719 0 672300 -409.7719 -409.7719 0.075014257 0.082040642 0.12780739 0.015194736 -409.7719 0 672390 -409.7719 -409.7719 0.0084581026 0.010459381 0.0025713671 0.01234356 -409.7719 0 Loop time of 0.612459 on 1 procs for 788 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 = -409.767152988 -409.771899888 -409.771899888 Force two-norm initial, final = 0.976058 1.43554e-05 Force max component initial, final = 0.924112 1.05763e-05 Final line search alpha, max atom move = 1 1.05763e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5027 | 0.5027 | 0.5027 | 0.0 | 82.08 Neigh | 0.031575 | 0.031575 | 0.031575 | 0.0 | 5.16 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 3.33 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.05694 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 80 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 : 672390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672390 -409.70525 -409.70525 264.86174 -135.31929 10.677213 919.22729 -409.70525 0 672400 -409.70807 -409.70807 -12.949678 -59.365451 246.34248 -225.82606 -409.70807 0 672500 -409.70868 -409.70868 -5.2706084 -8.056103 -2.7281134 -5.0276089 -409.70868 0 672600 -409.70868 -409.70868 -0.63311276 2.7380983 -1.3672235 -3.2702131 -409.70868 0 672700 -409.70868 -409.70868 -0.040262159 -0.182434 0.024681699 0.036965827 -409.70868 0 672800 -409.70868 -409.70868 -0.004118716 -0.04116763 -0.016767522 0.045579004 -409.70868 0 672900 -409.70868 -409.70868 -0.00012608232 0.001328038 0.00029417877 -0.0020004637 -409.70868 0 673000 -409.70868 -409.70868 -2.7691349e-06 1.6935598e-05 -4.3231665e-05 1.7988662e-05 -409.70868 0 673100 -409.70868 -409.70868 -2.4612764e-06 -2.9781217e-06 -2.0427111e-06 -2.3629965e-06 -409.70868 0 673150 -409.70868 -409.70868 1.1464166e-07 -1.1899153e-07 2.3757526e-07 2.2534125e-07 -409.70868 0 Loop time of 0.557739 on 1 procs for 760 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 = -409.705254381 -409.708683569 -409.708683569 Force two-norm initial, final = 0.832845 3.56208e-10 Force max component initial, final = 0.787948 2.03691e-10 Final line search alpha, max atom move = 1 2.03691e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46128 | 0.46128 | 0.46128 | 0.0 | 82.71 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 4.18 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 3.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05358 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 60 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 : 673150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673150 -409.65471 -409.65471 216.88743 -103.13383 6.9807965 746.81533 -409.65471 0 673200 -409.65692 -409.65692 -43.806176 -27.230134 -79.949023 -24.239372 -409.65692 0 673300 -409.65698 -409.65698 0.17663683 0.90089441 0.5472216 -0.91820552 -409.65698 0 673400 -409.65698 -409.65698 1.1538756 0.81339749 0.87974245 1.768487 -409.65698 0 673500 -409.65698 -409.65698 -0.10046253 0.018366253 0.029306651 -0.34906051 -409.65698 0 673600 -409.65698 -409.65698 -0.10124806 -0.4286352 -0.4423492 0.56724022 -409.65698 0 673700 -409.65698 -409.65698 0.0092954467 0.32415167 -0.30461418 0.0083488484 -409.65698 0 673800 -409.65698 -409.65698 -0.063567066 0.25588302 -0.058311066 -0.38827316 -409.65698 0 673900 -409.65698 -409.65698 2.4766649e-05 0.34415531 -0.071056403 -0.27302461 -409.65698 0 674000 -409.65698 -409.65698 0.00013768764 -0.0010192166 -0.00010041636 0.0015326959 -409.65698 0 674017 -409.65698 -409.65698 -0.0012457036 -0.00048775377 -0.0018721028 -0.0013772541 -409.65698 0 Loop time of 0.705825 on 1 procs for 867 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 = -409.654711331 -409.656984121 -409.656984121 Force two-norm initial, final = 0.675899 2.06102e-06 Force max component initial, final = 0.640317 1.60544e-06 Final line search alpha, max atom move = 1 1.60544e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59659 | 0.59659 | 0.59659 | 0.0 | 84.52 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 1.86 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.29 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.13 Other | | 0.07178 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 674017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674017 -409.61536 -409.61536 174.41234 -53.651123 4.8041204 572.08401 -409.61536 0 674100 -409.6167 -409.6167 4.6355666 9.7585098 0.0095811305 4.1386088 -409.6167 0 674200 -409.61671 -409.61671 3.5753044 3.0688171 2.3919189 5.2651771 -409.61671 0 674300 -409.61671 -409.61671 0.11197463 -0.18405862 0.64504786 -0.12506535 -409.61671 0 674400 -409.61671 -409.61671 0.037842735 0.053696039 0.086940256 -0.027108089 -409.61671 0 674500 -409.61671 -409.61671 0.00015757148 0.00017622305 2.3518931e-05 0.00027297245 -409.61671 0 674600 -409.61671 -409.61671 6.1718292e-09 1.8397365e-08 -1.4716962e-08 1.4835084e-08 -409.61671 0 674653 -409.61671 -409.61671 1.8945182e-08 3.5884872e-08 -3.7209263e-09 2.4671599e-08 -409.61671 0 Loop time of 0.506951 on 1 procs for 636 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 = -409.615360673 -409.616713486 -409.616713486 Force two-norm initial, final = 0.515668 3.81431e-11 Force max component initial, final = 0.490602 3.07804e-11 Final line search alpha, max atom move = 1 3.07804e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41777 | 0.41777 | 0.41777 | 0.0 | 82.41 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 4.39 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 3.39 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.04902 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 51 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 : 674653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674653 -409.58755 -409.58755 129.18734 -10.718794 2.9123221 395.3685 -409.58755 0 674700 -409.58819 -409.58819 -3.3548873 -24.224038 40.515943 -26.356567 -409.58819 0 674800 -409.58821 -409.58821 -0.21971516 -0.033041839 -0.41107755 -0.21502608 -409.58821 0 674900 -409.58821 -409.58821 -0.46013615 -0.36391065 0.014917596 -1.0314154 -409.58821 0 675000 -409.58821 -409.58821 -0.16407682 -0.21608029 -0.051915525 -0.22423465 -409.58821 0 675100 -409.58821 -409.58821 0.009295864 -0.0085720124 0.037181777 -0.00072217227 -409.58821 0 675200 -409.58821 -409.58821 0.00027430463 6.4414126e-05 0.00032190264 0.00043659713 -409.58821 0 675273 -409.58821 -409.58821 -3.5176447e-06 4.5448793e-06 -8.3440609e-06 -6.7537524e-06 -409.58821 0 Loop time of 0.457721 on 1 procs for 620 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 = -409.587545493 -409.588209013 -409.588209013 Force two-norm initial, final = 0.355462 1.00823e-08 Force max component initial, final = 0.339112 7.15771e-09 Final line search alpha, max atom move = 1 7.15771e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38266 | 0.38266 | 0.38266 | 0.0 | 83.60 Neigh | 0.015886 | 0.015886 | 0.015886 | 0.0 | 3.47 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.29 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.12 Other | | 0.04346 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 675273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675273 -409.57213 -409.57213 74.867377 9.6782993 -1.4708345 216.39467 -409.57213 0 675300 -409.57233 -409.57233 5.1685658 6.4219908 3.0760538 6.0076527 -409.57233 0 675400 -409.57234 -409.57234 0.07740868 -0.97042688 -0.077463277 1.2801162 -409.57234 0 675500 -409.57234 -409.57234 -0.01903866 0.024088135 -0.056146757 -0.025057358 -409.57234 0 675600 -409.57234 -409.57234 0.00012821353 -0.00014677984 0.00024329753 0.00028812289 -409.57234 0 675686 -409.57234 -409.57234 -1.1432031e-06 -1.7361095e-06 -5.7573747e-07 -1.1177623e-06 -409.57234 0 Loop time of 0.325031 on 1 procs for 413 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 = -409.57213417 -409.572343312 -409.572343312 Force two-norm initial, final = 0.195075 2.04944e-09 Force max component initial, final = 0.185627 1.48936e-09 Final line search alpha, max atom move = 1 1.48936e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27089 | 0.27089 | 0.27089 | 0.0 | 83.34 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 3.47 Comm | 0.010876 | 0.010876 | 0.010876 | 0.0 | 3.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.03149 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 675686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675686 -409.56995 -409.56995 14.571701 14.567754 -9.3985791 38.545928 -409.56995 0 675700 -409.56997 -409.56997 0.72434479 3.5064824 4.1365994 -5.4700474 -409.56997 0 675800 -409.56997 -409.56997 0.24883618 0.93383102 0.11121647 -0.29853897 -409.56997 0 675900 -409.56997 -409.56997 0.30832601 0.70878765 0.48149688 -0.26530648 -409.56997 0 676000 -409.56997 -409.56997 0.067021147 0.19670214 0.10489088 -0.10052958 -409.56997 0 676100 -409.56997 -409.56997 -0.0017874684 0.0010770105 -0.0027735772 -0.0036658386 -409.56997 0 676200 -409.56997 -409.56997 5.0048344e-07 1.8791697e-05 -9.5542672e-06 -7.7359792e-06 -409.56997 0 676300 -409.56997 -409.56997 -4.8225566e-09 -6.4139464e-09 -3.9419321e-10 -7.6595302e-09 -409.56997 0 676334 -409.56997 -409.56997 -3.9296864e-09 -4.7923318e-09 -4.6515462e-09 -2.3451811e-09 -409.56997 0 Loop time of 0.489079 on 1 procs for 648 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 = -409.569951577 -409.569967166 -409.569967166 Force two-norm initial, final = 0.039767 8.18934e-12 Force max component initial, final = 0.0330677 4.11124e-12 Final line search alpha, max atom move = 1 4.11124e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42006 | 0.42006 | 0.42006 | 0.0 | 85.89 Neigh | 0.0037541 | 0.0037541 | 0.0037541 | 0.0 | 0.77 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.13 Other | | 0.04865 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 676334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676334 -409.58102 -409.58102 -46.252748 14.231275 -17.550007 -135.43951 -409.58102 0 676400 -409.58111 -409.58111 -1.594081 0.61097209 -0.66999199 -4.723223 -409.58111 0 676500 -409.58111 -409.58111 -0.88691606 -2.433767 -0.96038542 0.7334042 -409.58111 0 676600 -409.58111 -409.58111 -0.71161865 0.05584494 -0.013884489 -2.1768164 -409.58111 0 676700 -409.58111 -409.58111 -0.041927788 -0.063578635 -0.058233436 -0.0039712936 -409.58111 0 676800 -409.58111 -409.58111 0.011952927 0.0099201561 0.012796511 0.013142113 -409.58111 0 676826 -409.58111 -409.58111 0.0024686731 0.0016929558 -0.0052828051 0.010995869 -409.58111 0 Loop time of 0.34805 on 1 procs for 492 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 = -409.581018341 -409.581111742 -409.581111742 Force two-norm initial, final = 0.124306 1.08959e-05 Force max component initial, final = 0.116192 9.43326e-06 Final line search alpha, max atom move = 1 9.43326e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29512 | 0.29512 | 0.29512 | 0.0 | 84.79 Neigh | 0.0086484 | 0.0086484 | 0.0086484 | 0.0 | 2.48 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 3.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.04 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.13 Other | | 0.0324 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 676826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676826 -409.60445 -409.60445 -102.76917 19.046675 -21.632138 -305.72206 -409.60445 0 676900 -409.60487 -409.60487 1.0391907 0.49825921 -0.45422526 3.0735382 -409.60487 0 677000 -409.60488 -409.60488 -0.42598558 -0.43403222 -0.69118575 -0.15273876 -409.60488 0 677100 -409.60488 -409.60488 -0.24317257 -0.24475469 -0.21268887 -0.27207416 -409.60488 0 677200 -409.60488 -409.60488 -0.014311454 -0.27763781 0.08379961 0.15090384 -409.60488 0 677300 -409.60488 -409.60488 -0.00042220108 -0.00014199054 -0.00071444573 -0.00041016698 -409.60488 0 677400 -409.60488 -409.60488 -2.1436376e-06 -1.5401444e-06 -4.7188444e-06 -1.7192402e-07 -409.60488 0 677480 -409.60488 -409.60488 -7.0001884e-09 -9.3432282e-09 -1.2258124e-08 6.007865e-10 -409.60488 0 Loop time of 0.515673 on 1 procs for 654 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 = -409.604445726 -409.604876021 -409.604876021 Force two-norm initial, final = 0.276499 1.68565e-11 Force max component initial, final = 0.262264 1.05147e-11 Final line search alpha, max atom move = 1 1.05147e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42994 | 0.42994 | 0.42994 | 0.0 | 83.37 Neigh | 0.018984 | 0.018984 | 0.018984 | 0.0 | 3.68 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 3.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.04914 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 677480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677480 -409.6392 -409.6392 -151.11409 43.342633 -21.513585 -475.17131 -409.6392 0 677500 -409.64012 -409.64012 -109.70698 -86.68477 -149.6668 -92.769365 -409.64012 0 677600 -409.6402 -409.6402 2.6544362 1.8651895 4.7963035 1.3018156 -409.6402 0 677700 -409.6402 -409.6402 2.7322289 0.53370667 4.7116857 2.9512942 -409.6402 0 677800 -409.64021 -409.64021 1.8746993 3.1025376 1.3477166 1.1738438 -409.64021 0 677900 -409.64021 -409.64021 -0.0032627295 -0.045829669 0.11222576 -0.076184279 -409.64021 0 678000 -409.64021 -409.64021 0.23832512 0.20071179 0.19442923 0.31983434 -409.64021 0 678074 -409.64021 -409.64021 -0.03826642 3.6454572e-05 -0.018864676 -0.095971039 -409.64021 0 Loop time of 0.428645 on 1 procs for 594 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 = -409.639199227 -409.640209294 -409.640209294 Force two-norm initial, final = 0.428776 8.45117e-05 Force max component initial, final = 0.407586 8.23234e-05 Final line search alpha, max atom move = 1 8.23234e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36063 | 0.36063 | 0.36063 | 0.0 | 84.13 Neigh | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.15 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 3.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.04002 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 678074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678074 -409.68496 -409.68496 -196.43541 80.921658 -20.573692 -649.65421 -409.68496 0 678100 -409.68667 -409.68667 -25.25128 -37.143032 -30.284483 -8.326326 -409.68667 0 678200 -409.68681 -409.68681 -0.67173801 -1.303438 0.60178101 -1.313557 -409.68681 0 678300 -409.68681 -409.68681 -0.21664237 0.46298166 -0.38519091 -0.72771787 -409.68681 0 678400 -409.68681 -409.68681 -0.11123472 -0.13118273 -0.08607248 -0.11644896 -409.68681 0 678500 -409.68681 -409.68681 -0.00029311386 0.0010524425 0.001118813 -0.0030505971 -409.68681 0 678600 -409.68681 -409.68681 -2.294193e-07 -6.28559e-07 1.590903e-07 -2.187892e-07 -409.68681 0 678669 -409.68681 -409.68681 3.3108479e-08 1.8401825e-08 7.8058303e-08 2.8653099e-09 -409.68681 0 Loop time of 0.451863 on 1 procs for 595 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 = -409.684963615 -409.686812549 -409.686812549 Force two-norm initial, final = 0.58619 7.0052e-11 Force max component initial, final = 0.557169 6.6934e-11 Final line search alpha, max atom move = 1 6.6934e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36854 | 0.36854 | 0.36854 | 0.0 | 81.56 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 5.90 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.11 Other | | 0.04104 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 72 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 : 678669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678669 -409.7423 -409.7423 -246.96658 108.12847 -21.550512 -827.47771 -409.7423 0 678700 -409.74506 -409.74506 -10.628729 -29.70346 -38.267309 36.084583 -409.74506 0 678800 -409.74526 -409.74526 -3.7029842 -1.5834618 -7.6825874 -1.8429033 -409.74526 0 678900 -409.74527 -409.74527 0.74438152 1.0831154 -0.075404212 1.2254334 -409.74527 0 679000 -409.74527 -409.74527 0.0056957736 -0.0013806293 0.033815252 -0.015347302 -409.74527 0 679100 -409.74527 -409.74527 0.003380765 -0.002181149 0.011330024 0.00099342043 -409.74527 0 679200 -409.74527 -409.74527 4.3595202e-07 -5.0371087e-06 1.324495e-06 5.0204698e-06 -409.74527 0 679243 -409.74527 -409.74527 -1.6180472e-08 -8.9649884e-09 -9.1226736e-09 -3.0453753e-08 -409.74527 0 Loop time of 0.444927 on 1 procs for 574 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 = -409.74229586 -409.745266769 -409.745266769 Force two-norm initial, final = 0.745523 3.87496e-11 Force max component initial, final = 0.709538 2.61157e-11 Final line search alpha, max atom move = 1 2.61157e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35689 | 0.35689 | 0.35689 | 0.0 | 80.21 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 7.31 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 3.37 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.03987 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 85 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 : 679243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679243 -409.81208 -409.81208 -300.74537 114.62542 -24.450575 -992.41095 -409.81208 0 679300 -409.81619 -409.81619 14.216951 27.962235 47.876876 -33.188259 -409.81619 0 679400 -409.81638 -409.81638 6.243062 2.5833225 7.2605271 8.8853365 -409.81638 0 679500 -409.81638 -409.81638 -0.82655365 -0.97686007 -0.010874171 -1.4919267 -409.81638 0 679578 -409.81638 -409.81638 -0.074585737 -0.076211924 -0.031429357 -0.11611593 -409.81638 0 Loop time of 0.268006 on 1 procs for 335 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 = -409.812084693 -409.816383713 -409.816383713 Force two-norm initial, final = 0.891965 0.000164963 Force max component initial, final = 0.85075 9.95535e-05 Final line search alpha, max atom move = 1 9.95535e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20797 | 0.20797 | 0.20797 | 0.0 | 77.60 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 10.06 Comm | 0.0095 | 0.0095 | 0.0095 | 0.0 | 3.54 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.12 Other | | 0.02321 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 68 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 : 679578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679578 -409.89453 -409.89453 -345.92281 109.77352 -25.79283 -1121.7491 -409.89453 0 679600 -409.89969 -409.89969 -50.694836 -35.090159 -49.40146 -67.592888 -409.89969 0 679700 -409.90014 -409.90014 -11.328748 -13.299718 -7.0457256 -13.640801 -409.90014 0 679800 -409.90015 -409.90015 -0.30188443 -0.55547642 -0.11650443 -0.23367243 -409.90015 0 679900 -409.90015 -409.90015 -0.042694278 -0.096759779 0.010262795 -0.04158585 -409.90015 0 680000 -409.90015 -409.90015 -3.5861135e-06 -1.1765988e-05 -1.3215781e-05 1.4223428e-05 -409.90015 0 680100 -409.90015 -409.90015 -3.4296293e-09 1.641966e-08 9.1814871e-09 -3.5890035e-08 -409.90015 0 680200 -409.90015 -409.90015 -6.0852941e-11 -1.5253719e-09 3.8156775e-11 1.3046563e-09 -409.90015 0 Loop time of 0.494244 on 1 procs for 622 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 = -409.894533208 -409.90014813 -409.90014813 Force two-norm initial, final = 1.00721 3.40321e-12 Force max component initial, final = 0.961335 1.30657e-12 Final line search alpha, max atom move = 1 1.30657e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3952 | 0.3952 | 0.3952 | 0.0 | 79.96 Neigh | 0.035436 | 0.035436 | 0.035436 | 0.0 | 7.17 Comm | 0.016891 | 0.016891 | 0.016891 | 0.0 | 3.42 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.04605 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 85 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 : 680200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680200 -409.98835 -409.98835 -376.38068 97.708092 -24.766836 -1202.0833 -409.98835 0 680300 -409.99499 -409.99499 7.1012009 -5.8937034 24.409598 2.7877077 -409.99499 0 680400 -409.99503 -409.99503 1.3505114 0.1027549 1.7265525 2.2222267 -409.99503 0 680500 -409.99503 -409.99503 0.29911601 0.82573481 -0.079236937 0.15085015 -409.99503 0 680600 -409.99503 -409.99503 -0.18626162 -0.1526497 -0.21191065 -0.19422452 -409.99503 0 680700 -409.99503 -409.99503 -0.002090032 -0.0173553 -0.008332928 0.019418132 -409.99503 0 680800 -409.99503 -409.99503 0.015902776 0.027307444 0.0063282875 0.014072596 -409.99503 0 680900 -409.99503 -409.99503 0.00036173492 -0.00012104532 0.00031658339 0.00088966667 -409.99503 0 681000 -409.99503 -409.99503 -4.6979014e-08 -1.6239349e-07 6.3949409e-08 -4.2492965e-08 -409.99503 0 681067 -409.99503 -409.99503 1.4021583e-08 6.8811584e-09 1.8963657e-08 1.6219935e-08 -409.99503 0 Loop time of 0.707881 on 1 procs for 867 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 = -409.98835348 -409.995029088 -409.995029088 Force two-norm initial, final = 1.07992 2.30028e-11 Force max component initial, final = 1.02983 1.62409e-11 Final line search alpha, max atom move = 1 1.62409e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58637 | 0.58637 | 0.58637 | 0.0 | 82.83 Neigh | 0.02617 | 0.02617 | 0.02617 | 0.0 | 3.70 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 3.32 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.12 Other | | 0.07084 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 681067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681067 -410.0906 -410.0906 -392.07416 72.505282 -18.218262 -1230.5095 -410.0906 0 681100 -410.09746 -410.09746 -21.567228 -29.034428 -63.591532 27.924277 -410.09746 0 681200 -410.0979 -410.0979 -1.235974 -0.24783485 1.8390739 -5.2991611 -410.0979 0 681300 -410.09791 -410.09791 2.6015214 3.3754407 0.82719353 3.60193 -410.09791 0 681400 -410.09791 -410.09791 -1.0203263 0.86263659 -2.4169618 -1.5066535 -410.09791 0 681500 -410.09791 -410.09791 0.034829267 -0.14166949 0.1593143 0.086842995 -410.09791 0 681600 -410.09791 -410.09791 0.0025885465 0.0062069423 0.00040737968 0.0011513174 -410.09791 0 681700 -410.09791 -410.09791 0.0053820036 0.0037556416 0.0073581231 0.0050322461 -410.09791 0 681800 -410.09791 -410.09791 5.2897873e-05 4.3529017e-05 4.2461103e-05 7.27035e-05 -410.09791 0 681887 -410.09791 -410.09791 7.9986141e-09 -8.5347357e-09 5.8264242e-09 2.6704154e-08 -410.09791 0 Loop time of 0.624826 on 1 procs for 820 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 = -410.090602768 -410.09790956 -410.09790956 Force two-norm initial, final = 1.1067 2.70931e-11 Force max component initial, final = 1.05381 2.28739e-11 Final line search alpha, max atom move = 1 2.28739e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51038 | 0.51038 | 0.51038 | 0.0 | 81.68 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 5.78 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 3.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.0566 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 681887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681887 -410.19665 -410.19665 -386.13188 39.633436 3.8273158 -1201.8564 -410.19665 0 681900 -410.20277 -410.20277 -68.023011 -86.633921 102.93685 -220.37196 -410.20277 0 682000 -410.20395 -410.20395 -0.97350877 0.55528987 -3.2196583 -0.25615791 -410.20395 0 682100 -410.20395 -410.20395 -0.10078071 -0.61403194 0.0018708597 0.30981895 -410.20395 0 682200 -410.20395 -410.20395 -0.003812176 -0.028548144 -0.043101006 0.060212622 -410.20395 0 682276 -410.20395 -410.20395 0.003082154 0.029728116 -0.011957945 -0.0085237091 -410.20395 0 Loop time of 0.327104 on 1 procs for 389 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 = -410.196652563 -410.203954367 -410.203954367 Force two-norm initial, final = 1.08273 2.88077e-05 Force max component initial, final = 1.02891 2.54364e-05 Final line search alpha, max atom move = 1 2.54364e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26086 | 0.26086 | 0.26086 | 0.0 | 79.75 Neigh | 0.024342 | 0.024342 | 0.024342 | 0.0 | 7.44 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 3.42 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.11 Other | | 0.03028 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 682276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682276 -410.30004 -410.30004 -354.82716 0.48838837 45.299312 -1110.2692 -410.30004 0 682300 -410.30616 -410.30616 -44.604663 -179.26289 -21.021308 66.470208 -410.30616 0 682400 -410.30656 -410.30656 2.9569652 3.5158951 7.0623452 -1.7073447 -410.30656 0 682500 -410.30656 -410.30656 1.1100319 0.1220296 0.37393982 2.8341264 -410.30656 0 682600 -410.30656 -410.30656 0.46070967 0.36723113 1.0984223 -0.083524382 -410.30656 0 682700 -410.30656 -410.30656 -0.15356593 -0.19921043 -0.17663452 -0.084852851 -410.30656 0 682800 -410.30656 -410.30656 -0.3312207 -0.41039438 -0.23246003 -0.35080768 -410.30656 0 682900 -410.30656 -410.30656 -0.0054352792 -0.0138218 -0.0019309817 -0.00055305558 -410.30656 0 683000 -410.30656 -410.30656 0.047103068 0.11028834 -0.051112335 0.082133199 -410.30656 0 683100 -410.30656 -410.30656 2.1005723e-05 2.5794227e-05 -9.2659505e-05 0.00012988245 -410.30656 0 683200 -410.30656 -410.30656 3.7734173e-08 1.0139949e-07 1.2039733e-08 -2.3670023e-10 -410.30656 0 683300 -410.30656 -410.30656 -3.1158683e-08 -3.2507795e-08 -2.442465e-08 -3.6543605e-08 -410.30656 0 683400 -410.30656 -410.30656 1.9420206e-11 1.0845907e-08 -6.8253691e-09 -3.9622776e-09 -410.30656 0 683402 -410.30656 -410.30656 -1.1131224e-09 -9.7937287e-09 3.1418884e-09 3.3124732e-09 -410.30656 0 Loop time of 0.867882 on 1 procs for 1126 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 = -410.300038698 -410.306560275 -410.306560275 Force two-norm initial, final = 1.00319 1.02069e-11 Force max component initial, final = 0.950184 8.3776e-12 Final line search alpha, max atom move = 1 8.3776e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72667 | 0.72667 | 0.72667 | 0.0 | 83.73 Neigh | 0.02899 | 0.02899 | 0.02899 | 0.0 | 3.34 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 3.26 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.13 Other | | 0.08262 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 683402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683402 -410.39294 -410.39294 -300.94944 -51.161359 101.10429 -952.79127 -410.39294 0 683500 -410.39794 -410.39794 -3.2083286 -16.439092 7.588386 -0.77427939 -410.39794 0 683600 -410.39796 -410.39796 1.2507084 1.9296355 0.73370617 1.0887836 -410.39796 0 683700 -410.39796 -410.39796 0.63251329 -1.2326291 0.23808198 2.892087 -410.39796 0 683789 -410.39796 -410.39796 0.035525197 -0.14016444 0.025803022 0.22093701 -410.39796 0 Loop time of 0.323721 on 1 procs for 387 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 = -410.392942675 -410.397956915 -410.397956915 Force two-norm initial, final = 0.867919 0.00023168 Force max component initial, final = 0.815172 0.000189067 Final line search alpha, max atom move = 1 0.000189067 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2489 | 0.2489 | 0.2489 | 0.0 | 76.89 Neigh | 0.034284 | 0.034284 | 0.034284 | 0.0 | 10.59 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 3.56 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.12 Other | | 0.02859 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 80 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 : 683789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683789 -410.4674 -410.4674 -228.15275 -116.43881 163.53092 -731.55036 -410.4674 0 683800 -410.47 -410.47 43.160194 51.590758 -14.679763 92.569587 -410.47 0 683900 -410.47049 -410.47049 7.7877895 16.462643 11.41534 -4.5146142 -410.47049 0 684000 -410.47049 -410.47049 0.20423222 0.019673915 0.6572211 -0.06419836 -410.47049 0 684100 -410.47049 -410.47049 0.10040257 0.20569951 0.027048841 0.068459368 -410.47049 0 684200 -410.47049 -410.47049 0.078499399 0.053382036 0.030440645 0.15167552 -410.47049 0 684300 -410.47049 -410.47049 0.00018709886 0.00030272655 0.00028272312 -2.4153078e-05 -410.47049 0 684400 -410.47049 -410.47049 4.2308006e-05 0.00038494212 -0.00017339817 -8.4619936e-05 -410.47049 0 684500 -410.47049 -410.47049 3.2264699e-05 3.17016e-05 2.8081735e-05 3.7010761e-05 -410.47049 0 684595 -410.47049 -410.47049 2.1025718e-10 2.8321797e-09 -1.210824e-09 -9.9058419e-10 -410.47049 0 Loop time of 0.58841 on 1 procs for 806 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 = -410.467399193 -410.470491051 -410.470491051 Force two-norm initial, final = 0.685978 4.72299e-12 Force max component initial, final = 0.625735 2.422e-12 Final line search alpha, max atom move = 1 2.422e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49192 | 0.49192 | 0.49192 | 0.0 | 83.60 Neigh | 0.022174 | 0.022174 | 0.022174 | 0.0 | 3.77 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 3.29 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05415 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 61 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 : 684595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684595 -410.51704 -410.51704 -141.37731 -188.10525 224.98875 -461.01544 -410.51704 0 684600 -410.51798 -410.51798 -39.081954 102.39453 88.3589 -307.99929 -410.51798 0 684700 -410.51836 -410.51836 -7.870691 -11.078049 3.9231488 -16.457173 -410.51836 0 684800 -410.51836 -410.51836 -1.1332957 -1.9538783 -0.94621789 -0.49979084 -410.51836 0 684900 -410.51836 -410.51836 0.11406877 0.064937403 0.22444469 0.052824223 -410.51836 0 685000 -410.51836 -410.51836 -8.025527e-06 2.3666834e-06 2.4209262e-05 -5.0652526e-05 -410.51836 0 685063 -410.51836 -410.51836 1.3359502e-06 -2.0182168e-06 4.8039795e-06 1.2220878e-06 -410.51836 0 Loop time of 0.828444 on 1 procs for 468 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 = -410.517035639 -410.518359582 -410.518359582 Force two-norm initial, final = 0.489654 4.5934e-09 Force max component initial, final = 0.394261 4.10706e-09 Final line search alpha, max atom move = 1 4.10706e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64795 | 0.64795 | 0.64795 | 0.0 | 78.21 Neigh | 0.041517 | 0.041517 | 0.041517 | 0.0 | 5.01 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 1.77 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.1237 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 52 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 : 685063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685063 -410.53897 -410.53897 -51.811406 -257.34464 276.47144 -174.56101 -410.53897 0 685100 -410.53925 -410.53925 27.205033 18.661823 32.948977 30.004299 -410.53925 0 685200 -410.53926 -410.53926 0.44221193 0.51389981 -0.59793965 1.4106756 -410.53926 0 685300 -410.53926 -410.53926 0.3258958 -0.14231904 0.075098268 1.0449082 -410.53926 0 685400 -410.53926 -410.53926 0.069100243 -0.020079689 -0.035582553 0.26296297 -410.53926 0 685500 -410.53926 -410.53926 0.00092818023 0.0014471402 0.00043668292 0.00090071756 -410.53926 0 685600 -410.53926 -410.53926 9.1278928e-08 -1.4409217e-07 4.7212842e-07 -5.419947e-08 -410.53926 0 685700 -410.53926 -410.53926 -3.6930733e-09 -2.4498124e-09 -3.0676113e-09 -5.5617962e-09 -410.53926 0 685721 -410.53926 -410.53926 -2.9170439e-09 -6.5728615e-10 -3.0683254e-09 -5.0255201e-09 -410.53926 0 Loop time of 0.747965 on 1 procs for 658 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 = -410.538973924 -410.53925766 -410.53925766 Force two-norm initial, final = 0.361524 5.88832e-12 Force max component initial, final = 0.236413 4.29758e-12 Final line search alpha, max atom move = 1 4.29758e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65559 | 0.65559 | 0.65559 | 0.0 | 87.65 Neigh | 0.0084302 | 0.0084302 | 0.0084302 | 0.0 | 1.13 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06551 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 685721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685721 -410.53484 -410.53484 24.907244 -315.93753 309.40716 81.252103 -410.53484 0 685800 -410.53496 -410.53496 2.5841094 1.673091 5.6499793 0.42925777 -410.53496 0 685900 -410.53496 -410.53496 -0.023295304 -0.030330715 0.067938911 -0.10749411 -410.53496 0 685982 -410.53496 -410.53496 -0.055098649 -0.010522079 -0.051670382 -0.10310349 -410.53496 0 Loop time of 0.404989 on 1 procs for 261 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 = -410.534843461 -410.534962366 -410.534962366 Force two-norm initial, final = 0.385472 0.000100564 Force max component initial, final = 0.270151 8.81592e-05 Final line search alpha, max atom move = 1 8.81592e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31537 | 0.31537 | 0.31537 | 0.0 | 77.87 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 7.83 Comm | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 2.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.012981 | 0.012981 | 0.012981 | 0.0 | 3.21 Other | | 0.03585 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 18 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 : 685982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685982 -410.50994 -410.50994 79.466703 -354.9374 321.0126 272.32491 -410.50994 0 686000 -410.51039 -410.51039 8.8420261 11.109444 -53.160407 68.577041 -410.51039 0 686100 -410.51043 -410.51043 -0.85431546 -1.3522579 -2.3567143 1.1460257 -410.51043 0 686200 -410.51043 -410.51043 -0.080110556 -0.031980486 -0.13851616 -0.069835027 -410.51043 0 686300 -410.51043 -410.51043 -0.10053397 -0.064008742 -0.23062323 -0.0069699402 -410.51043 0 686400 -410.51043 -410.51043 -2.7219938e-05 -6.65404e-05 -1.1476502e-05 -3.6429138e-06 -410.51043 0 686500 -410.51043 -410.51043 -7.7867098e-08 1.4791854e-06 -1.6407374e-06 -7.2049254e-08 -410.51043 0 686524 -410.51043 -410.51043 -5.3136303e-07 -7.0446556e-07 -9.8445281e-07 9.4829283e-08 -410.51043 0 Loop time of 0.737791 on 1 procs for 542 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 = -410.509939592 -410.510425531 -410.510425531 Force two-norm initial, final = 0.478224 1.04025e-09 Force max component initial, final = 0.303504 8.4164e-10 Final line search alpha, max atom move = 1 8.4164e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62763 | 0.62763 | 0.62763 | 0.0 | 85.07 Neigh | 0.027712 | 0.027712 | 0.027712 | 0.0 | 3.76 Comm | 0.029595 | 0.029595 | 0.029595 | 0.0 | 4.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.05225 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 686524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686524 -410.47123 -410.47123 113.78875 -364.88467 312.58965 393.66128 -410.47123 0 686600 -410.47215 -410.47215 -1.7144136 0.87459036 -2.0417597 -3.9760716 -410.47215 0 686700 -410.47216 -410.47216 0.038296851 -0.0062831956 0.076844057 0.044329691 -410.47216 0 686800 -410.47216 -410.47216 0.25859882 0.14630133 0.29381511 0.33568003 -410.47216 0 686900 -410.47216 -410.47216 -0.20266353 -0.26478046 -0.12613036 -0.21707977 -410.47216 0 687000 -410.47216 -410.47216 -0.0021290111 -0.0025173481 -0.0013551617 -0.0025145234 -410.47216 0 687100 -410.47216 -410.47216 -1.1031785e-05 -1.8919466e-05 -1.1435533e-06 -1.3032336e-05 -410.47216 0 687200 -410.47216 -410.47216 -2.7209697e-08 3.8184584e-07 -2.3404336e-07 -2.2943157e-07 -410.47216 0 687236 -410.47216 -410.47216 3.8483234e-08 2.57869e-08 5.2477076e-08 3.7185727e-08 -410.47216 0 Loop time of 0.720316 on 1 procs for 712 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471230757 -410.472160724 -410.472160724 Force two-norm initial, final = 0.545401 6.68469e-11 Force max component initial, final = 0.336635 4.48691e-11 Final line search alpha, max atom move = 1 4.48691e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61566 | 0.61566 | 0.61566 | 0.0 | 85.47 Neigh | 0.014987 | 0.014987 | 0.014987 | 0.0 | 2.08 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.52 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.07072 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 687236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687236 -410.42573 -410.42573 137.04897 -334.9847 287.40449 458.72713 -410.42573 0 687300 -410.4269 -410.4269 -24.175171 -30.089861 -29.856773 -12.578879 -410.4269 0 687400 -410.42692 -410.42692 0.65766206 -0.25256708 2.9254642 -0.69991092 -410.42692 0 687500 -410.42692 -410.42692 0.26282795 0.044993698 -0.012828414 0.75631856 -410.42692 0 687600 -410.42692 -410.42692 0.096345774 0.407415 0.10021939 -0.21859707 -410.42692 0 687700 -410.42692 -410.42692 -0.00016103164 0.0022195192 -0.0022643574 -0.00043825666 -410.42692 0 687773 -410.42692 -410.42692 1.6228954e-05 4.7664428e-05 -0.00021501119 0.00021603363 -410.42692 0 Loop time of 0.935326 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 = -410.425726743 -410.426919845 -410.426919845 Force two-norm initial, final = 0.562983 2.65488e-07 Force max component initial, final = 0.392306 1.84732e-07 Final line search alpha, max atom move = 1 1.84732e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77563 | 0.77563 | 0.77563 | 0.0 | 82.93 Neigh | 0.052622 | 0.052622 | 0.052622 | 0.0 | 5.63 Comm | 0.027779 | 0.027779 | 0.027779 | 0.0 | 2.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.06 Other | | 0.07862 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 687773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687773 -410.3796 -410.3796 158.81092 -254.88071 250.50511 480.80835 -410.3796 0 687800 -410.38075 -410.38075 6.9195871 12.552491 12.504341 -4.2980704 -410.38075 0 687900 -410.38082 -410.38082 -5.5486788 -5.629536 -4.8616795 -6.1548209 -410.38082 0 688000 -410.38082 -410.38082 -0.59592194 -0.52460042 0.34149237 -1.6046578 -410.38082 0 688100 -410.38082 -410.38082 -0.060642937 -0.032137086 -0.031484841 -0.11830688 -410.38082 0 688200 -410.38082 -410.38082 0.002184064 -0.00077770776 -0.0019511652 0.0092810649 -410.38082 0 688300 -410.38082 -410.38082 1.9930908e-05 0.00016209857 -6.1632662e-05 -4.0673188e-05 -410.38082 0 688357 -410.38082 -410.38082 1.4860112e-05 -2.9736146e-06 2.6495804e-05 2.1058148e-05 -410.38082 0 Loop time of 1.05032 on 1 procs for 584 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 = -410.379599035 -410.380819545 -410.380819545 Force two-norm initial, final = 0.532706 2.93343e-08 Force max component initial, final = 0.41123 2.26615e-08 Final line search alpha, max atom move = 1 2.26615e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87941 | 0.87941 | 0.87941 | 0.0 | 83.73 Neigh | 0.051662 | 0.051662 | 0.051662 | 0.0 | 4.92 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 1.67 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.1009 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 688357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688357 -410.33772 -410.33772 179.30193 -133.43695 206.84286 464.49988 -410.33772 0 688400 -410.33873 -410.33873 -30.941605 -87.038888 -7.2092453 1.4233177 -410.33873 0 688500 -410.33877 -410.33877 -1.2805561 -3.7221241 -1.3956636 1.2761194 -410.33877 0 688600 -410.33877 -410.33877 -0.98077851 -1.1345689 -1.829771 0.022004313 -410.33877 0 688700 -410.33877 -410.33877 -0.5241114 0.26288006 -0.18694192 -1.6482723 -410.33877 0 688800 -410.33877 -410.33877 -0.0038325437 -0.011271007 -0.00024353955 1.6915227e-05 -410.33877 0 688900 -410.33877 -410.33877 -3.3874046e-05 -3.5723981e-05 -2.9639288e-05 -3.625887e-05 -410.33877 0 689000 -410.33877 -410.33877 3.1936109e-09 4.3950116e-08 2.2276245e-08 -5.6645528e-08 -410.33877 0 689040 -410.33877 -410.33877 -1.488983e-08 -6.9243253e-08 4.4730184e-08 -2.0156422e-08 -410.33877 0 Loop time of 1.20887 on 1 procs for 683 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 = -410.337719635 -410.338773032 -410.338773032 Force two-norm initial, final = 0.46937 7.31525e-11 Force max component initial, final = 0.397327 5.92449e-11 Final line search alpha, max atom move = 1 5.92449e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95206 | 0.95206 | 0.95206 | 0.0 | 78.76 Neigh | 0.052437 | 0.052437 | 0.052437 | 0.0 | 4.34 Comm | 0.068895 | 0.068895 | 0.068895 | 0.0 | 5.70 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.1346 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 689040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689040 -410.30357 -410.30357 186.61507 -7.7508417 159.0175 408.57856 -410.30357 0 689100 -410.30432 -410.30432 -1.8026631 15.464937 -19.735015 -1.1379106 -410.30432 0 689200 -410.30433 -410.30433 0.99346031 1.9018751 0.36927727 0.70922858 -410.30433 0 689300 -410.30433 -410.30433 0.0011681249 0.0014077265 0.026933449 -0.0248368 -410.30433 0 689386 -410.30433 -410.30433 0.00031729041 0.003989957 0.0050722342 -0.00811032 -410.30433 0 Loop time of 0.654971 on 1 procs for 346 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 = -410.303572223 -410.304329745 -410.304329745 Force two-norm initial, final = 0.391581 1.45173e-05 Force max component initial, final = 0.349539 6.93823e-06 Final line search alpha, max atom move = 1 6.93823e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57834 | 0.57834 | 0.57834 | 0.0 | 88.30 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 3.02 Comm | 0.023514 | 0.023514 | 0.023514 | 0.0 | 3.59 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.03284 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 38 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 : 689386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689386 -410.27952 -410.27952 161.99846 67.468937 106.08839 312.43804 -410.27952 0 689400 -410.27986 -410.27986 -97.780608 -73.267598 -159.2163 -60.857932 -410.27986 0 689500 -410.27993 -410.27993 -1.0496728 -0.082967273 -0.73728888 -2.3287621 -410.27993 0 689600 -410.27993 -410.27993 -0.42056123 -0.13724316 -0.86256046 -0.26188008 -410.27993 0 689700 -410.27993 -410.27993 0.57129111 0.69513107 0.65962807 0.35911417 -410.27993 0 689800 -410.27993 -410.27993 -0.54106724 -0.47022199 -0.57155115 -0.58142859 -410.27993 0 689900 -410.27993 -410.27993 2.0751785e-05 -0.00023306204 -3.2882989e-05 0.00032820039 -410.27993 0 690000 -410.27993 -410.27993 -4.5638455e-06 9.7032414e-06 1.3856193e-06 -2.4780397e-05 -410.27993 0 690100 -410.27993 -410.27993 3.5503578e-08 -2.0304433e-08 2.5278907e-08 1.0153626e-07 -410.27993 0 690113 -410.27993 -410.27993 -1.4188623e-08 -1.9092694e-08 -1.7038118e-08 -6.4350563e-09 -410.27993 0 Loop time of 1.34688 on 1 procs for 727 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 = -410.279518008 -410.279926356 -410.279926356 Force two-norm initial, final = 0.299025 4.60997e-11 Force max component initial, final = 0.267328 1.63377e-11 Final line search alpha, max atom move = 1 1.63377e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 77.36 Neigh | 0.053213 | 0.053213 | 0.053213 | 0.0 | 3.95 Comm | 0.066115 | 0.066115 | 0.066115 | 0.0 | 4.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.07 Other | | 0.1845 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 690113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690113 -410.26698 -410.26698 98.038223 63.510435 46.595016 184.00922 -410.26698 0 690200 -410.2671 -410.2671 -0.65868716 -0.79822076 -1.2200845 0.042243766 -410.2671 0 690300 -410.2671 -410.2671 -0.43601162 -0.33443934 -1.05372 0.080124537 -410.2671 0 690400 -410.2671 -410.2671 -0.020090631 -0.032219835 -0.032020852 0.0039687936 -410.2671 0 690471 -410.2671 -410.2671 0.0071697436 0.0064987325 0.0080787562 0.0069317421 -410.2671 0 Loop time of 0.624217 on 1 procs for 358 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 = -410.266978052 -410.267096676 -410.267096676 Force two-norm initial, final = 0.175834 1.48416e-05 Force max component initial, final = 0.157461 6.91387e-06 Final line search alpha, max atom move = 1 6.91387e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48439 | 0.48439 | 0.48439 | 0.0 | 77.60 Neigh | 0.054568 | 0.054568 | 0.054568 | 0.0 | 8.74 Comm | 0.02589 | 0.02589 | 0.02589 | 0.0 | 4.15 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.0589 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 690471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690471 -410.26633 -410.26633 9.5396203 6.8034979 -16.467757 38.28312 -410.26633 0 690500 -410.26634 -410.26634 -2.4348752 -1.0745717 -5.7610824 -0.46897161 -410.26634 0 690600 -410.26634 -410.26634 0.23646437 0.16428466 0.45218059 0.092927866 -410.26634 0 690700 -410.26634 -410.26634 -0.53772212 -0.617387 -0.66250433 -0.33327504 -410.26634 0 690800 -410.26634 -410.26634 -0.00053023089 -0.0028974278 -0.00094251966 0.0022492548 -410.26634 0 690900 -410.26634 -410.26634 -7.7105181e-05 0.00013224215 7.2593423e-05 -0.00043615111 -410.26634 0 691000 -410.26634 -410.26634 -4.1167295e-08 -4.4851279e-08 -2.6874186e-08 -5.1776421e-08 -410.26634 0 691089 -410.26634 -410.26634 -1.3198247e-08 -3.4359846e-09 -3.0732265e-08 -5.4264919e-09 -410.26634 0 Loop time of 0.746629 on 1 procs for 618 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 = -410.266327555 -410.266341508 -410.266341508 Force two-norm initial, final = 0.0396268 2.69387e-11 Force max component initial, final = 0.0327622 2.63009e-11 Final line search alpha, max atom move = 1 2.63009e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61773 | 0.61773 | 0.61773 | 0.0 | 82.74 Neigh | 0.0039556 | 0.0039556 | 0.0039556 | 0.0 | 0.53 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 4.34 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.09179 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 691089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691089 -410.27693 -410.27693 -73.218378 -35.774554 -75.841199 -108.03938 -410.27693 0 691100 -410.27705 -410.27705 -12.820571 -6.2706737 -17.735926 -14.455113 -410.27705 0 691200 -410.27707 -410.27707 0.48452809 -0.51468512 0.22941633 1.738853 -410.27707 0 691300 -410.27707 -410.27707 0.28082171 -0.079016628 0.23647269 0.68500906 -410.27707 0 691400 -410.27707 -410.27707 0.1708466 0.055162329 -0.0085763596 0.46595384 -410.27707 0 691500 -410.27707 -410.27707 -0.20049911 -0.035376805 -0.31673752 -0.24938302 -410.27707 0 691600 -410.27707 -410.27707 -0.0094501433 -0.017768354 -0.017175607 0.006593531 -410.27707 0 691700 -410.27707 -410.27707 0.00077552046 0.00087390135 0.00088935281 0.00056330722 -410.27707 0 691797 -410.27707 -410.27707 1.8849443e-08 3.5012981e-06 -3.3089676e-06 -1.3578212e-07 -410.27707 0 Loop time of 1.1693 on 1 procs for 708 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 = -410.276928255 -410.277067515 -410.277067515 Force two-norm initial, final = 0.128636 4.37151e-09 Force max component initial, final = 0.0924592 2.99625e-09 Final line search alpha, max atom move = 1 2.99625e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 85.57 Neigh | 0.0098951 | 0.0098951 | 0.0098951 | 0.0 | 0.85 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 4.38 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.1066 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 691797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691797 -410.2975 -410.2975 -127.92681 -13.616036 -127.34721 -242.81717 -410.2975 0 691800 -410.2976 -410.2976 234.4241 -40.144869 399.67112 343.74605 -410.2976 0 691900 -410.29793 -410.29793 0.17623017 0.87227573 0.34572767 -0.6893129 -410.29793 0 692000 -410.29793 -410.29793 0.04186316 -0.17682422 -0.11116846 0.41358215 -410.29793 0 692100 -410.29793 -410.29793 -0.00021349632 0.00049393715 1.9503586e-05 -0.0011539297 -410.29793 0 692200 -410.29793 -410.29793 -1.0516188e-07 9.3369407e-06 -1.2694124e-05 3.0416977e-06 -410.29793 0 692257 -410.29793 -410.29793 -3.0916164e-07 -5.4811125e-07 -7.961945e-08 -2.9975422e-07 -410.29793 0 Loop time of 0.389452 on 1 procs for 460 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297496531 -410.297929563 -410.297929563 Force two-norm initial, final = 0.251028 5.40627e-10 Force max component initial, final = 0.207789 4.68988e-10 Final line search alpha, max atom move = 1 4.68988e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32277 | 0.32277 | 0.32277 | 0.0 | 82.88 Neigh | 0.013617 | 0.013617 | 0.013617 | 0.0 | 3.50 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 3.36 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.13 Other | | 0.03935 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 692257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692257 -410.32648 -410.32648 -156.03149 66.27745 -173.07621 -361.29571 -410.32648 0 692300 -410.32724 -410.32724 5.6283152 -10.556195 0.6122554 26.828885 -410.32724 0 692400 -410.32729 -410.32729 0.867245 -2.1976076 16.90653 -12.107187 -410.32729 0 692500 -410.32729 -410.32729 1.3302361 2.272852 0.39164603 1.3262103 -410.32729 0 692600 -410.32729 -410.32729 -0.38088564 -1.8397316 0.28849482 0.40857985 -410.32729 0 692700 -410.32729 -410.32729 0.032046385 0.034081618 0.062116915 -5.9378879e-05 -410.32729 0 692718 -410.32729 -410.32729 0.063942417 0.055476974 0.072916623 0.063433654 -410.32729 0 Loop time of 0.742312 on 1 procs for 461 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 = -410.326479724 -410.327288385 -410.327288385 Force two-norm initial, final = 0.36608 9.56429e-05 Force max component initial, final = 0.309144 6.23861e-05 Final line search alpha, max atom move = 1 6.23861e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62668 | 0.62668 | 0.62668 | 0.0 | 84.42 Neigh | 0.042248 | 0.042248 | 0.042248 | 0.0 | 5.69 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.07 Other | | 0.05738 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 92 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 : 692718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692718 -410.36196 -410.36196 -170.42707 160.39974 -216.28294 -455.398 -410.36196 0 692800 -410.36312 -410.36312 3.9901966 6.2033488 5.9408597 -0.17361886 -410.36312 0 692900 -410.36313 -410.36313 -1.601218 -2.088717 -2.0437467 -0.67119041 -410.36313 0 693000 -410.36313 -410.36313 0.74977574 1.2365345 0.28548331 0.7273094 -410.36313 0 693100 -410.36313 -410.36313 -0.33541518 -0.28056605 -0.43785347 -0.28782604 -410.36313 0 693183 -410.36313 -410.36313 0.0015337238 0.0021232767 0.0010531383 0.0014247564 -410.36313 0 Loop time of 0.600924 on 1 procs for 465 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 = -410.361956898 -410.363134499 -410.363134499 Force two-norm initial, final = 0.471869 2.89489e-06 Force max component initial, final = 0.389613 1.816e-06 Final line search alpha, max atom move = 1 1.816e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50284 | 0.50284 | 0.50284 | 0.0 | 83.68 Neigh | 0.043565 | 0.043565 | 0.043565 | 0.0 | 7.25 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 2.35 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.08 Other | | 0.03981 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 693183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693183 -410.40098 -410.40098 -174.94636 236.63678 -256.70559 -504.77026 -410.40098 0 693200 -410.40221 -410.40221 20.519834 19.889646 18.652285 23.017572 -410.40221 0 693300 -410.40237 -410.40237 4.1916743 1.723781 14.838964 -3.9877217 -410.40237 0 693400 -410.40237 -410.40237 -1.6892003 -0.35243679 -2.6563541 -2.0588101 -410.40237 0 693500 -410.40237 -410.40237 -0.44673246 -0.73786418 0.0068158299 -0.60914904 -410.40237 0 693600 -410.40237 -410.40237 0.64377548 0.6562477 0.47000964 0.80506911 -410.40237 0 693700 -410.40237 -410.40237 -5.478722e-05 0.0078282594 0.0046038565 -0.012596478 -410.40237 0 693800 -410.40237 -410.40237 -0.00088906731 -0.001010076 -0.00029988195 -0.001357244 -410.40237 0 693900 -410.40237 -410.40237 -2.9838774e-05 -3.3849973e-05 -2.5089416e-05 -3.0576933e-05 -410.40237 0 694000 -410.40237 -410.40237 1.274218e-09 1.7133697e-08 4.3062602e-09 -1.7617303e-08 -410.40237 0 694068 -410.40237 -410.40237 -4.8987965e-09 -4.8883173e-09 -4.9801399e-09 -4.8279324e-09 -410.40237 0 Loop time of 1.25525 on 1 procs for 885 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400983494 -410.402374541 -410.402374541 Force two-norm initial, final = 0.543425 8.01001e-12 Force max component initial, final = 0.431789 4.25994e-12 Final line search alpha, max atom move = 1 4.25994e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 83.24 Neigh | 0.03213 | 0.03213 | 0.03213 | 0.0 | 2.56 Comm | 0.041564 | 0.041564 | 0.041564 | 0.0 | 3.31 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1356 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 694068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694068 -410.43887 -410.43887 -160.3647 289.76047 -289.49763 -481.35694 -410.43887 0 694100 -410.44007 -410.44007 -8.6614072 20.152623 41.747603 -87.884447 -410.44007 0 694200 -410.44014 -410.44014 4.0421588 6.7900546 -4.3837079 9.7201298 -410.44014 0 694300 -410.44014 -410.44014 0.80449461 1.358531 0.69098164 0.36397124 -410.44014 0 694400 -410.44014 -410.44014 -0.29974147 -0.27042292 0.23963116 -0.86843266 -410.44014 0 694500 -410.44014 -410.44014 0.006714662 0.0034520028 0.010174407 0.0065175757 -410.44014 0 694600 -410.44014 -410.44014 0.00073749309 0.00078408162 4.0297827e-05 0.0013880998 -410.44014 0 694700 -410.44014 -410.44014 -3.7827992e-08 4.0126457e-07 -1.7652187e-06 1.2504701e-06 -410.44014 0 694800 -410.44014 -410.44014 -1.0565759e-08 2.2646878e-07 -1.519176e-07 -1.0624845e-07 -410.44014 0 694900 -410.44014 -410.44014 -4.4277776e-10 9.2293441e-08 3.2896181e-09 -9.6911393e-08 -410.44014 0 694958 -410.44014 -410.44014 1.5536548e-10 1.4112111e-10 3.7342486e-09 -3.4092733e-09 -410.44014 0 Loop time of 1.44893 on 1 procs for 890 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 = -410.438873899 -410.440143909 -410.440143909 Force two-norm initial, final = 0.556219 5.46319e-12 Force max component initial, final = 0.411697 3.19391e-12 Final line search alpha, max atom move = 1 3.19391e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 78.76 Neigh | 0.014965 | 0.014965 | 0.014965 | 0.0 | 1.03 Comm | 0.082288 | 0.082288 | 0.082288 | 0.0 | 5.68 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.07 Other | | 0.2093 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 694958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694958 -410.46898 -410.46898 -116.44582 324.06704 -308.97992 -364.42457 -410.46898 0 695000 -410.46974 -410.46974 0.99259868 5.3397464 2.0874867 -4.4494371 -410.46974 0 695100 -410.46977 -410.46977 -0.24069133 -0.21566051 -0.24964091 -0.25677256 -410.46977 0 695200 -410.46977 -410.46977 -0.041128178 -0.096164886 -0.041479089 0.014259439 -410.46977 0 695300 -410.46977 -410.46977 -0.0029506019 -0.0064067483 0.002400536 -0.0048455933 -410.46977 0 695400 -410.46977 -410.46977 -8.223378e-07 6.2025929e-08 2.0423245e-06 -4.5713638e-06 -410.46977 0 695500 -410.46977 -410.46977 6.4239581e-09 -1.0469703e-08 -2.425493e-08 5.3996507e-08 -410.46977 0 695554 -410.46977 -410.46977 2.0335559e-09 4.7175902e-09 5.8074896e-09 -4.424412e-09 -410.46977 0 Loop time of 1.00305 on 1 procs for 596 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 = -410.468980579 -410.46976702 -410.46976702 Force two-norm initial, final = 0.503822 1.34216e-11 Force max component initial, final = 0.311642 4.96689e-12 Final line search alpha, max atom move = 1 4.96689e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80875 | 0.80875 | 0.80875 | 0.0 | 80.63 Neigh | 0.040697 | 0.040697 | 0.040697 | 0.0 | 4.06 Comm | 0.041807 | 0.041807 | 0.041807 | 0.0 | 4.17 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.111 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 32 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 : 695554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695554 -410.48353 -410.48353 -41.479649 337.33389 -310.38626 -151.38658 -410.48353 0 695600 -410.48376 -410.48376 -1.677688 -3.0242274 -0.14415875 -1.8646778 -410.48376 0 695700 -410.48377 -410.48377 0.95958176 -0.044607561 1.8017995 1.1215533 -410.48377 0 695800 -410.48377 -410.48377 1.1545406 1.5236107 -0.19796314 2.1379743 -410.48377 0 695900 -410.48377 -410.48377 0.44804792 0.31910348 0.39997416 0.62506614 -410.48377 0 696000 -410.48377 -410.48377 -0.47245845 0.11886609 -0.32108666 -1.2151548 -410.48377 0 696100 -410.48377 -410.48377 -0.19313957 -0.21177166 -0.29361278 -0.074034277 -410.48377 0 696200 -410.48377 -410.48377 -0.010120997 0.0033517384 -0.01856276 -0.015151968 -410.48377 0 696300 -410.48377 -410.48377 0.00018510332 0.0018310368 -0.0015679713 0.00029224452 -410.48377 0 696400 -410.48377 -410.48377 1.6972109e-05 2.0333213e-05 1.9721239e-05 1.0861875e-05 -410.48377 0 696500 -410.48377 -410.48377 -6.7547263e-10 -2.3498003e-09 7.5170367e-10 -4.2832128e-10 -410.48377 0 696513 -410.48377 -410.48377 3.0712988e-09 4.2443487e-09 5.9542254e-09 -9.846776e-10 -410.48377 0 Loop time of 0.995664 on 1 procs for 959 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 = -410.483529226 -410.483767248 -410.483767248 Force two-norm initial, final = 0.415593 9.76251e-12 Force max component initial, final = 0.288445 5.09239e-12 Final line search alpha, max atom move = 1 5.09239e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80406 | 0.80406 | 0.80406 | 0.0 | 80.76 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 3.19 Comm | 0.058622 | 0.058622 | 0.058622 | 0.0 | 5.89 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.11 Other | | 0.09996 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 696513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696513 -410.47559 -410.47559 56.853596 322.42946 -290.88496 139.01629 -410.47559 0 696600 -410.47578 -410.47578 0.8284419 -0.8499218 1.5059177 1.8293298 -410.47578 0 696700 -410.47578 -410.47578 0.60267872 1.8143447 -0.48431898 0.47801047 -410.47578 0 696800 -410.47578 -410.47578 0.25882908 0.33656095 0.0025534967 0.43737278 -410.47578 0 696900 -410.47578 -410.47578 0.11050863 0.11948539 0.11664585 0.095394649 -410.47578 0 697000 -410.47578 -410.47578 -0.00082198057 4.8927917e-05 -8.7548851e-05 -0.0024273208 -410.47578 0 697100 -410.47578 -410.47578 5.2027556e-05 9.9598883e-05 0.00011172756 -5.5243776e-05 -410.47578 0 697200 -410.47578 -410.47578 1.5950065e-05 1.6783592e-05 1.6490476e-05 1.4576126e-05 -410.47578 0 697300 -410.47578 -410.47578 -3.8447581e-08 -2.7722769e-08 -4.7866701e-08 -3.9753273e-08 -410.47578 0 697328 -410.47578 -410.47578 5.1104759e-09 4.5711377e-09 -3.1890766e-09 1.3949367e-08 -410.47578 0 Loop time of 1.10632 on 1 procs for 815 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 = -410.475591269 -410.475783989 -410.475783989 Force two-norm initial, final = 0.392137 1.51022e-11 Force max component initial, final = 0.27569 1.1927e-11 Final line search alpha, max atom move = 1 1.1927e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96254 | 0.96254 | 0.96254 | 0.0 | 87.00 Neigh | 0.0056961 | 0.0056961 | 0.0056961 | 0.0 | 0.51 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 1.96 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.08 Other | | 0.1154 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 697328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697328 -410.44154 -410.44154 165.1233 278.31525 -249.8135 466.86814 -410.44154 0 697400 -410.44265 -410.44265 8.3154239 28.670662 -5.4909379 1.7665477 -410.44265 0 697500 -410.44266 -410.44266 0.051259655 -0.029375992 0.25880415 -0.075649198 -410.44266 0 697600 -410.44266 -410.44266 0.95824688 1.6217758 0.49132975 0.76163511 -410.44266 0 697700 -410.44266 -410.44266 -0.0084613706 -0.74879928 0.35419595 0.36921923 -410.44266 0 697800 -410.44266 -410.44266 0.0020283035 0.00079518599 0.0027960297 0.0024936949 -410.44266 0 697876 -410.44266 -410.44266 0.00085616396 0.00063846733 0.002902207 -0.00097218245 -410.44266 0 Loop time of 0.659864 on 1 procs for 548 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 = -410.441538388 -410.442661611 -410.442661611 Force two-norm initial, final = 0.527219 2.68933e-06 Force max component initial, final = 0.399209 2.48254e-06 Final line search alpha, max atom move = 1 2.48254e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54209 | 0.54209 | 0.54209 | 0.0 | 82.15 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 4.81 Comm | 0.016894 | 0.016894 | 0.016894 | 0.0 | 2.56 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.06841 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 45 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 : 697876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697876 -410.38251 -410.38251 263.45837 208.18118 -193.22633 775.42025 -410.38251 0 697900 -410.38521 -410.38521 14.133479 109.78409 29.411754 -96.795406 -410.38521 0 698000 -410.38544 -410.38544 0.31057615 -1.7260066 1.1303291 1.527406 -410.38544 0 698100 -410.38544 -410.38544 -0.018282089 -0.027291552 -0.054847516 0.027292802 -410.38544 0 698178 -410.38544 -410.38544 0.0023754419 0.003199263 0.0021044881 0.0018225747 -410.38544 0 Loop time of 0.570146 on 1 procs for 302 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 = -410.382508753 -410.385443156 -410.385443156 Force two-norm initial, final = 0.738554 7.12298e-06 Force max component initial, final = 0.663134 2.73653e-06 Final line search alpha, max atom move = 1 2.73653e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41876 | 0.41876 | 0.41876 | 0.0 | 73.45 Neigh | 0.053631 | 0.053631 | 0.053631 | 0.0 | 9.41 Comm | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 1.74 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.06 Other | | 0.08749 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 698178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698178 -410.30365 -410.30365 334.46914 120.54363 -131.40689 1014.2707 -410.30365 0 698200 -410.30821 -410.30821 -7.8677018 -12.902025 12.799643 -23.500723 -410.30821 0 698300 -410.30859 -410.30859 0.87529427 5.6729875 -5.501018 2.4539133 -410.30859 0 698400 -410.30859 -410.30859 0.53652229 0.90356223 1.0725349 -0.36653025 -410.30859 0 698500 -410.30859 -410.30859 0.45655852 -0.1548461 1.263228 0.26129363 -410.30859 0 698553 -410.30859 -410.30859 -0.057335595 -0.023408805 -0.067754062 -0.08084392 -410.30859 0 Loop time of 0.561597 on 1 procs for 375 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 = -410.303645691 -410.308589454 -410.308589454 Force two-norm initial, final = 0.9273 0.00013779 Force max component initial, final = 0.86758 6.91372e-05 Final line search alpha, max atom move = 1 6.91372e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44858 | 0.44858 | 0.44858 | 0.0 | 79.88 Neigh | 0.065734 | 0.065734 | 0.065734 | 0.0 | 11.70 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 2.35 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.03352 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 86 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 : 698553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698553 -410.21177 -410.21177 375.33791 31.386717 -73.27755 1167.9046 -410.21177 0 698600 -410.21804 -410.21804 -9.2279253 -20.756885 -13.435158 6.508267 -410.21804 0 698700 -410.21826 -410.21826 -0.18475419 1.3384273 -2.4617155 0.56902563 -410.21826 0 698800 -410.21826 -410.21826 0.67078567 0.81701381 0.3468443 0.8484989 -410.21826 0 698900 -410.21826 -410.21826 0.24726417 -0.1221953 0.29272121 0.57126659 -410.21826 0 699000 -410.21826 -410.21826 0.019078043 0.006143508 0.03890626 0.012184361 -410.21826 0 699100 -410.21826 -410.21826 0.00045465972 0.00048934373 0.00048133403 0.0003933014 -410.21826 0 699143 -410.21826 -410.21826 -1.4187442e-05 2.9730694e-06 -2.0728774e-05 -2.4806622e-05 -410.21826 0 Loop time of 0.881955 on 1 procs for 590 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 = -410.211774345 -410.218257745 -410.218257745 Force two-norm initial, final = 1.05778 8.97572e-08 Force max component initial, final = 0.999257 2.12199e-08 Final line search alpha, max atom move = 1 2.12199e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71466 | 0.71466 | 0.71466 | 0.0 | 81.03 Neigh | 0.035327 | 0.035327 | 0.035327 | 0.0 | 4.01 Comm | 0.033426 | 0.033426 | 0.033426 | 0.0 | 3.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.07 Other | | 0.09784 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 699143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699143 -410.11369 -410.11369 395.58083 -41.860904 -25.920743 1254.5241 -410.11369 0 699200 -410.12087 -410.12087 -24.845346 3.5197228 -66.949275 -11.106485 -410.12087 0 699300 -410.12101 -410.12101 2.6838402 -1.494967 4.6194794 4.9270082 -410.12101 0 699400 -410.12101 -410.12101 0.3422826 0.43272043 -0.45747462 1.051602 -410.12101 0 699500 -410.12101 -410.12101 -0.29136296 -0.30968534 0.051595753 -0.61599929 -410.12101 0 699600 -410.12101 -410.12101 0.018507098 -0.056917772 0.05462811 0.057810954 -410.12101 0 699648 -410.12101 -410.12101 0.0022844914 0.0033625136 0.00012819542 0.0033627651 -410.12101 0 Loop time of 0.709219 on 1 procs for 505 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 = -410.113689399 -410.121014235 -410.121014235 Force two-norm initial, final = 1.13533 8.59794e-06 Force max component initial, final = 1.07368 2.87931e-06 Final line search alpha, max atom move = 1 2.87931e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55272 | 0.55272 | 0.55272 | 0.0 | 77.93 Neigh | 0.064446 | 0.064446 | 0.064446 | 0.0 | 9.09 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.15 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.0761 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 58 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 : 699648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699648 -410.01563 -410.01563 400.71804 -92.785966 3.5319984 1291.4081 -410.01563 0 699700 -410.02299 -410.02299 -0.60774305 -14.344126 5.9640673 6.5568293 -410.02299 0 699800 -410.0231 -410.0231 2.8295162 -11.480361 17.344635 2.6242739 -410.0231 0 699900 -410.02311 -410.02311 -0.14349547 -0.18306452 -1.2634701 1.0160482 -410.02311 0 700000 -410.02311 -410.02311 -0.45576994 -1.0682259 -0.11486127 -0.18422262 -410.02311 0 700100 -410.02311 -410.02311 0.1507339 -0.067156957 0.45254041 0.066818263 -410.02311 0 700200 -410.02311 -410.02311 0.0008386529 0.00037727056 0.00072725331 0.0014114348 -410.02311 0 700300 -410.02311 -410.02311 1.3332092e-05 -2.7684726e-05 -6.0821548e-05 0.00012850255 -410.02311 0 700400 -410.02311 -410.02311 6.658519e-08 4.2173627e-08 6.259951e-08 9.4982433e-08 -410.02311 0 700471 -410.02311 -410.02311 1.4202201e-08 4.6206963e-08 1.1800287e-09 -4.780389e-09 -410.02311 0 Loop time of 1.02448 on 1 procs for 823 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 = -410.015632314 -410.023113444 -410.023113444 Force two-norm initial, final = 1.16885 4.04589e-11 Force max component initial, final = 1.10559 3.95801e-11 Final line search alpha, max atom move = 1 3.95801e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85431 | 0.85431 | 0.85431 | 0.0 | 83.39 Neigh | 0.035499 | 0.035499 | 0.035499 | 0.0 | 3.47 Comm | 0.051671 | 0.051671 | 0.051671 | 0.0 | 5.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.08201 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 700471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700471 -409.9228 -409.9228 387.82471 -126.01263 13.847837 1275.6389 -409.9228 0 700500 -409.92945 -409.92945 20.789897 -21.490418 36.936067 46.924044 -409.92945 0 700600 -409.92979 -409.92979 2.3598565 -4.5156688 6.5156457 5.0795928 -409.92979 0 700700 -409.92979 -409.92979 -1.3525856 -1.8209501 -1.1982545 -1.0385523 -409.92979 0 700800 -409.9298 -409.9298 -0.19575167 0.23034967 -0.35395645 -0.46364823 -409.9298 0 700900 -409.9298 -409.9298 -0.0057287062 -0.0082381634 -0.0063662194 -0.002581736 -409.9298 0 701000 -409.9298 -409.9298 -0.00089362174 0.00010939835 -0.0012670919 -0.0015231717 -409.9298 0 701022 -409.9298 -409.9298 -3.7435387e-06 4.6356142e-06 -1.3322866e-05 -2.5433645e-06 -409.9298 0 Loop time of 0.535903 on 1 procs for 551 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 = -409.922801765 -409.929795978 -409.929795978 Force two-norm initial, final = 1.15408 5.85258e-08 Force max component initial, final = 1.09245 1.17507e-08 Final line search alpha, max atom move = 1 1.17507e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43235 | 0.43235 | 0.43235 | 0.0 | 80.68 Neigh | 0.038182 | 0.038182 | 0.038182 | 0.0 | 7.12 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 3.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.04766 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 701022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701022 -409.91381 -409.91381 78.669655 23.379174 -43.376738 256.00653 -409.91381 0 701100 -409.91404 -409.91404 -5.2429937 5.9586231 -0.09896759 -21.588637 -409.91404 0 701200 -409.91404 -409.91404 1.4103692 0.80256058 1.7154191 1.7131278 -409.91404 0 701300 -409.91404 -409.91404 0.0035793208 -0.01555609 0.012302603 0.013991449 -409.91404 0 701400 -409.91404 -409.91404 -0.00028370592 -0.0025464927 0.0020486218 -0.00035324689 -409.91404 0 701500 -409.91404 -409.91404 2.3811557e-07 -1.7580493e-07 7.0105458e-07 1.8909706e-07 -409.91404 0 701600 -409.91404 -409.91404 -1.1883128e-08 -1.7590422e-08 -1.1816849e-08 -6.2421146e-09 -409.91404 0 701670 -409.91404 -409.91404 1.1110736e-08 1.7848102e-08 1.3894444e-08 1.5896631e-09 -409.91404 0 Loop time of 1.00031 on 1 procs for 648 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 = -409.913809923 -409.914040726 -409.914040726 Force two-norm initial, final = 0.230647 2.02849e-11 Force max component initial, final = 0.219314 1.52911e-11 Final line search alpha, max atom move = 1 1.52911e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8171 | 0.8171 | 0.8171 | 0.0 | 81.68 Neigh | 0.017324 | 0.017324 | 0.017324 | 0.0 | 1.73 Comm | 0.060816 | 0.060816 | 0.060816 | 0.0 | 6.08 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.1043 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 701670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701670 -409.82298 -409.82298 373.06575 -124.61346 22.116328 1221.6944 -409.82298 0 701700 -409.82883 -409.82883 -14.360229 -13.358437 0.94686099 -30.669112 -409.82883 0 701800 -409.82915 -409.82915 -0.75316998 -5.0502309 -0.074074488 2.8647955 -409.82915 0 701900 -409.82915 -409.82915 -0.35649849 -0.28055657 -0.18261271 -0.60632618 -409.82915 0 702000 -409.82915 -409.82915 -0.0087057707 0.1927203 -0.054288229 -0.16454938 -409.82915 0 702100 -409.82915 -409.82915 -0.00046017186 -0.0013969845 -0.0033737169 0.0033901858 -409.82915 0 702200 -409.82915 -409.82915 -7.2125644e-05 -4.4646507e-05 -4.0893305e-05 -0.00013083712 -409.82915 0 702291 -409.82915 -409.82915 1.8269061e-06 3.3308016e-05 1.5045033e-05 -4.2872331e-05 -409.82915 0 Loop time of 1.13942 on 1 procs for 621 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 = -409.822983702 -409.829148835 -409.829148835 Force two-norm initial, final = 1.10297 4.92481e-08 Force max component initial, final = 1.04667 3.6725e-08 Final line search alpha, max atom move = 1 3.6725e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9839 | 0.9839 | 0.9839 | 0.0 | 86.35 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 2.80 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 1.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.1033 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 702291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702291 -409.75013 -409.75013 317.3373 -143.26881 16.227077 1079.0536 -409.75013 0 702300 -409.75379 -409.75379 -292.84093 -606.7966 95.102566 -366.82874 -409.75379 0 702400 -409.75486 -409.75486 4.0936676 -3.6317535 12.921166 2.9915898 -409.75486 0 702500 -409.75487 -409.75487 -1.5438035 -0.14380799 -1.8974995 -2.590103 -409.75487 0 702600 -409.75487 -409.75487 -0.0035289604 0.049077459 -0.14319703 0.083532689 -409.75487 0 702700 -409.75487 -409.75487 -1.7444456e-05 0.00040835788 -0.00021016152 -0.00025052973 -409.75487 0 702800 -409.75487 -409.75487 5.0188463e-08 8.7755339e-08 2.4126901e-08 3.8683148e-08 -409.75487 0 702847 -409.75487 -409.75487 6.0650341e-08 2.0036877e-08 2.9477159e-08 1.3243699e-07 -409.75487 0 Loop time of 0.942707 on 1 procs for 556 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 = -409.750132511 -409.754873962 -409.754873962 Force two-norm initial, final = 0.976485 1.1856e-10 Force max component initial, final = 0.924765 1.13486e-10 Final line search alpha, max atom move = 1 1.13486e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76936 | 0.76936 | 0.76936 | 0.0 | 81.61 Neigh | 0.057009 | 0.057009 | 0.057009 | 0.0 | 6.05 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 4.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.07162 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 702847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702847 -409.68831 -409.68831 259.72146 -140.92612 10.222344 909.86816 -409.68831 0 702900 -409.69158 -409.69158 -10.902781 -18.727345 3.2146676 -17.195664 -409.69158 0 703000 -409.69167 -409.69167 -3.2713829 -9.3291753 -4.446076 3.9611028 -409.69167 0 703100 -409.69168 -409.69168 0.59772458 0.49761154 0.67544664 0.62011556 -409.69168 0 703200 -409.69168 -409.69168 0.32087742 0.30272454 0.37542271 0.284485 -409.69168 0 703300 -409.69168 -409.69168 -0.01020817 -0.033810875 0.00033964603 0.0028467179 -409.69168 0 703400 -409.69168 -409.69168 -0.00035248964 -0.00032255363 0.0015726456 -0.0023075609 -409.69168 0 703450 -409.69168 -409.69168 -0.0013765175 -0.0018801241 -0.0013485539 -0.0009008746 -409.69168 0 Loop time of 0.533228 on 1 procs for 603 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 = -409.688306847 -409.691676579 -409.691676579 Force two-norm initial, final = 0.825653 2.17191e-06 Force max component initial, final = 0.779994 1.61236e-06 Final line search alpha, max atom move = 1 1.61236e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43946 | 0.43946 | 0.43946 | 0.0 | 82.42 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 4.31 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05227 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 703450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703450 -409.63738 -409.63738 213.82267 -103.61116 8.609578 736.46958 -409.63738 0 703500 -409.63954 -409.63954 6.0698796 -7.1713236 15.973484 9.4074788 -409.63954 0 703600 -409.63961 -409.63961 0.64390989 0.28949304 0.71054637 0.93169027 -409.63961 0 703700 -409.63961 -409.63961 0.16375439 0.25690488 0.57235477 -0.33799649 -409.63961 0 703800 -409.63961 -409.63961 0.0057042123 0.002889255 0.013548964 0.00067441762 -409.63961 0 703900 -409.63961 -409.63961 -1.5217454e-06 -3.9639094e-06 -3.4386799e-06 2.8373532e-06 -409.63961 0 703927 -409.63961 -409.63961 2.5617364e-09 4.7270169e-07 2.5644038e-06 -3.0294203e-06 -409.63961 0 Loop time of 0.514925 on 1 procs for 477 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 = -409.637384265 -409.639613251 -409.639613251 Force two-norm initial, final = 0.66735 3.74269e-09 Force max component initial, final = 0.631497 2.59743e-09 Final line search alpha, max atom move = 1 2.59743e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40297 | 0.40297 | 0.40297 | 0.0 | 78.26 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 3.49 Comm | 0.013382 | 0.013382 | 0.013382 | 0.0 | 2.60 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.10 Other | | 0.07999 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 703927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703927 -409.59756 -409.59756 175.66699 -46.537551 9.8475109 563.69101 -409.59756 0 704000 -409.59887 -409.59887 -12.019363 -34.439249 7.5426877 -9.1615284 -409.59887 0 704100 -409.59889 -409.59889 -0.13155383 -0.71157935 0.47362758 -0.15670973 -409.59889 0 704200 -409.59889 -409.59889 -0.038649433 -0.1928091 0.13813309 -0.061272286 -409.59889 0 704300 -409.59889 -409.59889 0.0045129834 -0.033054823 -0.0034893816 0.050083155 -409.59889 0 704400 -409.59889 -409.59889 0.00065297355 0.0006782416 0.00059859592 0.00068208313 -409.59889 0 704500 -409.59889 -409.59889 3.7193506e-06 1.5375526e-05 7.1710829e-06 -1.1388557e-05 -409.59889 0 704600 -409.59889 -409.59889 9.429082e-08 2.5266841e-07 1.4302029e-07 -1.1281624e-07 -409.59889 0 704612 -409.59889 -409.59889 2.5369316e-09 2.6889889e-10 1.3940176e-09 5.9478782e-09 -409.59889 0 Loop time of 1.17822 on 1 procs for 685 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 = -409.597556167 -409.59888898 -409.59888898 Force two-norm initial, final = 0.508316 8.5057e-12 Force max component initial, final = 0.483442 5.10093e-12 Final line search alpha, max atom move = 1 5.10093e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98973 | 0.98973 | 0.98973 | 0.0 | 84.00 Neigh | 0.07121 | 0.07121 | 0.07121 | 0.0 | 6.04 Comm | 0.031376 | 0.031376 | 0.031376 | 0.0 | 2.66 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.08502 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 704612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704612 -409.56942 -409.56942 131.10962 -3.1414092 8.4937978 387.97646 -409.56942 0 704700 -409.57007 -409.57007 -0.19753793 0.24059215 1.0684244 -1.9016303 -409.57007 0 704800 -409.57007 -409.57007 1.532088 1.4255154 1.510658 1.6600907 -409.57007 0 704900 -409.57007 -409.57007 -0.22738457 0.33054451 -0.35642751 -0.65627071 -409.57007 0 705000 -409.57007 -409.57007 0.0019204447 0.027962105 -0.013304552 -0.0088962189 -409.57007 0 705100 -409.57007 -409.57007 0.00012221053 -8.6275028e-05 0.00039631896 5.6587668e-05 -409.57007 0 705200 -409.57007 -409.57007 1.4862641e-05 1.4771065e-05 1.3673531e-05 1.6143328e-05 -409.57007 0 705268 -409.57007 -409.57007 2.3396319e-07 5.5761633e-07 2.3874677e-07 -9.4473523e-08 -409.57007 0 Loop time of 0.589774 on 1 procs for 656 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 = -409.569420115 -409.570073036 -409.570073036 Force two-norm initial, final = 0.34932 5.38264e-10 Force max component initial, final = 0.332798 4.78375e-10 Final line search alpha, max atom move = 1 4.78375e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49086 | 0.49086 | 0.49086 | 0.0 | 83.23 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.24 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.29 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05955 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 705268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705268 -409.55392 -409.55392 74.75277 13.188434 1.7864736 209.2834 -409.55392 0 705300 -409.55411 -409.55411 2.2083134 3.1285144 2.07766 1.4187657 -409.55411 0 705400 -409.55412 -409.55412 0.27219485 0.13664022 0.60599381 0.073950516 -409.55412 0 705500 -409.55412 -409.55412 0.050174964 0.047329933 0.047643568 0.055551392 -409.55412 0 705600 -409.55412 -409.55412 0.0017943912 0.0030805289 0.0028261437 -0.00052349918 -409.55412 0 705617 -409.55412 -409.55412 -0.0041363969 0.011656096 -0.040100887 0.0160356 -409.55412 0 Loop time of 0.548491 on 1 procs for 349 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 = -409.553918676 -409.554120684 -409.554120684 Force two-norm initial, final = 0.189245 3.89271e-05 Force max component initial, final = 0.179541 3.44046e-05 Final line search alpha, max atom move = 1 3.44046e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4648 | 0.4648 | 0.4648 | 0.0 | 84.74 Neigh | 0.012564 | 0.012564 | 0.012564 | 0.0 | 2.29 Comm | 0.009969 | 0.009969 | 0.009969 | 0.0 | 1.82 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.07 Other | | 0.06072 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 705617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705617 -409.55187 -409.55187 12.059631 14.2406 -9.9820315 31.920325 -409.55187 0 705700 -409.55188 -409.55188 -1.6649391 -2.2355009 -0.87712196 -1.8821945 -409.55188 0 705800 -409.55188 -409.55188 -1.4099999 -2.0760663 -1.2052413 -0.94869206 -409.55188 0 705900 -409.55188 -409.55188 -0.54999825 -0.49971943 -0.40945885 -0.74081646 -409.55188 0 706000 -409.55188 -409.55188 -0.051118792 -0.044416997 -0.057389529 -0.051549849 -409.55188 0 706100 -409.55188 -409.55188 0.0010105485 -0.0004562089 0.0013934712 0.0020943834 -409.55188 0 706200 -409.55188 -409.55188 -4.1880924e-05 -7.3698003e-05 6.7649924e-06 -5.8709762e-05 -409.55188 0 706300 -409.55188 -409.55188 2.8517159e-07 8.0148858e-07 -5.9954398e-07 6.5357018e-07 -409.55188 0 706400 -409.55188 -409.55188 1.0492005e-07 1.3057514e-07 9.1675949e-08 9.2509059e-08 -409.55188 0 706469 -409.55188 -409.55188 -1.4973541e-09 -1.9891213e-09 -4.3325162e-09 1.8295753e-09 -409.55188 0 Loop time of 1.35796 on 1 procs for 852 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 = -409.551868182 -409.55188218 -409.55188218 Force two-norm initial, final = 0.0349101 5.27079e-12 Force max component initial, final = 0.0273859 3.71715e-12 Final line search alpha, max atom move = 1 3.71715e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 84.16 Neigh | 0.0070493 | 0.0070493 | 0.0070493 | 0.0 | 0.52 Comm | 0.071599 | 0.071599 | 0.071599 | 0.0 | 5.27 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.1354 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 706469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706469 -409.56328 -409.56328 -50.779008 11.166173 -22.042279 -141.46092 -409.56328 0 706500 -409.56338 -409.56338 -20.50101 -13.499975 -13.747695 -34.25536 -409.56338 0 706600 -409.56338 -409.56338 0.094776402 0.16330586 0.65887117 -0.53784782 -409.56338 0 706700 -409.56338 -409.56338 0.048377219 0.5995665 -0.37564169 -0.078793156 -409.56338 0 706800 -409.56338 -409.56338 0.20217278 0.54803132 0.0063748644 0.052112148 -409.56338 0 706900 -409.56338 -409.56338 0.020403101 0.031671456 0.0095357683 0.02000208 -409.56338 0 707000 -409.56338 -409.56338 0.00070640868 0.000606536 0.00070668281 0.00080600724 -409.56338 0 707100 -409.56338 -409.56338 1.2336984e-05 1.6407254e-05 1.7547791e-05 3.0559082e-06 -409.56338 0 707200 -409.56338 -409.56338 6.5161774e-08 -3.665252e-07 3.5265085e-08 5.2674544e-07 -409.56338 0 707201 -409.56338 -409.56338 -1.4843294e-07 -2.5717327e-07 -5.9512533e-09 -1.8217429e-07 -409.56338 0 Loop time of 0.789105 on 1 procs for 732 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563282657 -409.563383893 -409.563383893 Force two-norm initial, final = 0.129924 2.793e-10 Force max component initial, final = 0.121367 2.2063e-10 Final line search alpha, max atom move = 1 2.2063e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68104 | 0.68104 | 0.68104 | 0.0 | 86.30 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 1.40 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.57 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.07578 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 707201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707201 -409.5873 -409.5873 -109.64408 12.557715 -29.630851 -311.8591 -409.5873 0 707300 -409.58774 -409.58774 -7.2157039 -3.7091311 -13.683939 -4.2540417 -409.58774 0 707400 -409.58775 -409.58775 -0.76631632 0.41327624 -0.010774567 -2.7014506 -409.58775 0 707500 -409.58775 -409.58775 -0.93614402 -1.8857143 -0.61159081 -0.31112694 -409.58775 0 707600 -409.58775 -409.58775 0.32409941 0.23961312 0.34459082 0.38809429 -409.58775 0 707700 -409.58775 -409.58775 -0.0010811464 0.013232271 -0.01118868 -0.0052870307 -409.58775 0 707800 -409.58775 -409.58775 -2.4866977e-05 0.00021190898 -2.950627e-05 -0.00025700364 -409.58775 0 707900 -409.58775 -409.58775 5.0209372e-05 6.5116466e-06 0.00010452218 3.9594284e-05 -409.58775 0 707945 -409.58775 -409.58775 2.8679649e-08 2.7712149e-06 3.260509e-06 -5.9456849e-06 -409.58775 0 Loop time of 0.926956 on 1 procs for 744 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 = -409.587295762 -409.587747803 -409.587747803 Force two-norm initial, final = 0.282412 6.96301e-09 Force max component initial, final = 0.267548 5.10091e-09 Final line search alpha, max atom move = 1 5.10091e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77828 | 0.77828 | 0.77828 | 0.0 | 83.96 Neigh | 0.034734 | 0.034734 | 0.034734 | 0.0 | 3.75 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 2.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.09212 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 707945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707945 -409.62288 -409.62288 -158.48758 36.570698 -30.832876 -481.20056 -409.62288 0 708000 -409.6239 -409.6239 6.2669837 11.297437 4.7940915 2.7094223 -409.6239 0 708100 -409.62392 -409.62392 3.1586112 5.9537609 4.5759333 -1.0538606 -409.62392 0 708200 -409.62392 -409.62392 3.2755161 -0.94223458 7.3338045 3.4349782 -409.62392 0 708300 -409.62393 -409.62393 -0.73143812 -2.2035663 -1.6259956 1.6352476 -409.62393 0 708400 -409.62393 -409.62393 0.035249407 0.41617559 -0.32422891 0.013801541 -409.62393 0 708500 -409.62393 -409.62393 -0.00040172267 -0.0004171319 -0.0025942627 0.0018062266 -409.62393 0 708600 -409.62393 -409.62393 -3.2762943e-06 2.4040321e-06 -7.6400935e-06 -4.5928213e-06 -409.62393 0 708700 -409.62393 -409.62393 1.1354835e-07 9.375084e-06 -9.7591643e-06 7.2472537e-07 -409.62393 0 708745 -409.62393 -409.62393 -9.441426e-09 2.1369463e-08 -4.7932208e-09 -4.4900521e-08 -409.62393 0 Loop time of 1.12909 on 1 procs for 800 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 = -409.622883295 -409.623929607 -409.623929607 Force two-norm initial, final = 0.434367 4.35491e-11 Force max component initial, final = 0.412785 3.85177e-11 Final line search alpha, max atom move = 1 3.85177e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95398 | 0.95398 | 0.95398 | 0.0 | 84.49 Neigh | 0.034075 | 0.034075 | 0.034075 | 0.0 | 3.02 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 2.13 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.08 Other | | 0.1159 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 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 : 708745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708745 -409.66963 -409.66963 -200.79534 79.726091 -27.776285 -654.33582 -409.66963 0 708800 -409.67149 -409.67149 -9.2313596 -19.260749 -14.025176 5.5918456 -409.67149 0 708900 -409.67152 -409.67152 0.62789548 0.83956419 0.48063522 0.56348704 -409.67152 0 709000 -409.67152 -409.67152 0.55769409 1.2940109 -0.32442442 0.70349579 -409.67152 0 709100 -409.67152 -409.67152 0.036187294 0.026478913 0.023604587 0.058478383 -409.67152 0 709200 -409.67152 -409.67152 -0.0014001099 0.0012605496 0.0041368978 -0.0095977771 -409.67152 0 709300 -409.67152 -409.67152 0.0010722262 0.0064574786 0.0025282294 -0.0057690292 -409.67152 0 709400 -409.67152 -409.67152 0.00019911193 -0.00014522273 0.00013282955 0.00060972898 -409.67152 0 709500 -409.67152 -409.67152 1.4453309e-05 1.8486077e-05 1.0771048e-05 1.4102804e-05 -409.67152 0 709600 -409.67152 -409.67152 1.2776667e-08 1.0023385e-08 2.3186937e-08 5.119678e-09 -409.67152 0 709638 -409.67152 -409.67152 7.3828911e-09 1.1014368e-08 8.5650332e-09 2.569272e-09 -409.67152 0 Loop time of 0.827154 on 1 procs for 893 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 = -409.669632375 -409.671523086 -409.671523086 Force two-norm initial, final = 0.590741 1.43899e-11 Force max component initial, final = 0.561218 9.4442e-12 Final line search alpha, max atom move = 1 9.4442e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66666 | 0.66666 | 0.66666 | 0.0 | 80.60 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.70 Comm | 0.024769 | 0.024769 | 0.024769 | 0.0 | 2.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.1123 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 709638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709638 -409.72784 -409.72784 -247.01278 114.52374 -24.89111 -830.67097 -409.72784 0 709700 -409.73079 -409.73079 17.836243 104.27132 -13.971807 -36.790783 -409.73079 0 709800 -409.73085 -409.73085 0.10791087 -0.67207027 -1.1091231 2.104926 -409.73085 0 709900 -409.73085 -409.73085 1.9117595 2.8337804 0.55219841 2.3492996 -409.73085 0 710000 -409.73085 -409.73085 0.11926903 0.031498934 0.080035546 0.24627262 -409.73085 0 710100 -409.73085 -409.73085 -0.01408749 -0.015499843 -0.011689354 -0.015073272 -409.73085 0 710200 -409.73085 -409.73085 -6.7741921e-05 7.0570299e-05 -7.003614e-05 -0.00020375992 -409.73085 0 710300 -409.73085 -409.73085 -1.7907843e-06 1.6082466e-05 -2.1771931e-05 3.1711186e-07 -409.73085 0 710400 -409.73085 -409.73085 -6.2928358e-08 1.8369184e-08 -4.8962315e-08 -1.5819194e-07 -409.73085 0 710500 -409.73085 -409.73085 3.4366467e-09 8.1560462e-09 1.5505254e-08 -1.335136e-08 -409.73085 0 710507 -409.73085 -409.73085 -8.4034086e-09 -9.2850045e-09 -9.6485167e-09 -6.2767046e-09 -409.73085 0 Loop time of 0.9385 on 1 procs for 869 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 = -409.727844143 -409.730854514 -409.730854514 Force two-norm initial, final = 0.749411 1.45318e-11 Force max component initial, final = 0.712315 8.27192e-12 Final line search alpha, max atom move = 1 8.27192e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78616 | 0.78616 | 0.78616 | 0.0 | 83.77 Neigh | 0.048741 | 0.048741 | 0.048741 | 0.0 | 5.19 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 2.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.09 Other | | 0.07996 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 710507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710507 -409.79821 -409.79821 -301.41121 119.60245 -26.465383 -997.37069 -409.79821 0 710600 -409.80254 -409.80254 41.637634 13.093318 49.871137 61.948447 -409.80254 0 710700 -409.80257 -409.80257 -0.80405697 -2.6205126 0.65026048 -0.44191879 -409.80257 0 710800 -409.80257 -409.80257 -0.14284052 0.11213817 -0.37178831 -0.16887141 -409.80257 0 710900 -409.80257 -409.80257 0.001415343 0.0076501127 0.021272782 -0.024676866 -409.80257 0 711000 -409.80257 -409.80257 6.3325614e-05 0.00045282001 0.0001496684 -0.00041251157 -409.80257 0 711100 -409.80257 -409.80257 -3.2781183e-08 6.0208792e-09 9.7760287e-08 -2.0212471e-07 -409.80257 0 711171 -409.80257 -409.80257 5.7211066e-10 3.2929454e-10 6.955246e-10 6.9151286e-10 -409.80257 0 Loop time of 1.28979 on 1 procs for 664 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 = -409.798211388 -409.80257263 -409.80257263 Force two-norm initial, final = 0.897154 7.98142e-12 Force max component initial, final = 0.855048 1.85055e-12 Final line search alpha, max atom move = 1 1.85055e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 80.93 Neigh | 0.047391 | 0.047391 | 0.047391 | 0.0 | 3.67 Comm | 0.062177 | 0.062177 | 0.062177 | 0.0 | 4.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1354 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 711171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711171 -409.88113 -409.88113 -354.27996 101.8797 -30.294098 -1134.4255 -409.88113 0 711200 -409.88659 -409.88659 -20.226345 -2.9085046 -53.678645 -4.0918858 -409.88659 0 711300 -409.88689 -409.88689 0.94878761 1.1554158 0.20403771 1.4869093 -409.88689 0 711400 -409.88689 -409.88689 5.114079 6.763107 3.6193462 4.9597836 -409.88689 0 711500 -409.88689 -409.88689 -0.15196753 -0.23629402 -0.24243058 0.022822 -409.88689 0 711600 -409.88689 -409.88689 1.3418471e-06 -6.1916901e-05 2.8764854e-05 3.7177589e-05 -409.88689 0 711700 -409.88689 -409.88689 -2.8604169e-08 -7.1408956e-08 -1.0124933e-08 -4.2786169e-09 -409.88689 0 711739 -409.88689 -409.88689 1.893912e-08 6.1190842e-10 3.3071718e-08 2.3133733e-08 -409.88689 0 Loop time of 1.05646 on 1 procs for 568 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 = -409.881130909 -409.886892547 -409.886892547 Force two-norm initial, final = 1.01818 3.64558e-11 Force max component initial, final = 0.972248 2.83346e-11 Final line search alpha, max atom move = 1 2.83346e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81965 | 0.81965 | 0.81965 | 0.0 | 77.58 Neigh | 0.056896 | 0.056896 | 0.056896 | 0.0 | 5.39 Comm | 0.033763 | 0.033763 | 0.033763 | 0.0 | 3.20 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.1453 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 711739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711739 -409.9759 -409.9759 -392.87625 77.906949 -30.54921 -1225.9865 -409.9759 0 711800 -409.9827 -409.9827 15.685969 50.817175 -0.21734678 -3.5419215 -409.9827 0 711900 -409.98285 -409.98285 2.0409832 1.5191494 3.000616 1.6031843 -409.98285 0 712000 -409.98285 -409.98285 -0.58058672 0.4627109 -1.0475665 -1.1569045 -409.98285 0 712100 -409.98285 -409.98285 0.052834581 -1.1025366 1.5029426 -0.24190219 -409.98285 0 712200 -409.98285 -409.98285 -0.27401388 -0.14367404 -0.26823552 -0.41013209 -409.98285 0 712300 -409.98285 -409.98285 -0.012396111 -0.015607089 -0.015459919 -0.0061213236 -409.98285 0 712400 -409.98285 -409.98285 -0.037596697 -0.029860387 -0.034933293 -0.04799641 -409.98285 0 712483 -409.98285 -409.98285 0.00016356432 0.0011683755 -0.00085565021 0.00017796768 -409.98285 0 Loop time of 0.68604 on 1 procs for 744 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 = -409.975899839 -409.982853064 -409.982853064 Force two-norm initial, final = 1.10023 1.50345e-06 Force max component initial, final = 1.05035 1.00043e-06 Final line search alpha, max atom move = 1 1.00043e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56438 | 0.56438 | 0.56438 | 0.0 | 82.27 Neigh | 0.026345 | 0.026345 | 0.026345 | 0.0 | 3.84 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.99 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.07392 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 62 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 : 712483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712483 -410.08013 -410.08013 -409.34093 53.643698 -18.637676 -1263.0288 -410.08013 0 712500 -410.08682 -410.08682 25.349231 21.397001 4.1305241 50.520167 -410.08682 0 712600 -410.08781 -410.08781 -4.6507611 -11.246149 0.85828873 -3.5644232 -410.08781 0 712700 -410.08781 -410.08781 -4.3530364 -6.3885806 -1.4426648 -5.2278637 -410.08781 0 712800 -410.08782 -410.08782 -2.744012 -2.0895067 -4.2970321 -1.8454973 -410.08782 0 712900 -410.08782 -410.08782 -0.0090265499 -0.32152693 0.17044779 0.12399948 -410.08782 0 713000 -410.08782 -410.08782 -0.0084465581 -0.0095050542 -0.0063091897 -0.0095254304 -410.08782 0 713100 -410.08782 -410.08782 1.3828172e-05 8.5951774e-06 2.1536907e-05 1.1352431e-05 -410.08782 0 713142 -410.08782 -410.08782 -8.4897972e-08 -3.9520467e-07 -2.8401569e-07 4.2452644e-07 -410.08782 0 Loop time of 1.09198 on 1 procs for 659 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 = -410.080131682 -410.08781667 -410.08781667 Force two-norm initial, final = 1.13492 2.57051e-09 Force max component initial, final = 1.08169 8.43443e-10 Final line search alpha, max atom move = 1 8.43443e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94767 | 0.94767 | 0.94767 | 0.0 | 86.78 Neigh | 0.061571 | 0.061571 | 0.061571 | 0.0 | 5.64 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 1.70 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.06335 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 76 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 : 713142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713142 -410.18936 -410.18936 -398.51551 30.228757 13.22934 -1239.0046 -410.18936 0 713200 -410.19688 -410.19688 20.69773 -51.153609 109.91318 3.3336152 -410.19688 0 713300 -410.19709 -410.19709 -0.85103722 1.9957454 -0.87499486 -3.6738622 -410.19709 0 713400 -410.19709 -410.19709 1.6063436 -1.1035178 4.4587581 1.4637904 -410.19709 0 713500 -410.19709 -410.19709 0.00093140317 0.65507239 0.22050352 -0.8727817 -410.19709 0 713600 -410.19709 -410.19709 -0.052722526 -0.045204128 -0.05094544 -0.062018009 -410.19709 0 713700 -410.19709 -410.19709 -0.0003853489 2.7983979e-05 9.4931913e-05 -0.0012789626 -410.19709 0 713800 -410.19709 -410.19709 -9.5485163e-07 1.9345248e-05 -1.6983103e-05 -5.2266998e-06 -410.19709 0 713900 -410.19709 -410.19709 2.366248e-08 6.7545862e-09 1.7498388e-08 4.6734465e-08 -410.19709 0 713967 -410.19709 -410.19709 -1.4619928e-08 -3.8591068e-09 -1.3630184e-08 -2.6370492e-08 -410.19709 0 Loop time of 1.33 on 1 procs for 825 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 = -410.189356757 -410.197091831 -410.197091831 Force two-norm initial, final = 1.1158 3.10862e-11 Force max component initial, final = 1.06072 2.25807e-11 Final line search alpha, max atom move = 1 2.25807e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 82.88 Neigh | 0.060267 | 0.060267 | 0.060267 | 0.0 | 4.53 Comm | 0.065526 | 0.065526 | 0.065526 | 0.0 | 4.93 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.1009 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 81 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 : 713967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713967 -410.29702 -410.29702 -361.79386 -0.64386253 64.283418 -1149.0211 -410.29702 0 714000 -410.30354 -410.30354 -125.26657 -109.09066 -147.29842 -119.41064 -410.30354 0 714100 -410.30399 -410.30399 4.5345496 -1.1186663 3.5961909 11.126124 -410.30399 0 714200 -410.304 -410.304 -0.1381788 -1.4878935 3.2662538 -2.1928967 -410.304 0 714300 -410.304 -410.304 -0.50151008 -0.2374716 -0.46471906 -0.80233959 -410.304 0 714400 -410.304 -410.304 -0.0021170073 -0.0019756982 -0.0014881022 -0.0028872215 -410.304 0 714500 -410.304 -410.304 -2.9346447e-05 2.7257574e-05 -6.1785083e-05 -5.3511831e-05 -410.304 0 714600 -410.304 -410.304 2.2563861e-09 1.3770793e-07 -3.1996779e-08 -9.8941995e-08 -410.304 0 714700 -410.304 -410.304 1.0613156e-08 2.1482754e-09 1.2153428e-08 1.7537766e-08 -410.304 0 714777 -410.304 -410.304 3.3894177e-10 5.6164751e-10 -1.7440027e-09 2.1991805e-09 -410.304 0 Loop time of 1.1887 on 1 procs for 810 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 = -410.297023293 -410.3040034 -410.3040034 Force two-norm initial, final = 1.03901 3.8448e-12 Force max component initial, final = 0.983342 1.88252e-12 Final line search alpha, max atom move = 1 1.88252e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96052 | 0.96052 | 0.96052 | 0.0 | 80.80 Neigh | 0.06408 | 0.06408 | 0.06408 | 0.0 | 5.39 Comm | 0.049186 | 0.049186 | 0.049186 | 0.0 | 4.14 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.08 Other | | 0.1138 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 714777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714777 -410.39517 -410.39517 -305.51109 -49.01175 126.22592 -993.74745 -410.39517 0 714800 -410.4002 -410.4002 -32.815018 -56.939951 -15.890538 -25.614566 -410.4002 0 714900 -410.40064 -410.40064 -16.323999 -7.266946 -23.549706 -18.155344 -410.40064 0 715000 -410.40065 -410.40065 0.23194049 0.0081994364 0.042636209 0.64498582 -410.40065 0 715100 -410.40065 -410.40065 -0.20984197 -0.14282747 -0.31873507 -0.16796337 -410.40065 0 715200 -410.40065 -410.40065 -0.030891406 -0.015470785 -0.0070751093 -0.070128325 -410.40065 0 715300 -410.40065 -410.40065 0.0032005388 0.0021680663 0.0022659279 0.005167622 -410.40065 0 715400 -410.40065 -410.40065 -7.7886061e-07 -4.9335555e-06 -4.4461544e-06 7.0431281e-06 -410.40065 0 715500 -410.40065 -410.40065 1.7099365e-09 -1.5316754e-08 3.850445e-09 1.6596118e-08 -410.40065 0 715584 -410.40065 -410.40065 -6.5308565e-09 2.9375239e-08 -3.7184665e-08 -1.1783143e-08 -410.40065 0 Loop time of 1.10205 on 1 procs for 807 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 = -410.395166812 -410.40065335 -410.40065335 Force two-norm initial, final = 0.907554 4.2083e-11 Force max component initial, final = 0.850202 3.18022e-11 Final line search alpha, max atom move = 1 3.18022e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91292 | 0.91292 | 0.91292 | 0.0 | 82.84 Neigh | 0.038986 | 0.038986 | 0.038986 | 0.0 | 3.54 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 2.32 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.1235 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 715584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715584 -410.47568 -410.47568 -234.62562 -115.29339 190.54396 -779.12744 -410.47568 0 715600 -410.47886 -410.47886 50.298084 227.84419 -55.814958 -21.13498 -410.47886 0 715700 -410.47922 -410.47922 5.7553241 7.790251 7.6845409 1.7911805 -410.47922 0 715800 -410.47922 -410.47922 0.63417406 0.57109185 0.44679082 0.88463953 -410.47922 0 715900 -410.47923 -410.47923 -0.25924019 0.13797691 -0.35049212 -0.56520536 -410.47923 0 716000 -410.47923 -410.47923 0.020818016 0.033461995 0.019866821 0.0091252305 -410.47923 0 716100 -410.47923 -410.47923 7.7002815e-05 -0.00026367227 0.00017908308 0.00031559764 -410.47923 0 716200 -410.47923 -410.47923 2.3834239e-07 1.3984036e-07 6.7158974e-07 -9.6402932e-08 -410.47923 0 716273 -410.47923 -410.47923 -9.0304959e-10 5.1533464e-09 9.4235763e-09 -1.7286072e-08 -410.47923 0 Loop time of 0.824537 on 1 procs for 689 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 = -410.475676821 -410.479225155 -410.479225155 Force two-norm initial, final = 0.73321 2.10185e-11 Force max component initial, final = 0.666421 1.47886e-11 Final line search alpha, max atom move = 1 1.47886e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64475 | 0.64475 | 0.64475 | 0.0 | 78.20 Neigh | 0.032407 | 0.032407 | 0.032407 | 0.0 | 3.93 Comm | 0.020899 | 0.020899 | 0.020899 | 0.0 | 2.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.09 Other | | 0.1256 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 716273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716273 -410.53193 -410.53193 -152.91615 -190.95501 250.5265 -518.31993 -410.53193 0 716300 -410.53352 -410.53352 -14.004272 -18.253919 -18.718367 -5.0405296 -410.53352 0 716400 -410.53361 -410.53361 -4.382996 -5.7102103 -0.42691389 -7.0118638 -410.53361 0 716500 -410.53362 -410.53362 -2.4831449 -3.616108 -3.6719326 -0.16139401 -410.53362 0 716600 -410.53362 -410.53362 -0.9524274 0.40470951 -2.0103443 -1.2516475 -410.53362 0 716700 -410.53362 -410.53362 -0.60937308 -1.0057909 0.10284884 -0.92517713 -410.53362 0 716793 -410.53362 -410.53362 0.031923249 0.05563525 -0.0055944983 0.045728994 -410.53362 0 Loop time of 0.60491 on 1 procs for 520 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 = -410.531931677 -410.533617551 -410.533617551 Force two-norm initial, final = 0.544442 9.00591e-05 Force max component initial, final = 0.44326 4.75768e-05 Final line search alpha, max atom move = 1 4.75768e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 85.21 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 3.33 Comm | 0.0233 | 0.0233 | 0.0233 | 0.0 | 3.85 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.04532 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 716793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716793 -410.56057 -410.56057 -68.71809 -264.82155 298.97651 -240.30922 -410.56057 0 716800 -410.56093 -410.56093 6.0530553 43.758212 -13.365756 -12.233291 -410.56093 0 716900 -410.56103 -410.56103 1.8161669 7.4932418 -1.0675948 -0.97714629 -410.56103 0 717000 -410.56103 -410.56103 0.2199326 0.13507626 0.29458005 0.2301415 -410.56103 0 717100 -410.56103 -410.56103 0.45626296 0.69615178 0.14181823 0.53081886 -410.56103 0 717200 -410.56103 -410.56103 0.00054174078 -0.0019394095 0.0024544584 0.0011101734 -410.56103 0 717300 -410.56103 -410.56103 2.1631765e-05 -0.00016434417 4.34049e-05 0.00018583456 -410.56103 0 717400 -410.56103 -410.56103 2.0531294e-08 6.3567876e-08 3.1825277e-08 -3.379927e-08 -410.56103 0 717456 -410.56103 -410.56103 3.656538e-08 4.2309106e-08 -2.1395771e-08 8.8782804e-08 -410.56103 0 Loop time of 0.611466 on 1 procs for 663 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 = -410.560571066 -410.561032982 -410.561032982 Force two-norm initial, final = 0.407285 8.62361e-11 Force max component initial, final = 0.255651 7.59227e-11 Final line search alpha, max atom move = 1 7.59227e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48707 | 0.48707 | 0.48707 | 0.0 | 79.66 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 3.78 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 2.69 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.08414 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 717456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717456 -410.5626 -410.5626 5.7200814 -326.33495 330.23078 13.26442 -410.5626 0 717500 -410.5627 -410.5627 0.78861559 -0.75357265 1.1546864 1.964733 -410.5627 0 717600 -410.5627 -410.5627 0.16659535 -0.089242032 0.24765633 0.34137175 -410.5627 0 717700 -410.5627 -410.5627 0.12023667 0.043297757 0.37025431 -0.052842062 -410.5627 0 717800 -410.5627 -410.5627 0.14066335 0.3464465 0.073457601 0.002085947 -410.5627 0 717802 -410.5627 -410.5627 0.075365579 0.044662465 0.085500329 0.095933942 -410.5627 0 Loop time of 0.445696 on 1 procs for 346 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 = -410.562601195 -410.562701044 -410.562701044 Force two-norm initial, final = 0.397646 0.000141389 Force max component initial, final = 0.282362 8.20275e-05 Final line search alpha, max atom move = 1 8.20275e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37371 | 0.37371 | 0.37371 | 0.0 | 83.85 Neigh | 0.0036664 | 0.0036664 | 0.0036664 | 0.0 | 0.82 Comm | 0.0085387 | 0.0085387 | 0.0085387 | 0.0 | 1.92 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.08 Other | | 0.05933 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 717802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717802 -410.54286 -410.54286 60.951217 -366.64163 341.27235 208.22293 -410.54286 0 717900 -410.5432 -410.5432 -6.4276341 -7.2793458 -3.1101737 -8.8933826 -410.5432 0 718000 -410.5432 -410.5432 -0.0048387695 0.0022959171 0.013251223 -0.030063448 -410.5432 0 718100 -410.5432 -410.5432 -0.0023740858 -0.0074411424 -0.016958753 0.017277638 -410.5432 0 718200 -410.5432 -410.5432 7.0115001e-06 -0.0002602685 -0.0002388192 0.0005201222 -410.5432 0 718300 -410.5432 -410.5432 1.3504773e-08 3.9304291e-08 1.6292065e-08 -1.5082037e-08 -410.5432 0 718328 -410.5432 -410.5432 3.5362501e-09 7.8733325e-09 5.8586371e-09 -3.1232193e-09 -410.5432 0 Loop time of 0.499889 on 1 procs for 526 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 = -410.542859108 -410.543198342 -410.543198342 Force two-norm initial, final = 0.468475 1.11559e-11 Force max component initial, final = 0.313496 6.73455e-12 Final line search alpha, max atom move = 1 6.73455e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42673 | 0.42673 | 0.42673 | 0.0 | 85.36 Neigh | 0.0058527 | 0.0058527 | 0.0058527 | 0.0 | 1.17 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 2.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.054 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 16 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 : 718328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718328 -410.50816 -410.50816 96.236323 -377.94461 331.51862 335.13496 -410.50816 0 718400 -410.50889 -410.50889 -2.9044987 3.3798871 -8.9298211 -3.163562 -410.50889 0 718500 -410.50889 -410.50889 -0.52276867 -0.45337168 -0.54653414 -0.5684002 -410.50889 0 718600 -410.50889 -410.50889 -0.25886987 -0.42534501 -0.18383116 -0.16743343 -410.50889 0 718700 -410.50889 -410.50889 0.096377227 -0.40462013 0.47172712 0.22202469 -410.50889 0 718800 -410.50889 -410.50889 0.00018013917 0.0013859551 0.0012260654 -0.002071603 -410.50889 0 718900 -410.50889 -410.50889 1.044845e-05 4.5244692e-05 2.8237484e-05 -4.2136826e-05 -410.50889 0 719000 -410.50889 -410.50889 8.3320374e-07 -1.0638882e-06 7.1252774e-06 -3.561778e-06 -410.50889 0 719097 -410.50889 -410.50889 -4.7595913e-08 -2.8258196e-08 -6.5437791e-08 -4.9091752e-08 -410.50889 0 Loop time of 0.920672 on 1 procs for 769 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 = -410.508155339 -410.508893943 -410.508893943 Force two-norm initial, final = 0.527919 7.6804e-11 Force max component initial, final = 0.323174 5.59455e-11 Final line search alpha, max atom move = 1 5.59455e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79936 | 0.79936 | 0.79936 | 0.0 | 86.82 Neigh | 0.0058331 | 0.0058331 | 0.0058331 | 0.0 | 0.63 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.25 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.09381 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 719097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719097 -410.46555 -410.46555 120.10191 -349.86856 304.2356 405.93869 -410.46555 0 719100 -410.46574 -410.46574 67.526333 0.072291658 -130.02052 332.52722 -410.46574 0 719200 -410.46656 -410.46656 0.10484716 0.2063822 0.64211612 -0.53395684 -410.46656 0 719300 -410.46656 -410.46656 -0.058909637 0.30616776 -0.17563783 -0.30725884 -410.46656 0 719400 -410.46656 -410.46656 -0.012123754 -0.15565938 -0.0049780448 0.12426616 -410.46656 0 719500 -410.46656 -410.46656 0.22725778 0.15669558 0.26445129 0.26062647 -410.46656 0 719600 -410.46656 -410.46656 0.00017699925 0.00013598594 0.00024530786 0.00014970395 -410.46656 0 719700 -410.46656 -410.46656 4.6129683e-07 4.6159382e-07 6.0863884e-07 3.1365784e-07 -410.46656 0 719800 -410.46656 -410.46656 1.4214821e-09 -1.9244088e-08 9.039322e-09 1.4469212e-08 -410.46656 0 719832 -410.46656 -410.46656 -3.5032337e-09 -2.0013115e-09 -3.8042444e-09 -4.704145e-09 -410.46656 0 Loop time of 1.13979 on 1 procs for 735 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 = -410.465551243 -410.466559985 -410.466559985 Force two-norm initial, final = 0.543014 5.93595e-12 Force max component initial, final = 0.347135 4.02227e-12 Final line search alpha, max atom move = 1 4.02227e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 88.34 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 1.24 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 2.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.08626 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 719832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719832 -410.42136 -410.42136 143.07485 -269.76177 264.48453 434.50178 -410.42136 0 719900 -410.42242 -410.42242 -4.7131439 -36.191864 9.8961681 12.156264 -410.42242 0 720000 -410.42243 -410.42243 0.73875073 0.97879132 0.29118753 0.94627335 -410.42243 0 720100 -410.42243 -410.42243 0.10323198 -0.02004944 0.2353744 0.094370974 -410.42243 0 720200 -410.42243 -410.42243 -0.081616878 0.037894589 -0.028820533 -0.25392469 -410.42243 0 720300 -410.42243 -410.42243 -5.4659468e-05 -0.0030451897 0.0032425904 -0.00036137908 -410.42243 0 720314 -410.42243 -410.42243 -0.0044645049 -0.0020841982 -0.0069936995 -0.0043156169 -410.42243 0 Loop time of 0.747266 on 1 procs for 482 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 = -410.421360775 -410.422428264 -410.422428264 Force two-norm initial, final = 0.510863 7.26462e-06 Force max component initial, final = 0.371592 5.98093e-06 Final line search alpha, max atom move = 1 5.98093e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60495 | 0.60495 | 0.60495 | 0.0 | 80.96 Neigh | 0.063997 | 0.063997 | 0.063997 | 0.0 | 8.56 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 1.65 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.06 Other | | 0.06545 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 720314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720314 -410.3806 -410.3806 167.0786 -142.93859 217.55152 426.62286 -410.3806 0 720400 -410.38154 -410.38154 6.2712445 3.8106624 6.701567 8.301504 -410.38154 0 720500 -410.38154 -410.38154 -1.0664885 -1.8673537 -0.53208427 -0.8000274 -410.38154 0 720600 -410.38154 -410.38154 -0.79185077 -0.24821522 -1.6700674 -0.45726966 -410.38154 0 720700 -410.38154 -410.38154 0.44949664 -0.018410023 0.6111987 0.75570124 -410.38154 0 720800 -410.38154 -410.38154 0.10035756 -0.18440101 0.43207153 0.053402164 -410.38154 0 720900 -410.38154 -410.38154 0.0004564625 -0.00042836797 0.001470157 0.00032759847 -410.38154 0 721000 -410.38154 -410.38154 0.00025880119 -3.1679677e-05 0.00014706179 0.00066102145 -410.38154 0 721100 -410.38154 -410.38154 -2.2753504e-07 -3.233737e-07 -9.5721336e-08 -2.635101e-07 -410.38154 0 721173 -410.38154 -410.38154 -3.6760302e-09 -5.4113924e-09 -1.0275222e-09 -4.5891759e-09 -410.38154 0 Loop time of 1.3256 on 1 procs for 859 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 = -410.380601207 -410.381544424 -410.381544424 Force two-norm initial, final = 0.446056 7.44805e-12 Force max component initial, final = 0.364891 4.62955e-12 Final line search alpha, max atom move = 1 4.62955e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 84.72 Neigh | 0.027696 | 0.027696 | 0.027696 | 0.0 | 2.09 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 1.60 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1526 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 721173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721173 -410.34692 -410.34692 179.1084 -9.6228678 166.02697 380.9211 -410.34692 0 721200 -410.34757 -410.34757 -13.99234 -14.403687 2.423325 -29.996658 -410.34757 0 721300 -410.34761 -410.34761 1.9420596 -0.85276933 4.3599476 2.3190004 -410.34761 0 721400 -410.34761 -410.34761 1.9581183 3.2270215 -0.23113533 2.8784689 -410.34761 0 721500 -410.34761 -410.34761 0.37330271 0.65127751 -0.25830907 0.7269397 -410.34761 0 721600 -410.34761 -410.34761 -0.16671489 -0.15425702 -0.18737128 -0.15851637 -410.34761 0 721700 -410.34761 -410.34761 3.6697526e-07 -3.387867e-05 -2.2113003e-05 5.7092599e-05 -410.34761 0 721800 -410.34761 -410.34761 2.7271344e-06 1.7692911e-06 3.4838322e-06 2.92828e-06 -410.34761 0 721900 -410.34761 -410.34761 1.9579483e-08 2.0242402e-09 2.0066675e-08 3.6647534e-08 -410.34761 0 721902 -410.34761 -410.34761 1.0855207e-08 5.4232679e-08 1.2950462e-08 -3.4617519e-08 -410.34761 0 Loop time of 0.901284 on 1 procs for 729 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 = -410.346915088 -410.347607016 -410.347607016 Force two-norm initial, final = 0.371443 6.239e-11 Force max component initial, final = 0.325843 4.63988e-11 Final line search alpha, max atom move = 1 4.63988e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 82.23 Neigh | 0.04708 | 0.04708 | 0.04708 | 0.0 | 5.22 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 3.82 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.0778 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 40 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 : 721902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721902 -410.3229 -410.3229 158.44072 71.508041 109.0587 294.75542 -410.3229 0 722000 -410.32327 -410.32327 -19.438462 -29.701002 -22.537123 -6.0772623 -410.32327 0 722100 -410.32327 -410.32327 -0.42444351 0.47491476 -1.6562898 -0.091955505 -410.32327 0 722200 -410.32327 -410.32327 -0.24421573 0.010542353 -0.48418743 -0.2590021 -410.32327 0 722300 -410.32327 -410.32327 -0.0047162594 -0.13658801 0.17597381 -0.053534571 -410.32327 0 722400 -410.32327 -410.32327 3.7840395e-06 1.9761912e-05 9.2472056e-06 -1.7656999e-05 -410.32327 0 722500 -410.32327 -410.32327 5.4031403e-08 -3.0104115e-07 1.6769351e-07 2.9544185e-07 -410.32327 0 722600 -410.32327 -410.32327 7.5589967e-09 -2.6269426e-08 -5.9939141e-11 4.9006355e-08 -410.32327 0 722634 -410.32327 -410.32327 9.0261067e-08 7.2981326e-08 -2.9470821e-11 1.9783135e-07 -410.32327 0 Loop time of 0.878298 on 1 procs for 732 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 = -410.322896154 -410.323274585 -410.323274585 Force two-norm initial, final = 0.286284 1.81745e-10 Force max component initial, final = 0.25217 1.6925e-10 Final line search alpha, max atom move = 1 1.6925e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69958 | 0.69958 | 0.69958 | 0.0 | 79.65 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 2.82 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 2.26 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.08 Other | | 0.1332 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 722634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722634 -410.31027 -410.31027 95.454716 67.528641 45.226578 173.60893 -410.31027 0 722700 -410.31038 -410.31038 6.4097041 -5.3226576 19.131901 5.4198685 -410.31038 0 722800 -410.31038 -410.31038 0.9107864 -0.092509757 0.17499605 2.6498729 -410.31038 0 722900 -410.31038 -410.31038 0.38693127 0.57552325 -0.24317552 0.82844607 -410.31038 0 723000 -410.31038 -410.31038 0.0086834452 0.098363187 0.077539052 -0.1498519 -410.31038 0 723100 -410.31038 -410.31038 0.00040554944 -0.0023845419 0.0065161591 -0.0029149689 -410.31038 0 723200 -410.31038 -410.31038 3.079166e-05 -1.4826652e-05 -1.4296413e-05 0.00012149805 -410.31038 0 723300 -410.31038 -410.31038 1.9205332e-06 2.8641707e-06 2.1074722e-06 7.8995678e-07 -410.31038 0 723400 -410.31038 -410.31038 -4.4723814e-08 -4.9396725e-09 -2.5745504e-07 1.2822327e-07 -410.31038 0 723417 -410.31038 -410.31038 -8.1025166e-08 -3.9353332e-08 -1.0006021e-07 -1.0366196e-07 -410.31038 0 Loop time of 0.947642 on 1 procs for 783 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 = -410.310268696 -410.310377592 -410.310377592 Force two-norm initial, final = 0.168362 1.28896e-10 Force max component initial, final = 0.148544 8.86962e-11 Final line search alpha, max atom move = 1 8.86962e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80267 | 0.80267 | 0.80267 | 0.0 | 84.70 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 1.06 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.23 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.1126 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 723417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723417 -410.30958 -410.30958 5.101838 5.8304194 -22.478349 31.953444 -410.30958 0 723500 -410.3096 -410.3096 -0.98356399 -0.74635162 -0.15585969 -2.0484807 -410.3096 0 723600 -410.3096 -410.3096 -0.044961152 -0.032363235 -0.14582789 0.043307669 -410.3096 0 723700 -410.3096 -410.3096 -0.09801274 -0.11855427 0.10748536 -0.28296931 -410.3096 0 723757 -410.3096 -410.3096 0.017597032 -0.030658859 0.036106864 0.04734309 -410.3096 0 Loop time of 0.562449 on 1 procs for 340 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 = -410.309583003 -410.309596949 -410.309596949 Force two-norm initial, final = 0.0376891 6.40139e-05 Force max component initial, final = 0.0273421 4.05101e-05 Final line search alpha, max atom move = 1 4.05101e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49057 | 0.49057 | 0.49057 | 0.0 | 87.22 Neigh | 0.016692 | 0.016692 | 0.016692 | 0.0 | 2.97 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 4.53 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.02931 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 723757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723757 -410.32005 -410.32005 -79.07 -39.073264 -86.444332 -111.6924 -410.32005 0 723800 -410.3202 -410.3202 -0.28534931 2.1280723 -0.60399156 -2.3801287 -410.3202 0 723900 -410.3202 -410.3202 0.091186635 0.49544614 0.15027282 -0.37215906 -410.3202 0 724000 -410.3202 -410.3202 0.066761555 0.32084199 -0.037952466 -0.082604855 -410.3202 0 724100 -410.3202 -410.3202 -0.14802066 -0.26004523 0.0075307981 -0.19154754 -410.3202 0 724145 -410.3202 -410.3202 -0.0069452581 -0.0075006288 0.0013283083 -0.014663454 -410.3202 0 Loop time of 0.684877 on 1 procs for 388 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 = -410.320054307 -410.320197716 -410.320197716 Force two-norm initial, final = 0.136402 3.54274e-05 Force max component initial, final = 0.0955738 1.2547e-05 Final line search alpha, max atom move = 1 1.2547e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52404 | 0.52404 | 0.52404 | 0.0 | 76.52 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 3.69 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 5.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.36 Other | | 0.07997 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 724145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724145 -410.34012 -410.34012 -133.63121 -13.268978 -142.58583 -245.03882 -410.34012 0 724200 -410.34054 -410.34054 6.3111297 3.9204838 -7.013326 22.026231 -410.34054 0 724300 -410.34055 -410.34055 0.10049821 -0.63981261 0.93980721 0.0015000464 -410.34055 0 724400 -410.34055 -410.34055 -0.045053557 0.24229876 0.16107214 -0.53853157 -410.34055 0 724500 -410.34055 -410.34055 1.5293015 1.6866671 1.2981223 1.6031153 -410.34055 0 724600 -410.34055 -410.34055 0.039849618 0.035631152 0.056741111 0.027176591 -410.34055 0 724700 -410.34055 -410.34055 0.0099970986 0.0089568958 0.066150474 -0.045116074 -410.34055 0 724800 -410.34055 -410.34055 0.0023402628 0.0017260455 0.0048708207 0.00042392233 -410.34055 0 724900 -410.34055 -410.34055 -0.0004362505 -0.00052688859 -0.00034992505 -0.00043193786 -410.34055 0 725000 -410.34055 -410.34055 -1.4081569e-08 -1.2983019e-08 -1.2497296e-08 -1.6764393e-08 -410.34055 0 725013 -410.34055 -410.34055 6.4481465e-09 4.88221e-09 6.3163264e-09 8.145903e-09 -410.34055 0 Loop time of 0.954209 on 1 procs for 868 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 = -410.340116918 -410.340550437 -410.340550437 Force two-norm initial, final = 0.258157 1.00289e-11 Force max component initial, final = 0.209664 6.96985e-12 Final line search alpha, max atom move = 1 6.96985e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74553 | 0.74553 | 0.74553 | 0.0 | 78.13 Neigh | 0.063307 | 0.063307 | 0.063307 | 0.0 | 6.63 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 2.58 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.1196 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 725013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725013 -410.36806 -410.36806 -161.43647 71.763805 -192.95175 -363.12148 -410.36806 0 725100 -410.36885 -410.36885 -3.9173656 -2.5836279 3.418827 -12.587296 -410.36885 0 725200 -410.36886 -410.36886 -0.054708527 0.78771569 1.1855631 -2.1374043 -410.36886 0 725300 -410.36886 -410.36886 0.29886836 -0.62647736 0.91372291 0.60935951 -410.36886 0 725400 -410.36886 -410.36886 0.062132731 0.1882206 -0.09556808 0.093745671 -410.36886 0 725500 -410.36886 -410.36886 0.0023728639 0.0098776769 -0.0066014101 0.0038423249 -410.36886 0 725600 -410.36886 -410.36886 4.9605199e-06 2.6710388e-06 -2.1944685e-06 1.4404989e-05 -410.36886 0 725700 -410.36886 -410.36886 2.7983855e-07 2.4855915e-07 6.4179928e-07 -5.0842786e-08 -410.36886 0 725800 -410.36886 -410.36886 1.2714002e-09 3.7083606e-09 4.145835e-11 6.4381711e-11 -410.36886 0 725815 -410.36886 -410.36886 -1.2427806e-08 -5.3091348e-09 -2.043891e-08 -1.1535374e-08 -410.36886 0 Loop time of 0.802824 on 1 procs for 802 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 = -410.368057746 -410.368856523 -410.368856523 Force two-norm initial, final = 0.374554 2.17029e-11 Force max component initial, final = 0.310666 1.74849e-11 Final line search alpha, max atom move = 1 1.74849e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67324 | 0.67324 | 0.67324 | 0.0 | 83.86 Neigh | 0.025818 | 0.025818 | 0.025818 | 0.0 | 3.22 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 3.83 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.07198 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 62 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 : 725815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725815 -410.40188 -410.40188 -174.84842 170.1406 -240.41531 -454.27056 -410.40188 0 725900 -410.40301 -410.40301 -2.3807907 -4.8030839 -2.6351079 0.29581976 -410.40301 0 726000 -410.40303 -410.40303 2.9800296 3.776011 2.2946493 2.8694286 -410.40303 0 726100 -410.40303 -410.40303 0.037595726 0.079424094 0.17371153 -0.14034844 -410.40303 0 726200 -410.40303 -410.40303 0.048062959 0.042668024 0.064628461 0.036892394 -410.40303 0 726300 -410.40303 -410.40303 -0.0011498423 0.00017460098 -0.00091898899 -0.002705139 -410.40303 0 726400 -410.40303 -410.40303 -2.3080506e-06 -1.0705783e-07 -1.4540903e-06 -5.3630036e-06 -410.40303 0 726473 -410.40303 -410.40303 1.2496425e-09 -3.7610682e-08 -1.6571242e-08 5.7930852e-08 -410.40303 0 Loop time of 0.708874 on 1 procs for 658 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 = -410.401883114 -410.403025317 -410.403025317 Force two-norm initial, final = 0.480774 1.42402e-10 Force max component initial, final = 0.388596 4.95598e-11 Final line search alpha, max atom move = 1 4.95598e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5911 | 0.5911 | 0.5911 | 0.0 | 83.39 Neigh | 0.039171 | 0.039171 | 0.039171 | 0.0 | 5.53 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.73 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.10 Other | | 0.0584 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 726473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726473 -410.43846 -410.43846 -175.84722 249.1777 -283.90853 -492.81083 -410.43846 0 726500 -410.43964 -410.43964 -8.2846094 1.346045 -2.9254514 -23.274422 -410.43964 0 726600 -410.43976 -410.43976 -0.50337169 -0.5220492 -0.49403859 -0.49402728 -410.43976 0 726700 -410.43976 -410.43976 0.5995822 0.36269176 0.81451826 0.62153659 -410.43976 0 726800 -410.43976 -410.43976 -0.00040121147 0.0015537405 0.001539151 -0.0042965259 -410.43976 0 726900 -410.43976 -410.43976 -1.4029638e-06 1.3594732e-06 -4.8734257e-06 -6.9493888e-07 -410.43976 0 727000 -410.43976 -410.43976 -3.7287915e-09 -1.4360907e-08 2.9716243e-09 2.0290857e-10 -410.43976 0 727045 -410.43976 -410.43976 5.7259646e-10 7.1997773e-10 -1.106524e-09 2.1043356e-09 -410.43976 0 Loop time of 0.49999 on 1 procs for 572 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 = -410.438462188 -410.439759837 -410.439759837 Force two-norm initial, final = 0.547497 7.46647e-12 Force max component initial, final = 0.421501 2.68305e-12 Final line search alpha, max atom move = 1 2.68305e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41014 | 0.41014 | 0.41014 | 0.0 | 82.03 Neigh | 0.020594 | 0.020594 | 0.020594 | 0.0 | 4.12 Comm | 0.017006 | 0.017006 | 0.017006 | 0.0 | 3.40 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.0515 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 727045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727045 -410.4727 -410.4727 -154.38571 304.62028 -318.32646 -449.45094 -410.4727 0 727100 -410.47377 -410.47377 -4.3021534 6.8241419 -15.881938 -3.8486636 -410.47377 0 727200 -410.47379 -410.47379 1.6326579 1.3188168 -0.22917447 3.8083314 -410.47379 0 727300 -410.47379 -410.47379 2.2056477 2.1676517 -0.49540045 4.9446919 -410.47379 0 727400 -410.47379 -410.47379 -0.06296261 -0.069123956 0.071242362 -0.19100624 -410.47379 0 727500 -410.4738 -410.4738 0.014603057 -0.003485669 0.025231288 0.022063553 -410.4738 0 727600 -410.4738 -410.4738 0.00057649877 -0.00032163822 0.0017910524 0.00026008215 -410.4738 0 727698 -410.4738 -410.4738 0.00012608453 -3.9747753e-05 0.00026741237 0.00015058899 -410.4738 0 Loop time of 1.00545 on 1 procs for 653 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 = -410.472696077 -410.473795114 -410.473795114 Force two-norm initial, final = 0.551358 2.76457e-07 Force max component initial, final = 0.384356 2.28695e-07 Final line search alpha, max atom move = 1 2.28695e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88131 | 0.88131 | 0.88131 | 0.0 | 87.65 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 1.66 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 1.92 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.08731 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 727698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727698 -410.49749 -410.49749 -101.25881 341.37598 -337.67963 -307.47278 -410.49749 0 727700 -410.49761 -410.49761 -31.892579 -41.061571 -53.968554 -0.64761283 -410.49761 0 727800 -410.49808 -410.49808 -3.6455959 -5.9433988 -2.4003002 -2.5930887 -410.49808 0 727900 -410.49808 -410.49808 -1.0275163 -1.7912525 -1.4979187 0.2066222 -410.49808 0 728000 -410.49808 -410.49808 -0.2305927 0.035017166 -0.43417075 -0.29262452 -410.49808 0 728100 -410.49808 -410.49808 1.8783306 1.4256159 2.4073541 1.8020217 -410.49808 0 728200 -410.49808 -410.49808 0.054369782 -0.27497138 0.22985361 0.20822711 -410.49808 0 728300 -410.49808 -410.49808 0.047676749 0.021651686 0.041826574 0.079551987 -410.49808 0 728400 -410.49808 -410.49808 0.0013078819 0.0015834213 0.00088765821 0.0014525662 -410.49808 0 728500 -410.49808 -410.49808 1.3680444e-07 5.4724807e-08 1.4782685e-07 2.0786166e-07 -410.49808 0 728600 -410.49808 -410.49808 7.9355484e-09 1.7092808e-08 1.4922624e-09 5.2215752e-09 -410.49808 0 728637 -410.49808 -410.49808 3.2302223e-08 2.7496158e-08 1.8308748e-08 5.1101764e-08 -410.49808 0 Loop time of 1.77 on 1 procs for 939 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 = -410.497494309 -410.498083583 -410.498083583 Force two-norm initial, final = 0.494712 5.28061e-11 Force max component initial, final = 0.291894 4.36984e-11 Final line search alpha, max atom move = 1 4.36984e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 78.19 Neigh | 0.032787 | 0.032787 | 0.032787 | 0.0 | 1.85 Comm | 0.0862 | 0.0862 | 0.0862 | 0.0 | 4.87 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.013504 | 0.013504 | 0.013504 | 0.0 | 0.76 Other | | 0.2533 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 728637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728637 -410.50496 -410.50496 -17.554746 354.86108 -337.306 -70.219318 -410.50496 0 728700 -410.50511 -410.50511 9.0389271 4.8821677 6.0958462 16.138767 -410.50511 0 728800 -410.50512 -410.50512 -1.0978421 -1.190991 -0.93808891 -1.1644464 -410.50512 0 728900 -410.50512 -410.50512 -1.7143036 -1.8094631 -2.0330193 -1.3004283 -410.50512 0 729000 -410.50512 -410.50512 0.48771129 2.5872868 -0.38085144 -0.74330145 -410.50512 0 729100 -410.50512 -410.50512 -0.0031359807 -0.0083172642 -0.0027732408 0.0016825631 -410.50512 0 729200 -410.50512 -410.50512 -0.0017771016 -0.0089792527 0.01387865 -0.010230702 -410.50512 0 729300 -410.50512 -410.50512 -0.00028829824 -0.00027575751 -0.00025910443 -0.00033003278 -410.50512 0 729400 -410.50512 -410.50512 1.5798071e-06 1.5722321e-06 1.545827e-06 1.621362e-06 -410.50512 0 729414 -410.50512 -410.50512 3.7244398e-08 1.9849843e-08 -1.536859e-08 1.0725194e-07 -410.50512 0 Loop time of 1.31492 on 1 procs for 777 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 = -410.504962766 -410.505115679 -410.505115679 Force two-norm initial, final = 0.423953 9.50727e-11 Force max component initial, final = 0.303397 9.17002e-11 Final line search alpha, max atom move = 1 9.17002e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 84.42 Neigh | 0.01164 | 0.01164 | 0.01164 | 0.0 | 0.89 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 4.52 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.012351 | 0.012351 | 0.012351 | 0.0 | 0.94 Other | | 0.1214 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 729414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729414 -410.48865 -410.48865 87.274405 337.76682 -315.07578 239.13218 -410.48865 0 729500 -410.48903 -410.48903 -2.4969471 2.1789132 -3.8832877 -5.786467 -410.48903 0 729600 -410.48903 -410.48903 0.67399989 1.0009051 1.2953592 -0.27426457 -410.48903 0 729700 -410.48903 -410.48903 0.68185657 0.54658716 1.1647808 0.33420173 -410.48903 0 729800 -410.48903 -410.48903 -2.3555525 -0.64180079 -3.3791462 -3.0457104 -410.48903 0 729900 -410.48903 -410.48903 -0.028165577 -0.19408063 0.011021146 0.098562752 -410.48903 0 729949 -410.48903 -410.48903 0.021270679 0.15193354 -0.003214972 -0.084906534 -410.48903 0 Loop time of 0.838993 on 1 procs for 535 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 = -410.488647587 -410.489031094 -410.489031094 Force two-norm initial, final = 0.449633 0.000151098 Force max component initial, final = 0.288777 0.000129876 Final line search alpha, max atom move = 1 0.000129876 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66908 | 0.66908 | 0.66908 | 0.0 | 79.75 Neigh | 0.033404 | 0.033404 | 0.033404 | 0.0 | 3.98 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 2.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.1142 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 729949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729949 -410.44598 -410.44598 197.68546 289.17825 -272.08984 575.96797 -410.44598 0 730000 -410.44759 -410.44759 -12.760071 3.749042 -15.339157 -26.690097 -410.44759 0 730100 -410.44765 -410.44765 -0.15289762 -0.76817231 0.43784041 -0.12836095 -410.44765 0 730200 -410.44765 -410.44765 -1.4298926 -0.24560931 -1.4702342 -2.5738342 -410.44765 0 730300 -410.44765 -410.44765 -0.29155259 -0.40349944 -0.21103555 -0.26012277 -410.44765 0 730400 -410.44765 -410.44765 0.011970323 0.029601663 0.046565167 -0.040255862 -410.44765 0 730500 -410.44765 -410.44765 0.0029757958 0.0026604781 0.0045528304 0.0017140789 -410.44765 0 730586 -410.44765 -410.44765 0.0017196291 0.0052551105 -0.0030805464 0.0029843232 -410.44765 0 Loop time of 1.18028 on 1 procs for 637 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 = -410.445982077 -410.447647306 -410.447647306 Force two-norm initial, final = 0.618212 5.86211e-06 Force max component initial, final = 0.492465 4.49342e-06 Final line search alpha, max atom move = 1 4.49342e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97411 | 0.97411 | 0.97411 | 0.0 | 82.53 Neigh | 0.060767 | 0.060767 | 0.060767 | 0.0 | 5.15 Comm | 0.035053 | 0.035053 | 0.035053 | 0.0 | 2.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.1095 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 730586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730586 -410.37933 -410.37933 293.16193 213.58588 -213.65399 879.55391 -410.37933 0 730600 -410.38243 -410.38243 292.83575 354.01653 426.67824 97.812482 -410.38243 0 730700 -410.38304 -410.38304 -0.17115474 -0.33416704 0.37496654 -0.55426374 -410.38304 0 730800 -410.38305 -410.38305 -1.7050109 -1.539848 0.075107809 -3.6502925 -410.38305 0 730900 -410.38305 -410.38305 -0.070601023 -0.83144945 0.99052695 -0.37088057 -410.38305 0 731000 -410.38305 -410.38305 -0.14650696 0.25953437 -0.73626761 0.037212369 -410.38305 0 731100 -410.38305 -410.38305 -0.036226397 0.076641376 -0.1031564 -0.082164168 -410.38305 0 731200 -410.38305 -410.38305 -0.012186326 -0.007313639 -0.018837141 -0.010408198 -410.38305 0 731300 -410.38305 -410.38305 0.0011005284 -0.0048538238 0.0034790076 0.0046764013 -410.38305 0 731400 -410.38305 -410.38305 6.7239397e-07 1.0811333e-07 1.0081769e-06 9.0089168e-07 -410.38305 0 731453 -410.38305 -410.38305 -2.9135766e-08 -2.9236124e-08 -1.527583e-08 -4.2895345e-08 -410.38305 0 Loop time of 1.64982 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 = -410.379328608 -410.383050163 -410.383050163 Force two-norm initial, final = 0.831624 4.84235e-11 Force max component initial, final = 0.75216 3.6675e-11 Final line search alpha, max atom move = 1 3.6675e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 79.46 Neigh | 0.044448 | 0.044448 | 0.044448 | 0.0 | 2.69 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 1.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.07 Other | | 0.2651 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 731453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731453 -410.29456 -410.29456 356.6112 120.69051 -149.7954 1098.9385 -410.29456 0 731500 -410.30015 -410.30015 10.141992 12.02308 -80.702709 99.105605 -410.30015 0 731600 -410.3003 -410.3003 -0.60748747 -2.6715312 -2.2732258 3.1222946 -410.3003 0 731700 -410.3003 -410.3003 0.40913233 0.38229574 0.38318307 0.46191819 -410.3003 0 731800 -410.3003 -410.3003 0.17885807 0.25390531 0.17392975 0.10873914 -410.3003 0 731900 -410.3003 -410.3003 0.081629855 0.093085264 0.058098373 0.093705928 -410.3003 0 732000 -410.3003 -410.3003 0.00049134497 -0.0065516616 0.0013713676 0.0066543288 -410.3003 0 732100 -410.3003 -410.3003 -0.00013090041 -0.00016071031 -0.0010276882 0.00079569727 -410.3003 0 732200 -410.3003 -410.3003 -2.2612098e-06 -2.3970153e-06 -2.4056212e-06 -1.9809928e-06 -410.3003 0 732262 -410.3003 -410.3003 3.9043041e-09 5.1811789e-09 8.3250881e-09 -1.7933545e-09 -410.3003 0 Loop time of 0.994192 on 1 procs for 809 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 = -410.29455599 -410.300299467 -410.300299467 Force two-norm initial, final = 1.00404 1.96837e-11 Force max component initial, final = 0.939992 7.12385e-12 Final line search alpha, max atom move = 1 7.12385e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82208 | 0.82208 | 0.82208 | 0.0 | 82.69 Neigh | 0.047372 | 0.047372 | 0.047372 | 0.0 | 4.76 Comm | 0.049802 | 0.049802 | 0.049802 | 0.0 | 5.01 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.07389 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 732262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732262 -410.19846 -410.19846 389.85202 29.075823 -88.509566 1228.9898 -410.19846 0 732300 -410.20532 -410.20532 26.89679 35.952458 44.482619 0.25529223 -410.20532 0 732400 -410.20559 -410.20559 -3.4853827 -15.493576 -6.8281531 11.865581 -410.20559 0 732500 -410.2056 -410.2056 0.56118828 1.4386763 0.59584094 -0.35095239 -410.2056 0 732600 -410.2056 -410.2056 0.020315143 -0.24400648 0.18392598 0.12102593 -410.2056 0 732700 -410.2056 -410.2056 0.18884554 0.18632925 0.26651867 0.11368869 -410.2056 0 732800 -410.2056 -410.2056 0.013141602 -0.011036654 0.059885606 -0.009424147 -410.2056 0 732801 -410.2056 -410.2056 -0.021146822 -0.024057351 -0.032704845 -0.0066782689 -410.2056 0 Loop time of 0.481184 on 1 procs for 539 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 = -410.198460406 -410.205597532 -410.205597532 Force two-norm initial, final = 1.11338 4.94111e-05 Force max component initial, final = 1.05153 2.79923e-05 Final line search alpha, max atom move = 1 2.79923e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38469 | 0.38469 | 0.38469 | 0.0 | 79.95 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 6.55 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 3.47 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04761 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 732801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732801 -410.09753 -410.09753 408.69737 -39.332593 -35.276045 1300.7008 -410.09753 0 732900 -410.10535 -410.10535 68.724663 22.385571 108.25271 75.535707 -410.10535 0 733000 -410.10536 -410.10536 -1.4744866 1.0203291 -3.2566977 -2.1870912 -410.10536 0 733100 -410.10536 -410.10536 -0.5417811 -0.36511562 -0.64241572 -0.61781196 -410.10536 0 733200 -410.10536 -410.10536 -0.010325169 -0.010924272 -0.010628355 -0.0094228807 -410.10536 0 733300 -410.10536 -410.10536 -1.091128e-06 1.9394076e-07 -2.8574991e-06 -6.0982563e-07 -410.10536 0 733400 -410.10536 -410.10536 -7.2579592e-08 -6.6392114e-08 -5.6189127e-08 -9.5157536e-08 -410.10536 0 733500 -410.10536 -410.10536 7.079789e-09 -2.3993136e-08 1.1497918e-08 3.3734585e-08 -410.10536 0 733507 -410.10536 -410.10536 -8.7544557e-10 -3.2076226e-09 -1.9796699e-09 2.5609558e-09 -410.10536 0 Loop time of 0.852409 on 1 procs for 706 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 = -410.097526754 -410.105362753 -410.105362753 Force two-norm initial, final = 1.17689 6.28016e-12 Force max component initial, final = 1.11323 2.74679e-12 Final line search alpha, max atom move = 1 2.74679e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68394 | 0.68394 | 0.68394 | 0.0 | 80.24 Neigh | 0.036138 | 0.036138 | 0.036138 | 0.0 | 4.24 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 4.43 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.09 Other | | 0.09368 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 733507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733507 -409.9979 -409.9979 418.66472 -78.505747 3.0105773 1331.4893 -409.9979 0 733600 -410.00578 -410.00578 -11.350121 -8.0010994 14.499404 -40.548666 -410.00578 0 733700 -410.00579 -410.00579 -0.50183966 -1.1066047 0.54943172 -0.94834604 -410.00579 0 733800 -410.00579 -410.00579 -0.06481649 -0.13803489 -0.16644104 0.11002646 -410.00579 0 733832 -410.00579 -410.00579 -0.020033732 -0.03129995 -0.023385153 -0.0054160917 -410.00579 0 Loop time of 0.560832 on 1 procs for 325 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 = -409.99789783 -410.005794843 -410.005794843 Force two-norm initial, final = 1.20362 4.48879e-05 Force max component initial, final = 1.13995 2.68124e-05 Final line search alpha, max atom move = 1 2.68124e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47185 | 0.47185 | 0.47185 | 0.0 | 84.13 Neigh | 0.028178 | 0.028178 | 0.028178 | 0.0 | 5.02 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 1.81 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.05031 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 70 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 : 733832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733832 -409.90474 -409.90474 408.80419 -102.8021 20.847149 1308.3675 -409.90474 0 733900 -409.91193 -409.91193 -14.970088 -12.141885 -12.723416 -20.044964 -409.91193 0 734000 -409.91203 -409.91203 -3.302747 -3.3226249 -5.8481439 -0.73747236 -409.91203 0 734100 -409.91203 -409.91203 0.061737076 -0.32004503 0.33662581 0.16863045 -409.91203 0 734200 -409.91203 -409.91203 0.011242547 -0.026785973 0.061217268 -0.00070365448 -409.91203 0 734211 -409.91203 -409.91203 0.033086073 0.039547561 -0.030445315 0.090155974 -409.91203 0 Loop time of 0.578277 on 1 procs for 379 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 = -409.904735267 -409.912031665 -409.912031665 Force two-norm initial, final = 1.1812 0.00013589 Force max component initial, final = 1.12054 7.7201e-05 Final line search alpha, max atom move = 1 7.7201e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4557 | 0.4557 | 0.4557 | 0.0 | 78.80 Neigh | 0.048195 | 0.048195 | 0.048195 | 0.0 | 8.33 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 2.13 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.08 Other | | 0.06157 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 734211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734211 -409.90017 -409.90017 60.674846 16.116263 -32.065103 197.97338 -409.90017 0 734300 -409.9003 -409.9003 0.67440909 1.3475927 0.1181428 0.5574918 -409.9003 0 734400 -409.9003 -409.9003 0.31210597 0.47954402 0.20442409 0.25234981 -409.9003 0 734500 -409.9003 -409.9003 0.25719995 0.45188746 0.1352656 0.18444679 -409.9003 0 734600 -409.9003 -409.9003 0.0019736865 -0.019283848 0.020007599 0.0051973086 -409.9003 0 734700 -409.9003 -409.9003 2.5973708e-06 2.1410267e-06 2.9310002e-06 2.7200855e-06 -409.9003 0 734800 -409.9003 -409.9003 2.0632842e-09 -8.7003326e-09 -2.8563161e-08 4.3453346e-08 -409.9003 0 734825 -409.9003 -409.9003 1.3871061e-09 2.1219911e-09 -1.5027949e-09 3.5421222e-09 -409.9003 0 Loop time of 0.583602 on 1 procs for 614 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900169367 -409.900304115 -409.900304115 Force two-norm initial, final = 0.177761 6.15658e-12 Force max component initial, final = 0.169612 3.03459e-12 Final line search alpha, max atom move = 1 3.03459e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49986 | 0.49986 | 0.49986 | 0.0 | 85.65 Neigh | 0.009743 | 0.009743 | 0.009743 | 0.0 | 1.67 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 2.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05576 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 734825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734825 -409.80965 -409.80965 385.34009 -109.33138 31.247757 1234.1039 -409.80965 0 734900 -409.81587 -409.81587 45.587213 25.503435 56.919525 54.338681 -409.81587 0 735000 -409.81591 -409.81591 -2.0834773 0.90973885 -3.0369407 -4.12323 -409.81591 0 735100 -409.81591 -409.81591 0.51905294 0.523345 0.55365136 0.48016245 -409.81591 0 735200 -409.81591 -409.81591 0.13196539 0.069319607 0.18578367 0.1407929 -409.81591 0 735300 -409.81591 -409.81591 -0.00020330061 -0.00022444128 -0.00018841931 -0.00019704123 -409.81591 0 735400 -409.81591 -409.81591 -4.0430015e-07 -5.4938915e-07 -5.1718384e-07 -1.4632746e-07 -409.81591 0 735425 -409.81591 -409.81591 2.66242e-07 8.5188396e-07 1.1541508e-07 -1.6857303e-07 -409.81591 0 Loop time of 0.634217 on 1 procs for 600 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 = -409.809650788 -409.815908635 -409.815908635 Force two-norm initial, final = 1.11282 7.6285e-10 Force max component initial, final = 1.05736 7.30255e-10 Final line search alpha, max atom move = 1 7.30255e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51771 | 0.51771 | 0.51771 | 0.0 | 81.63 Neigh | 0.042835 | 0.042835 | 0.042835 | 0.0 | 6.75 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 2.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.05439 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 62 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 : 735425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735425 -409.73738 -409.73738 318.94232 -141.4671 21.363066 1076.931 -409.73738 0 735500 -409.74203 -409.74203 -35.798668 -27.511483 -58.604842 -21.27968 -409.74203 0 735600 -409.74209 -409.74209 -0.4509171 -7.0552232 4.0875086 1.6149633 -409.74209 0 735700 -409.74209 -409.74209 0.40551783 0.92598366 0.12333949 0.16723033 -409.74209 0 735800 -409.74209 -409.74209 0.30842708 0.090863389 0.35619513 0.47822272 -409.74209 0 735900 -409.74209 -409.74209 -0.0077836472 -0.008238411 -0.0099940539 -0.0051184768 -409.74209 0 736000 -409.74209 -409.74209 -3.04302e-05 -0.00021889171 0.00021250434 -8.4903231e-05 -409.74209 0 736100 -409.74209 -409.74209 -8.693789e-07 7.2469508e-08 -3.8911236e-06 1.2105173e-06 -409.74209 0 736200 -409.74209 -409.74209 -5.426508e-08 -2.2311858e-08 -4.1227571e-08 -9.925581e-08 -409.74209 0 736253 -409.74209 -409.74209 -1.3795893e-09 -3.9391687e-09 -1.9903367e-09 1.7907374e-09 -409.74209 0 Loop time of 0.895662 on 1 procs for 828 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 = -409.737377124 -409.742092371 -409.742092371 Force two-norm initial, final = 0.974659 4.99556e-12 Force max component initial, final = 0.923011 3.37766e-12 Final line search alpha, max atom move = 1 3.37766e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 85.44 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 3.47 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 2.74 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.10 Other | | 0.0737 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 736253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736253 -409.67559 -409.67559 256.55447 -144.37386 13.079405 900.95787 -409.67559 0 736300 -409.67882 -409.67882 -1.3877653 -4.7027011 7.9835617 -7.4441564 -409.67882 0 736400 -409.67891 -409.67891 -0.14640135 0.20638718 -0.023664824 -0.6219264 -409.67891 0 736500 -409.67891 -409.67891 0.013123179 -0.0034271077 -0.0069960225 0.049792667 -409.67891 0 736600 -409.67891 -409.67891 0.0049938267 0.010982278 -0.00072793505 0.0047271369 -409.67891 0 736700 -409.67891 -409.67891 9.2793615e-08 6.91442e-08 1.8160826e-07 2.7628389e-08 -409.67891 0 736800 -409.67891 -409.67891 -6.6388989e-08 -1.8023212e-07 1.1573829e-08 -3.0508672e-08 -409.67891 0 736829 -409.67891 -409.67891 -7.972219e-10 -1.6905556e-08 -3.4624932e-09 1.7976383e-08 -409.67891 0 Loop time of 1.028 on 1 procs for 576 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 = -409.67559176 -409.678905675 -409.678905675 Force two-norm initial, final = 0.818658 2.37444e-11 Force max component initial, final = 0.772408 1.54099e-11 Final line search alpha, max atom move = 1 1.54099e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84949 | 0.84949 | 0.84949 | 0.0 | 82.64 Neigh | 0.039786 | 0.039786 | 0.039786 | 0.0 | 3.87 Comm | 0.033285 | 0.033285 | 0.033285 | 0.0 | 3.24 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.1047 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 63 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 : 736829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736829 -409.62428 -409.62428 212.91882 -101.60219 12.475762 727.88288 -409.62428 0 736900 -409.62645 -409.62645 1.3049179 1.4216948 -1.6943154 4.1873743 -409.62645 0 737000 -409.62648 -409.62648 -2.7384999 2.9495412 -4.4738829 -6.6911578 -409.62648 0 737100 -409.62648 -409.62648 -2.3369473 -1.6508691 -0.27775673 -5.0822161 -409.62648 0 737200 -409.62648 -409.62648 0.60860834 1.1495763 1.7931447 -1.116896 -409.62648 0 737300 -409.62648 -409.62648 -0.024388503 -0.020142262 -0.020162427 -0.032860819 -409.62648 0 737400 -409.62648 -409.62648 -0.0012945493 -0.0018601649 -0.0010460107 -0.00097747234 -409.62648 0 737500 -409.62648 -409.62648 -1.0711635e-05 -9.2096104e-06 -9.3719311e-06 -1.3553363e-05 -409.62648 0 737600 -409.62648 -409.62648 4.7985252e-08 -4.6242064e-08 3.2883697e-08 1.5731412e-07 -409.62648 0 737612 -409.62648 -409.62648 -7.6187166e-10 -2.7749808e-09 -1.158867e-08 1.2078036e-08 -409.62648 0 Loop time of 1.48601 on 1 procs for 783 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 = -409.624282197 -409.626476133 -409.626476133 Force two-norm initial, final = 0.66006 2.80126e-11 Force max component initial, final = 0.624173 1.03564e-11 Final line search alpha, max atom move = 1 1.03564e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2757 | 1.2757 | 1.2757 | 0.0 | 85.85 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 1.66 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 2.50 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1474 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 737612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737612 -409.58398 -409.58398 177.37043 -39.395184 14.59533 556.91114 -409.58398 0 737700 -409.58528 -409.58528 10.586944 16.197655 0.79066542 14.77251 -409.58528 0 737800 -409.58529 -409.58529 -0.7727376 -0.7611314 -0.91620421 -0.64087721 -409.58529 0 737900 -409.58529 -409.58529 -0.20805545 -0.625108 0.091939057 -0.090997389 -409.58529 0 738000 -409.58529 -409.58529 -0.00080863722 0.015333976 -0.099293267 0.081533379 -409.58529 0 738100 -409.58529 -409.58529 -0.0082884236 -0.010434718 -0.010242497 -0.0041880551 -409.58529 0 738200 -409.58529 -409.58529 -0.028100749 -0.03605184 -0.016347184 -0.031903222 -409.58529 0 738207 -409.58529 -409.58529 -0.00052615075 0.0034657342 7.0499362e-05 -0.0051146858 -409.58529 0 Loop time of 1.05371 on 1 procs for 595 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 = -409.583975129 -409.58529224 -409.58529224 Force two-norm initial, final = 0.50239 8.58802e-06 Force max component initial, final = 0.477656 4.38668e-06 Final line search alpha, max atom move = 1 4.38668e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86748 | 0.86748 | 0.86748 | 0.0 | 82.33 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 3.71 Comm | 0.04969 | 0.04969 | 0.04969 | 0.0 | 4.72 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.09662 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 738207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738207 -409.5555 -409.5555 132.24813 2.7649552 12.056976 381.92247 -409.5555 0 738300 -409.55615 -409.55615 1.5921769 -14.795347 10.236102 9.3357755 -409.55615 0 738400 -409.55615 -409.55615 0.24416389 0.2468811 0.35466822 0.13094234 -409.55615 0 738500 -409.55615 -409.55615 0.09814856 0.087085828 0.11382706 0.093532788 -409.55615 0 738600 -409.55615 -409.55615 -0.00012365683 -0.00081445449 0.00043539499 8.0890236e-06 -409.55615 0 738700 -409.55615 -409.55615 -4.4790485e-06 -4.1900896e-06 -5.8671377e-06 -3.3799181e-06 -409.55615 0 738772 -409.55615 -409.55615 -6.3750063e-09 -1.0208457e-07 -7.0683065e-08 1.5364261e-07 -409.55615 0 Loop time of 0.977451 on 1 procs for 565 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 = -409.555504489 -409.556147977 -409.556147977 Force two-norm initial, final = 0.344355 2.3973e-10 Force max component initial, final = 0.327625 1.31799e-10 Final line search alpha, max atom move = 1 1.31799e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81097 | 0.81097 | 0.81097 | 0.0 | 82.97 Neigh | 0.012816 | 0.012816 | 0.012816 | 0.0 | 1.31 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.66 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.1367 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 738772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738772 -409.5399 -409.5399 73.720315 14.690103 3.0228239 203.44802 -409.5399 0 738800 -409.54008 -409.54008 2.0108334 0.91447059 8.307808 -3.1897783 -409.54008 0 738900 -409.54009 -409.54009 -2.1630393 -7.927995 -1.2077767 2.6466536 -409.54009 0 739000 -409.54009 -409.54009 -0.72053272 -0.91581975 -1.3324539 0.0866755 -409.54009 0 739100 -409.54009 -409.54009 -0.027460387 -0.0255116 -0.021266965 -0.035602595 -409.54009 0 739200 -409.54009 -409.54009 0.00052123084 7.9937254e-05 0.00098929741 0.00049445787 -409.54009 0 739300 -409.54009 -409.54009 3.5591128e-06 3.9857372e-06 3.8665931e-06 2.8250083e-06 -409.54009 0 739313 -409.54009 -409.54009 -2.6349861e-05 -3.918672e-05 -1.7657378e-05 -2.2205484e-05 -409.54009 0 Loop time of 0.896013 on 1 procs for 541 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 = -409.539898431 -409.540093705 -409.540093705 Force two-norm initial, final = 0.184355 4.19908e-08 Force max component initial, final = 0.174546 3.36219e-08 Final line search alpha, max atom move = 1 3.36219e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7503 | 0.7503 | 0.7503 | 0.0 | 83.74 Neigh | 0.041772 | 0.041772 | 0.041772 | 0.0 | 4.66 Comm | 0.030695 | 0.030695 | 0.030695 | 0.0 | 3.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.06 Other | | 0.07257 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 739313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739313 -409.538 -409.538 10.055915 13.764693 -10.572298 26.975351 -409.538 0 739400 -409.53801 -409.53801 -0.84726567 -0.47547031 -1.2421907 -0.82413603 -409.53801 0 739500 -409.53801 -409.53801 -0.12428914 -0.073468602 -0.23729004 -0.062108774 -409.53801 0 739600 -409.53801 -409.53801 -0.095075311 -0.20231169 0.10951482 -0.19242907 -409.53801 0 739700 -409.53801 -409.53801 0.00067067807 0.0054648022 0.0051016548 -0.0085544228 -409.53801 0 739793 -409.53801 -409.53801 -4.6743605e-07 2.8245443e-06 2.7186251e-07 -4.4987149e-06 -409.53801 0 Loop time of 0.475822 on 1 procs for 480 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 = -409.537996471 -409.538009241 -409.538009241 Force two-norm initial, final = 0.0313959 5.56208e-09 Force max component initial, final = 0.0231448 3.8599e-09 Final line search alpha, max atom move = 1 3.8599e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41725 | 0.41725 | 0.41725 | 0.0 | 87.69 Neigh | 0.0028708 | 0.0028708 | 0.0028708 | 0.0 | 0.60 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 2.75 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.04204 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 739793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739793 -409.54981 -409.54981 -53.489815 9.6872668 -24.57001 -145.5867 -409.54981 0 739800 -409.54989 -409.54989 -4.3030902 -9.7598026 -6.6462343 3.4967664 -409.54989 0 739900 -409.54992 -409.54992 0.28490687 1.072946 -0.56904434 0.35081899 -409.54992 0 740000 -409.54992 -409.54992 0.0020353685 0.10343058 -0.017161721 -0.080162757 -409.54992 0 740100 -409.54992 -409.54992 1.0655093e-05 6.8531705e-05 3.5873042e-05 -7.2439469e-05 -409.54992 0 740200 -409.54992 -409.54992 5.6752027e-08 -6.9819158e-07 -6.3084111e-07 1.4992888e-06 -409.54992 0 740300 -409.54992 -409.54992 -6.1533197e-08 -1.0110454e-07 -1.1388494e-08 -7.210656e-08 -409.54992 0 740360 -409.54992 -409.54992 -5.2974932e-09 -1.0729263e-08 2.9881454e-09 -8.1513624e-09 -409.54992 0 Loop time of 0.745318 on 1 procs for 567 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 = -409.54981229 -409.549920082 -409.549920082 Force two-norm initial, final = 0.133891 1.29914e-11 Force max component initial, final = 0.124915 9.20519e-12 Final line search alpha, max atom move = 1 9.20519e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66097 | 0.66097 | 0.66097 | 0.0 | 88.68 Neigh | 0.0082612 | 0.0082612 | 0.0082612 | 0.0 | 1.11 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 3.31 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.0507 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 17 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 : 740360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740360 -409.57446 -409.57446 -114.41374 8.0726581 -35.002813 -316.31107 -409.57446 0 740400 -409.57491 -409.57491 12.320402 13.329625 18.498043 5.133537 -409.57491 0 740500 -409.57493 -409.57493 -1.0941182 -0.85657308 -0.2946246 -2.131157 -409.57493 0 740600 -409.57493 -409.57493 -0.87167026 -0.5910884 -0.45326845 -1.5706539 -409.57493 0 740700 -409.57493 -409.57493 -0.31055235 -0.27889348 -0.64871038 -0.0040531797 -409.57493 0 740800 -409.57493 -409.57493 0.17877976 0.13848721 0.093794434 0.30405763 -409.57493 0 740900 -409.57493 -409.57493 -0.0025955722 -0.018945516 -0.010887132 0.022045931 -409.57493 0 741000 -409.57493 -409.57493 -0.0069879173 -0.0020056209 -0.0093533802 -0.0096047509 -409.57493 0 741100 -409.57493 -409.57493 1.1781276e-07 1.7868688e-05 1.8695007e-05 -3.6210257e-05 -409.57493 0 741200 -409.57493 -409.57493 -1.0115677e-08 -6.7661111e-09 -9.3510674e-09 -1.4229854e-08 -409.57493 0 741204 -409.57493 -409.57493 1.0890328e-09 7.8196824e-09 -1.6888282e-09 -2.8637558e-09 -409.57493 0 Loop time of 1.21738 on 1 procs for 844 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 = -409.57445923 -409.574929823 -409.574929823 Force two-norm initial, final = 0.286914 1.84603e-11 Force max component initial, final = 0.271383 6.70812e-12 Final line search alpha, max atom move = 1 6.70812e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 82.60 Neigh | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.38 Comm | 0.051541 | 0.051541 | 0.051541 | 0.0 | 4.23 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.1302 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 741204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741204 -409.61089 -409.61089 -164.83403 30.526886 -38.690799 -486.33818 -409.61089 0 741300 -409.61197 -409.61197 3.4700133 -2.8342081 -3.0837566 16.328005 -409.61197 0 741400 -409.61197 -409.61197 0.85743009 0.93576239 0.45669338 1.1798345 -409.61197 0 741458 -409.61197 -409.61197 0.0032451775 0.021910541 0.024838256 -0.037013265 -409.61197 0 Loop time of 0.424801 on 1 procs for 254 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 = -409.610889722 -409.611969283 -409.611969283 Force two-norm initial, final = 0.439334 8.75236e-05 Force max component initial, final = 0.417214 3.17531e-05 Final line search alpha, max atom move = 1 3.17531e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33406 | 0.33406 | 0.33406 | 0.0 | 78.64 Neigh | 0.035149 | 0.035149 | 0.035149 | 0.0 | 8.27 Comm | 0.0076184 | 0.0076184 | 0.0076184 | 0.0 | 1.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.06 Other | | 0.04767 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 741458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741458 -409.65858 -409.65858 -205.75738 77.484012 -35.58802 -659.16812 -409.65858 0 741500 -409.66043 -409.66043 12.849962 23.567681 16.43602 -1.453815 -409.66043 0 741600 -409.66051 -409.66051 2.161561 -0.14280744 8.7620379 -2.1345474 -409.66051 0 741700 -409.66051 -409.66051 1.0344135 3.3755595 -0.90531034 0.63299137 -409.66051 0 741800 -409.66051 -409.66051 -0.081655062 0.56506661 -0.64463198 -0.16539982 -409.66051 0 741900 -409.66051 -409.66051 -0.010510963 -0.0079095973 -0.032644204 0.0090209126 -409.66051 0 742000 -409.66051 -409.66051 -0.0030292203 -0.0044349595 -0.0021128598 -0.0025398416 -409.66051 0 742100 -409.66051 -409.66051 -5.95929e-06 5.5939808e-05 -2.4109553e-05 -4.9708125e-05 -409.66051 0 742200 -409.66051 -409.66051 8.1612203e-08 6.4643887e-06 -6.4261181e-06 2.0656603e-07 -409.66051 0 742251 -409.66051 -409.66051 4.4644667e-09 -6.8557731e-10 1.0706845e-08 3.372132e-09 -409.66051 0 Loop time of 1.35516 on 1 procs for 793 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 = -409.658577368 -409.660508939 -409.660508939 Force two-norm initial, final = 0.595392 1.18911e-11 Force max component initial, final = 0.565388 9.18198e-12 Final line search alpha, max atom move = 1 9.18198e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 84.06 Neigh | 0.082347 | 0.082347 | 0.082347 | 0.0 | 6.08 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 1.70 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.07 Other | | 0.1094 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 742251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742251 -409.71758 -409.71758 -248.94368 118.32611 -30.703063 -834.45409 -409.71758 0 742300 -409.72053 -409.72053 -10.316131 -49.215913 -4.0554097 22.32293 -409.72053 0 742400 -409.72063 -409.72063 2.4434842 2.7488787 2.8563387 1.7252354 -409.72063 0 742500 -409.72064 -409.72064 -1.3138492 -1.6148053 -0.32194603 -2.0047963 -409.72064 0 742600 -409.72064 -409.72064 -0.75007594 -0.28684993 -1.9668612 0.003483362 -409.72064 0 742700 -409.72064 -409.72064 -0.17664717 -0.19662861 -0.13900706 -0.19430584 -409.72064 0 742786 -409.72064 -409.72064 -0.022465854 -0.046352733 -0.030053082 0.0090082534 -409.72064 0 Loop time of 0.47866 on 1 procs for 535 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 = -409.717584959 -409.720636484 -409.720636484 Force two-norm initial, final = 0.753606 6.19155e-05 Force max component initial, final = 0.715588 3.97347e-05 Final line search alpha, max atom move = 1 3.97347e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3772 | 0.3772 | 0.3772 | 0.0 | 78.80 Neigh | 0.038349 | 0.038349 | 0.038349 | 0.0 | 8.01 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.46 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.04585 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 742786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742786 -409.78842 -409.78842 -303.34886 123.12351 -31.108593 -1002.0615 -409.78842 0 742800 -409.79211 -409.79211 350.21156 451.43686 328.40665 270.79117 -409.79211 0 742900 -409.79283 -409.79283 -5.9161903 -3.4991663 -12.316979 -1.9324259 -409.79283 0 743000 -409.79284 -409.79284 4.7341313 5.7611869 3.9857818 4.4554252 -409.79284 0 743100 -409.79284 -409.79284 -0.3129514 0.61018583 -2.1618574 0.61281743 -409.79284 0 743200 -409.79284 -409.79284 -0.11229632 0.38492817 -0.12455227 -0.59726485 -409.79284 0 743300 -409.79284 -409.79284 -0.19564385 -0.16271871 -0.27726574 -0.14694709 -409.79284 0 743400 -409.79284 -409.79284 -0.06276608 -0.059657298 -0.04006998 -0.088570963 -409.79284 0 743500 -409.79284 -409.79284 -0.0012570316 -0.0048572269 -0.0056075855 0.0066937175 -409.79284 0 743600 -409.79284 -409.79284 -2.4681397e-06 4.465635e-06 -1.1177341e-05 -6.9271335e-07 -409.79284 0 743700 -409.79284 -409.79284 -1.9620746e-09 -4.1795408e-07 -2.4334381e-07 6.5541167e-07 -409.79284 0 743742 -409.79284 -409.79284 -3.0816102e-09 5.4490414e-10 5.6460748e-09 -1.5435809e-08 -409.79284 0 Loop time of 1.4412 on 1 procs for 956 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 = -409.788422918 -409.792840206 -409.792840206 Force two-norm initial, final = 0.902003 2.56785e-11 Force max component initial, final = 0.859103 1.32353e-11 Final line search alpha, max atom move = 1 1.32353e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 78.30 Neigh | 0.086303 | 0.086303 | 0.086303 | 0.0 | 5.99 Comm | 0.030304 | 0.030304 | 0.030304 | 0.0 | 2.10 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.08 Other | | 0.1948 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 116 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 : 743742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743742 -409.87165 -409.87165 -362.17675 94.555141 -36.454734 -1144.6307 -409.87165 0 743800 -409.87741 -409.87741 11.450381 4.6096821 10.291765 19.449698 -409.87741 0 743900 -409.87753 -409.87753 6.5858433 9.7905693 2.367662 7.5992985 -409.87753 0 744000 -409.87753 -409.87753 -1.2164847 -1.4108825 -0.1404435 -2.0981282 -409.87753 0 744100 -409.87753 -409.87753 0.33129708 0.4042482 0.22998953 0.3596535 -409.87753 0 744200 -409.87753 -409.87753 0.022467594 0.022116019 0.024563909 0.020722853 -409.87753 0 744213 -409.87753 -409.87753 -0.0014726724 -0.00350005 0.00080441819 -0.0017223855 -409.87753 0 Loop time of 0.773848 on 1 procs for 471 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 = -409.871649419 -409.87753392 -409.87753392 Force two-norm initial, final = 1.0271 4.98331e-06 Force max component initial, final = 0.981031 2.99822e-06 Final line search alpha, max atom move = 1 2.99822e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63021 | 0.63021 | 0.63021 | 0.0 | 81.44 Neigh | 0.032707 | 0.032707 | 0.032707 | 0.0 | 4.23 Comm | 0.036593 | 0.036593 | 0.036593 | 0.0 | 4.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.07374 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 744213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744213 -409.96709 -409.96709 -406.71628 61.088975 -36.619504 -1244.6183 -409.96709 0 744300 -409.97424 -409.97424 21.859887 29.81026 21.596454 14.172945 -409.97424 0 744400 -409.97427 -409.97427 -0.5712278 -9.145927 4.8567064 2.5755371 -409.97427 0 744500 -409.97427 -409.97427 1.4262227 2.3816603 1.6793362 0.21767169 -409.97427 0 744600 -409.97427 -409.97427 0.25758535 0.34074662 0.22089351 0.21111592 -409.97427 0 744700 -409.97427 -409.97427 -0.0019398458 -0.0069833469 0.0020682641 -0.00090445441 -409.97427 0 744800 -409.97427 -409.97427 -7.1894877e-06 0.00024266124 -0.00017881546 -8.5414248e-05 -409.97427 0 744900 -409.97427 -409.97427 1.7580526e-05 1.851388e-05 1.8230796e-05 1.5996903e-05 -409.97427 0 745000 -409.97427 -409.97427 2.5985405e-09 2.0737886e-09 6.2030714e-09 -4.8123842e-10 -409.97427 0 745012 -409.97427 -409.97427 -6.2539983e-10 -1.3745155e-09 6.1717488e-10 -1.1188589e-09 -409.97427 0 Loop time of 0.711723 on 1 procs for 799 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 = -409.967092744 -409.974269495 -409.974269495 Force two-norm initial, final = 1.1163 2.44072e-12 Force max component initial, final = 1.06635 1.17697e-12 Final line search alpha, max atom move = 1 1.17697e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58508 | 0.58508 | 0.58508 | 0.0 | 82.21 Neigh | 0.030696 | 0.030696 | 0.030696 | 0.0 | 4.31 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 2.95 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.07404 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 745012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745012 -410.07282 -410.07282 -422.3066 39.76046 -18.401507 -1288.2787 -410.07282 0 745100 -410.08052 -410.08052 29.690339 52.942014 55.284121 -19.155117 -410.08052 0 745200 -410.08071 -410.08071 -17.71185 10.294692 -49.995246 -13.434995 -410.08071 0 745300 -410.08081 -410.08081 -6.311587 0.094344487 -13.046826 -5.9822798 -410.08081 0 745400 -410.08081 -410.08081 0.58969937 0.97796024 -0.46529507 1.2564329 -410.08081 0 745500 -410.08081 -410.08081 0.046777547 0.058576009 0.07049002 0.011266612 -410.08081 0 745600 -410.08081 -410.08081 0.091591527 0.13188715 0.11225088 0.030636546 -410.08081 0 745700 -410.08081 -410.08081 0.092365186 0.245989 0.12286615 -0.091759588 -410.08081 0 745800 -410.08081 -410.08081 8.9925355e-06 7.1973157e-05 9.5976326e-05 -0.00014097188 -410.08081 0 745900 -410.08081 -410.08081 -1.119385e-06 -2.7972651e-06 3.2945602e-07 -8.9034588e-07 -410.08081 0 746000 -410.08081 -410.08081 1.2170164e-08 1.4601463e-08 9.6536104e-09 1.225542e-08 -410.08081 0 746012 -410.08081 -410.08081 6.1522289e-10 8.6049532e-10 6.1076639e-10 3.7440697e-10 -410.08081 0 Loop time of 1.08288 on 1 procs for 1000 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 = -410.072824184 -410.080806684 -410.080806684 Force two-norm initial, final = 1.15698 3.20539e-12 Force max component initial, final = 1.10333 7.3653e-13 Final line search alpha, max atom move = 1 7.3653e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85636 | 0.85636 | 0.85636 | 0.0 | 79.08 Neigh | 0.06327 | 0.06327 | 0.06327 | 0.0 | 5.84 Comm | 0.05654 | 0.05654 | 0.05654 | 0.0 | 5.22 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.09 Other | | 0.1056 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 150 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 : 746012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746012 -410.18448 -410.18448 -406.51061 25.264373 22.529338 -1267.3255 -410.18448 0 746100 -410.19246 -410.19246 8.773443 9.5690173 17.6067 -0.85538847 -410.19246 0 746200 -410.19254 -410.19254 -1.9406035 1.0915696 -2.1861556 -4.7272247 -410.19254 0 746300 -410.19254 -410.19254 -0.10943624 -0.23672036 0.13148948 -0.22307782 -410.19254 0 746400 -410.19254 -410.19254 0.014217606 0.029467935 0.020808359 -0.0076234745 -410.19254 0 746500 -410.19254 -410.19254 0.00081101889 0.0014055309 0.0010946221 -6.7096304e-05 -410.19254 0 746600 -410.19254 -410.19254 5.923986e-07 4.2852737e-06 -1.5638304e-06 -9.4424755e-07 -410.19254 0 746700 -410.19254 -410.19254 -2.5065497e-07 -4.0264466e-07 -1.4811131e-07 -2.0120894e-07 -410.19254 0 746769 -410.19254 -410.19254 1.2912467e-08 2.410567e-08 2.1088168e-08 -6.4564363e-09 -410.19254 0 Loop time of 0.775432 on 1 procs for 757 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 = -410.184475699 -410.19254183 -410.19254183 Force two-norm initial, final = 1.14108 3.19548e-11 Force max component initial, final = 1.08496 2.06255e-11 Final line search alpha, max atom move = 1 2.06255e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62812 | 0.62812 | 0.62812 | 0.0 | 81.00 Neigh | 0.033461 | 0.033461 | 0.033461 | 0.0 | 4.32 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 2.59 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.09289 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 746769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746769 -410.2954 -410.2954 -365.81027 0.22963498 80.454689 -1178.1151 -410.2954 0 746800 -410.30242 -410.30242 26.590594 28.04791 16.371976 35.351896 -410.30242 0 746900 -410.30271 -410.30271 8.0361151 13.22235 9.747679 1.1383159 -410.30271 0 747000 -410.30272 -410.30272 3.9233408 2.6727667 7.9856619 1.1115937 -410.30272 0 747100 -410.30272 -410.30272 2.2731127 1.6719438 4.6775091 0.46988525 -410.30272 0 747200 -410.30272 -410.30272 1.1753611 1.3680882 2.3215968 -0.16360161 -410.30272 0 747300 -410.30272 -410.30272 0.15931637 0.051116942 0.10930043 0.31753173 -410.30272 0 747400 -410.30272 -410.30272 0.11819426 0.12979031 0.22422315 0.00056932614 -410.30272 0 747500 -410.30272 -410.30272 7.6713507e-05 -0.0015182175 -0.00072707689 0.0024754349 -410.30272 0 747600 -410.30272 -410.30272 3.7352801e-09 5.0020482e-08 3.1970453e-07 -3.5851917e-07 -410.30272 0 747694 -410.30272 -410.30272 -9.5266637e-09 -1.6889328e-08 -8.0168792e-09 -3.6737835e-09 -410.30272 0 Loop time of 1.25226 on 1 procs for 925 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 = -410.295395571 -410.302723298 -410.302723298 Force two-norm initial, final = 1.06608 3.01435e-11 Force max component initial, final = 1.00823 1.44469e-11 Final line search alpha, max atom move = 1 1.44469e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 82.14 Neigh | 0.030494 | 0.030494 | 0.030494 | 0.0 | 2.44 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 1.97 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.07 Other | | 0.1674 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 747694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747694 -410.3975 -410.3975 -308.13489 -46.741198 146.1272 -1023.7907 -410.3975 0 747700 -410.40178 -410.40178 139.8977 286.72605 73.208134 59.758933 -410.40178 0 747800 -410.40334 -410.40334 -7.9325884 0.008460148 -18.829099 -4.9771265 -410.40334 0 747900 -410.40334 -410.40334 -2.005665 -2.4223671 -0.5058366 -3.0887914 -410.40334 0 748000 -410.40334 -410.40334 -0.98217238 -0.98492169 -3.0889983 1.1274028 -410.40334 0 748100 -410.40334 -410.40334 0.04478069 0.051094664 0.050675218 0.032572189 -410.40334 0 748200 -410.40334 -410.40334 -0.00011150239 -0.00026848871 0.0011543248 -0.0012203432 -410.40334 0 748300 -410.40334 -410.40334 -0.00050586895 -0.00033041622 -0.00048427865 -0.00070291199 -410.40334 0 748400 -410.40334 -410.40334 -6.4522634e-06 -7.5919022e-06 -7.160941e-06 -4.603947e-06 -410.40334 0 748481 -410.40334 -410.40334 -7.0754191e-09 8.3589587e-09 1.1682813e-09 -3.0753497e-08 -410.40334 0 Loop time of 0.673026 on 1 procs for 787 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 = -410.397498306 -410.403343956 -410.403343956 Force two-norm initial, final = 0.937011 3.4876e-11 Force max component initial, final = 0.875897 2.63175e-11 Final line search alpha, max atom move = 1 2.63175e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56793 | 0.56793 | 0.56793 | 0.0 | 84.38 Neigh | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.46 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 3.07 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.06028 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 748481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748481 -410.48256 -410.48256 -238.88261 -114.77839 211.15469 -813.02412 -410.48256 0 748500 -410.48611 -410.48611 -159.67239 -212.29262 112.03026 -378.75481 -410.48611 0 748600 -410.48645 -410.48645 -13.855297 -15.459054 -19.760174 -6.346662 -410.48645 0 748700 -410.48646 -410.48646 0.85034547 0.44118738 1.0642306 1.0456185 -410.48646 0 748800 -410.48646 -410.48646 0.065590196 0.0020012612 0.14801414 0.046755189 -410.48646 0 748900 -410.48646 -410.48646 0.016900682 0.033709431 0.0088089275 0.0081836879 -410.48646 0 749000 -410.48646 -410.48646 -2.2604905e-07 1.9439239e-05 -1.8405607e-05 -1.7117792e-06 -410.48646 0 749100 -410.48646 -410.48646 -6.6993493e-08 5.2496368e-07 2.0383659e-06 -2.7643101e-06 -410.48646 0 749151 -410.48646 -410.48646 -6.8978312e-08 -2.3215859e-08 -4.7115509e-08 -1.3660357e-07 -410.48646 0 Loop time of 0.557325 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 = -410.482557799 -410.486460597 -410.486460597 Force two-norm initial, final = 0.767525 1.37858e-10 Force max component initial, final = 0.695407 1.16868e-10 Final line search alpha, max atom move = 1 1.16868e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45044 | 0.45044 | 0.45044 | 0.0 | 80.82 Neigh | 0.033795 | 0.033795 | 0.033795 | 0.0 | 6.06 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 3.41 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.12 Other | | 0.05326 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 749151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749151 -410.54378 -410.54378 -161.69598 -194.21395 269.2065 -560.08051 -410.54378 0 749200 -410.54568 -410.54568 -4.3478781 27.979094 -23.167167 -17.855562 -410.54568 0 749300 -410.54577 -410.54577 -2.1913311 -2.2930253 -0.59526753 -3.6857005 -410.54577 0 749400 -410.54577 -410.54577 -0.093038266 -0.12751779 -0.13609608 -0.015500929 -410.54577 0 749477 -410.54577 -410.54577 0.0098704143 -0.0041585505 0.005995356 0.027774437 -410.54577 0 Loop time of 0.402343 on 1 procs for 326 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 = -410.543784138 -410.545769859 -410.545769859 Force two-norm initial, final = 0.585087 5.86038e-05 Force max component initial, final = 0.478968 2.37561e-05 Final line search alpha, max atom move = 1 2.37561e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33169 | 0.33169 | 0.33169 | 0.0 | 82.44 Neigh | 0.035506 | 0.035506 | 0.035506 | 0.0 | 8.82 Comm | 0.010236 | 0.010236 | 0.010236 | 0.0 | 2.54 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.02453 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 749477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749477 -410.57751 -410.57751 -82.283703 -271.77235 315.37723 -290.45599 -410.57751 0 749500 -410.57808 -410.57808 -5.6054274 -17.24299 -1.4097589 1.8364672 -410.57808 0 749600 -410.57814 -410.57814 2.211112 3.2854623 0.24306858 3.104805 -410.57814 0 749700 -410.57814 -410.57814 1.1704602 1.3597665 0.6250983 1.5265158 -410.57814 0 749800 -410.57814 -410.57814 0.10407441 0.17779923 0.086596998 0.047827009 -410.57814 0 749900 -410.57814 -410.57814 0.06345727 0.48496522 -0.050783826 -0.24380959 -410.57814 0 750000 -410.57814 -410.57814 -0.0023366588 -0.0059336113 -3.2090853e-05 -0.0010442744 -410.57814 0 750100 -410.57814 -410.57814 4.3533784e-06 -0.00023768587 0.00033777005 -8.7024046e-05 -410.57814 0 750103 -410.57814 -410.57814 1.3567187e-06 -9.7056621e-05 8.779216e-05 1.3334617e-05 -410.57814 0 Loop time of 0.818415 on 1 procs for 626 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 = -410.577507726 -410.578143624 -410.578143624 Force two-norm initial, final = 0.445253 1.23562e-07 Force max component initial, final = 0.26967 8.30014e-08 Final line search alpha, max atom move = 1 8.30014e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64604 | 0.64604 | 0.64604 | 0.0 | 78.94 Neigh | 0.035993 | 0.035993 | 0.035993 | 0.0 | 4.40 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 2.18 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.1177 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 52 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 : 750103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750103 -410.58431 -410.58431 -10.175268 -335.19538 345.59718 -40.927603 -410.58431 0 750200 -410.58442 -410.58442 -0.87815635 -1.8552685 2.2845461 -3.0637467 -410.58442 0 750300 -410.58443 -410.58443 1.8657758 1.7960711 0.88549309 2.9157631 -410.58443 0 750400 -410.58443 -410.58443 -0.38058599 0.28353042 -0.15268036 -1.272608 -410.58443 0 750500 -410.58443 -410.58443 -0.0065326983 0.024141127 -0.028997854 -0.014741368 -410.58443 0 750600 -410.58443 -410.58443 0.0027042906 0.0025963358 0.0022207553 0.0032957806 -410.58443 0 750700 -410.58443 -410.58443 1.9034585e-07 9.4563032e-07 -2.5185659e-07 -1.2273619e-07 -410.58443 0 750800 -410.58443 -410.58443 2.5093425e-07 3.6008596e-07 2.5661147e-07 1.3610531e-07 -410.58443 0 750900 -410.58443 -410.58443 -2.4503044e-09 -3.2404013e-09 6.8842582e-09 -1.099477e-08 -410.58443 0 750922 -410.58443 -410.58443 7.0731471e-09 -1.6320169e-09 1.4215731e-09 2.1429885e-08 -410.58443 0 Loop time of 1.1855 on 1 procs for 819 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 = -410.58430523 -410.584425666 -410.584425666 Force two-norm initial, final = 0.413969 1.9344e-11 Force max component initial, final = 0.295493 1.83233e-11 Final line search alpha, max atom move = 1 1.83233e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 84.68 Neigh | 0.036077 | 0.036077 | 0.036077 | 0.0 | 3.04 Comm | 0.049352 | 0.049352 | 0.049352 | 0.0 | 4.16 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.07 Other | | 0.09513 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 16 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 : 750922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750922 -410.56864 -410.56864 44.781753 -376.61509 355.90863 155.05171 -410.56864 0 751000 -410.56889 -410.56889 1.3909265 2.410613 1.5982901 0.16387649 -410.56889 0 751100 -410.56889 -410.56889 0.1609604 0.41686103 -0.45649355 0.52251374 -410.56889 0 751200 -410.56889 -410.56889 0.10547839 0.22809457 0.12634336 -0.038002766 -410.56889 0 751300 -410.56889 -410.56889 0.0002889435 0.0083336369 0.013520573 -0.020987379 -410.56889 0 751400 -410.56889 -410.56889 -0.00017485979 -9.4626879e-05 -0.00026699638 -0.00016295613 -410.56889 0 751500 -410.56889 -410.56889 1.0640425e-06 1.6083628e-06 -1.0197847e-06 2.6035495e-06 -410.56889 0 751554 -410.56889 -410.56889 2.4895983e-08 7.5526675e-09 3.0420791e-08 3.6714491e-08 -410.56889 0 Loop time of 0.546187 on 1 procs for 632 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 = -410.568644112 -410.568892368 -410.568892368 Force two-norm initial, final = 0.465363 5.58397e-11 Force max component initial, final = 0.322011 3.13899e-11 Final line search alpha, max atom move = 1 3.13899e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43604 | 0.43604 | 0.43604 | 0.0 | 79.83 Neigh | 0.003619 | 0.003619 | 0.003619 | 0.0 | 0.66 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.08981 | | | 16.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 751554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751554 -410.53717 -410.53717 80.878099 -388.69324 345.41461 285.91292 -410.53717 0 751600 -410.53776 -410.53776 4.1091202 2.4214284 6.1525151 3.7534172 -410.53776 0 751700 -410.53777 -410.53777 -3.4564574 -3.5133775 -1.1176744 -5.7383203 -410.53777 0 751800 -410.53777 -410.53777 -1.4288292 -2.2763097 -0.95577215 -1.0544058 -410.53777 0 751900 -410.53777 -410.53777 -0.54671617 -1.2806355 0.67586002 -1.035373 -410.53777 0 752000 -410.53777 -410.53777 -0.013277247 0.03044258 -0.028505858 -0.041768462 -410.53777 0 752100 -410.53777 -410.53777 -0.0070450635 0.0052892342 -0.010337794 -0.016086631 -410.53777 0 752200 -410.53777 -410.53777 -0.0016607941 -0.00094126387 -0.00049436056 -0.0035467578 -410.53777 0 752300 -410.53777 -410.53777 -1.2590055e-07 -7.3344549e-07 -3.1427559e-07 6.7001942e-07 -410.53777 0 752400 -410.53777 -410.53777 -2.4821604e-09 -4.5226475e-09 1.3626239e-09 -4.2864576e-09 -410.53777 0 752426 -410.53777 -410.53777 1.215589e-08 1.096634e-08 1.6865374e-08 8.6359552e-09 -410.53777 0 Loop time of 0.856528 on 1 procs for 872 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 = -410.537172601 -410.537772847 -410.537772847 Force two-norm initial, final = 0.516426 2.1293e-11 Force max component initial, final = 0.332349 1.44178e-11 Final line search alpha, max atom move = 1 1.44178e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71458 | 0.71458 | 0.71458 | 0.0 | 83.43 Neigh | 0.0087309 | 0.0087309 | 0.0087309 | 0.0 | 1.02 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 2.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.1101 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 752426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752426 -410.49697 -410.49697 105.29337 -361.94753 316.69862 361.12901 -410.49697 0 752500 -410.49781 -410.49781 15.702226 3.286169 10.400721 33.419789 -410.49781 0 752600 -410.49783 -410.49783 0.13860446 0.17212468 0.12988247 0.11380623 -410.49783 0 752700 -410.49783 -410.49783 0.010188717 -0.0081328328 -0.023075631 0.061774615 -410.49783 0 752800 -410.49783 -410.49783 5.4012515e-05 0.00056965477 0.00051710411 -0.00092472134 -410.49783 0 752900 -410.49783 -410.49783 -2.2443286e-07 -2.0772493e-07 -2.3283531e-07 -2.3273835e-07 -410.49783 0 752958 -410.49783 -410.49783 -4.5099621e-09 -7.192901e-09 -1.239584e-09 -5.0974014e-09 -410.49783 0 Loop time of 0.418402 on 1 procs for 532 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 = -410.496965065 -410.497832733 -410.497832733 Force two-norm initial, final = 0.528281 9.29687e-12 Force max component initial, final = 0.309497 6.15291e-12 Final line search alpha, max atom move = 1 6.15291e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34491 | 0.34491 | 0.34491 | 0.0 | 82.43 Neigh | 0.01898 | 0.01898 | 0.01898 | 0.0 | 4.54 Comm | 0.013843 | 0.013843 | 0.013843 | 0.0 | 3.31 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.13 Other | | 0.04005 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 752958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752958 -410.45443 -410.45443 129.52683 -281.25265 274.96392 394.86923 -410.45443 0 753000 -410.45533 -410.45533 5.7897561 -2.5071785 -11.932552 31.808999 -410.45533 0 753100 -410.45538 -410.45538 1.7382673 7.8601086 3.5337202 -6.179027 -410.45538 0 753200 -410.45538 -410.45538 0.28000496 0.26999744 0.62954401 -0.059526573 -410.45538 0 753300 -410.45538 -410.45538 -0.0041949744 -0.0290947 0.080409725 -0.063899949 -410.45538 0 753400 -410.45538 -410.45538 -0.0018121716 -0.0024675598 -0.0013151456 -0.0016538094 -410.45538 0 753500 -410.45538 -410.45538 -1.3346974e-06 3.0080545e-05 -5.606087e-05 2.1976233e-05 -410.45538 0 753600 -410.45538 -410.45538 3.8814836e-07 4.0200721e-07 3.9002065e-07 3.7241722e-07 -410.45538 0 753700 -410.45538 -410.45538 1.3031865e-09 2.6994723e-08 -1.7785933e-08 -5.2992312e-09 -410.45538 0 753767 -410.45538 -410.45538 8.0287325e-10 -1.0165342e-10 2.0591856e-09 4.5108756e-10 -410.45538 0 Loop time of 0.916286 on 1 procs for 809 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 = -410.454429679 -410.455376107 -410.455376107 Force two-norm initial, final = 0.493509 2.90413e-12 Force max component initial, final = 0.337674 1.76083e-12 Final line search alpha, max atom move = 1 1.76083e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77613 | 0.77613 | 0.77613 | 0.0 | 84.70 Neigh | 0.024308 | 0.024308 | 0.024308 | 0.0 | 2.65 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 2.44 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.09244 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 753767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753767 -410.41468 -410.41468 156.61731 -149.77902 225.63896 393.99199 -410.41468 0 753800 -410.41547 -410.41547 -57.473342 -105.06346 -41.186042 -26.17052 -410.41547 0 753900 -410.41553 -410.41553 -1.5606179 -2.8146485 0.63124053 -2.4984457 -410.41553 0 754000 -410.41553 -410.41553 -0.045190342 -0.60639934 0.58104797 -0.11021966 -410.41553 0 754100 -410.41553 -410.41553 -0.0045788329 0.001804268 -0.0029682943 -0.012572472 -410.41553 0 754154 -410.41553 -410.41553 0.0012617819 0.00030465477 0.0024282725 0.0010524185 -410.41553 0 Loop time of 0.383959 on 1 procs for 387 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 = -410.414676014 -410.41552962 -410.41552962 Force two-norm initial, final = 0.426559 1.51633e-05 Force max component initial, final = 0.336955 2.71558e-06 Final line search alpha, max atom move = 1 2.71558e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29893 | 0.29893 | 0.29893 | 0.0 | 77.85 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 7.98 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 2.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.04344 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 754154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754154 -410.38146 -410.38146 172.48314 -10.833234 171.19569 357.08696 -410.38146 0 754200 -410.38207 -410.38207 62.761379 111.99797 72.929761 3.3564095 -410.38207 0 754300 -410.38209 -410.38209 -0.81682026 -0.87442203 -0.84120228 -0.73483647 -410.38209 0 754400 -410.38209 -410.38209 -0.0052505854 -0.023941674 -0.039646331 0.047836249 -410.38209 0 754500 -410.38209 -410.38209 -7.4735391e-05 -0.00079582875 -0.0005213432 0.0010929658 -410.38209 0 754600 -410.38209 -410.38209 -1.2014134e-07 -5.8368704e-08 -2.8974658e-07 -1.2308743e-08 -410.38209 0 754660 -410.38209 -410.38209 -1.8306642e-08 -2.1232361e-08 -2.4835903e-08 -8.8516617e-09 -410.38209 0 Loop time of 0.417534 on 1 procs for 506 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 = -410.381455265 -410.382092419 -410.382092419 Force two-norm initial, final = 0.35427 3.13671e-11 Force max component initial, final = 0.305428 2.12453e-11 Final line search alpha, max atom move = 1 2.12453e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34552 | 0.34552 | 0.34552 | 0.0 | 82.75 Neigh | 0.015791 | 0.015791 | 0.015791 | 0.0 | 3.78 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 3.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.12 Other | | 0.04192 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 40 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 : 754660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754660 -410.35754 -410.35754 154.72635 73.696765 110.87594 279.60635 -410.35754 0 754700 -410.35789 -410.35789 -1.8154177 -8.4176847 15.89809 -12.926658 -410.35789 0 754800 -410.3579 -410.3579 -0.94494218 -1.6130101 -0.16298248 -1.0588339 -410.3579 0 754900 -410.3579 -410.3579 0.010570164 0.011453509 -0.22116531 0.2414223 -410.3579 0 755000 -410.3579 -410.3579 -0.053431157 -0.077130652 -0.0070359549 -0.076126864 -410.3579 0 755100 -410.3579 -410.3579 -9.0264741e-05 4.355748e-05 -0.00092894025 0.00061458854 -410.3579 0 755200 -410.3579 -410.3579 -5.4563974e-06 0.0001694185 -0.00020829175 2.2504055e-05 -410.3579 0 755300 -410.3579 -410.3579 -1.7114547e-08 6.903068e-08 -1.711507e-07 5.0776376e-08 -410.3579 0 755350 -410.3579 -410.3579 4.0383103e-08 2.3898039e-08 4.7539258e-08 4.9712013e-08 -410.3579 0 Loop time of 0.658689 on 1 procs for 690 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 = -410.357542858 -410.357895356 -410.357895356 Force two-norm initial, final = 0.275141 8.14473e-11 Force max component initial, final = 0.239187 4.25262e-11 Final line search alpha, max atom move = 1 4.25262e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 82.83 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 1.69 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 5.34 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.06598 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 755350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755350 -410.34492 -410.34492 92.524403 69.348049 43.52231 164.70285 -410.34492 0 755400 -410.34502 -410.34502 -4.8504855 -5.8213942 0.17053007 -8.9005923 -410.34502 0 755500 -410.34502 -410.34502 -0.68471271 -1.1033019 -0.69779811 -0.2530381 -410.34502 0 755600 -410.34502 -410.34502 0.055328685 0.082580134 0.053948331 0.02945759 -410.34502 0 755629 -410.34502 -410.34502 -0.0010116859 -0.00079523354 -0.0024106043 0.00017078013 -410.34502 0 Loop time of 0.223466 on 1 procs for 279 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 = -410.344920048 -410.345020239 -410.345020239 Force two-norm initial, final = 0.161502 3.0507e-06 Force max component initial, final = 0.14091 2.06258e-06 Final line search alpha, max atom move = 1 2.06258e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18383 | 0.18383 | 0.18383 | 0.0 | 82.26 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 4.78 Comm | 0.007453 | 0.007453 | 0.007453 | 0.0 | 3.34 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.12 Other | | 0.02117 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 755629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755629 -410.34428 -410.34428 1.6817107 5.8283906 -27.665367 26.882109 -410.34428 0 755700 -410.3443 -410.3443 -0.008621405 0.033820908 0.0055001419 -0.065185265 -410.3443 0 755800 -410.3443 -410.3443 -0.10600006 -0.08499974 -0.18963621 -0.043364229 -410.3443 0 755900 -410.3443 -410.3443 -0.42711316 0.03094823 -0.90609309 -0.40619463 -410.3443 0 756000 -410.3443 -410.3443 -0.00046831665 0.017890622 0.0016927012 -0.020988274 -410.3443 0 756100 -410.3443 -410.3443 0.013998822 0.056882861 0.05251772 -0.067404114 -410.3443 0 756200 -410.3443 -410.3443 0.00040515312 0.00026578541 -0.00034742924 0.0012971032 -410.3443 0 756300 -410.3443 -410.3443 0.00043480539 0.00053441375 -0.00058050158 0.001350504 -410.3443 0 756400 -410.3443 -410.3443 1.3864685e-06 1.2191552e-06 1.4983117e-06 1.4419386e-06 -410.3443 0 756446 -410.3443 -410.3443 4.2203063e-08 4.7362332e-08 2.4605266e-08 5.4641592e-08 -410.3443 0 Loop time of 0.773181 on 1 procs for 817 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344284336 -410.344298481 -410.344298481 Force two-norm initial, final = 0.0374981 7.36181e-11 Force max component initial, final = 0.0236706 4.67507e-11 Final line search alpha, max atom move = 1 4.67507e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65423 | 0.65423 | 0.65423 | 0.0 | 84.62 Neigh | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.18 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 2.52 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.11 Other | | 0.09705 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 756446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756446 -410.35471 -410.35471 -83.36149 -39.794206 -95.374851 -114.91541 -410.35471 0 756500 -410.35486 -410.35486 -1.236274 -6.6230308 9.1623674 -6.2481585 -410.35486 0 756600 -410.35486 -410.35486 -0.061899492 0.91389562 -0.51758677 -0.58200733 -410.35486 0 756700 -410.35486 -410.35486 -0.07283579 0.23096645 -0.12240268 -0.32707114 -410.35486 0 756800 -410.35486 -410.35486 -0.00025994276 -0.0016078939 -0.0034470556 0.0042751212 -410.35486 0 756900 -410.35486 -410.35486 0.0083700692 0.010636785 0.00440144 0.010071982 -410.35486 0 757000 -410.35486 -410.35486 -1.4527864e-05 -6.0727302e-06 -1.947266e-05 -1.8038201e-05 -410.35486 0 757100 -410.35486 -410.35486 1.3931274e-07 1.7509724e-07 1.0953325e-07 1.3330774e-07 -410.35486 0 757195 -410.35486 -410.35486 8.614187e-09 1.4329697e-08 2.6420513e-09 8.8708132e-09 -410.35486 0 Loop time of 1.11877 on 1 procs for 749 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 = -410.354713628 -410.354860645 -410.354860645 Force two-norm initial, final = 0.142803 1.6959e-11 Force max component initial, final = 0.098322 1.22599e-11 Final line search alpha, max atom move = 1 1.22599e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94757 | 0.94757 | 0.94757 | 0.0 | 84.70 Neigh | 0.007822 | 0.007822 | 0.007822 | 0.0 | 0.70 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 2.90 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.07 Other | | 0.13 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 757195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757195 -410.3744 -410.3744 -138.61391 -12.184908 -155.51197 -248.14484 -410.3744 0 757200 -410.37472 -410.37472 -31.790056 -38.496397 114.71731 -171.59108 -410.37472 0 757300 -410.37484 -410.37484 4.7771419 -4.6845541 9.9199564 9.0960236 -410.37484 0 757400 -410.37484 -410.37484 0.25981161 0.12509734 1.2979918 -0.64365436 -410.37484 0 757500 -410.37484 -410.37484 0.31971094 0.17408442 -0.12520318 0.91025157 -410.37484 0 757600 -410.37484 -410.37484 0.00057748198 0.00064321334 0.00038325555 0.00070597704 -410.37484 0 757700 -410.37484 -410.37484 0.00020755857 0.00021856057 0.00026222287 0.00014189226 -410.37484 0 757764 -410.37484 -410.37484 1.4833337e-06 1.7278977e-06 1.7961991e-06 9.2590433e-07 -410.37484 0 Loop time of 0.678139 on 1 procs for 569 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 = -410.374404411 -410.374840013 -410.374840013 Force two-norm initial, final = 0.265399 3.01492e-09 Force max component initial, final = 0.2123 1.53661e-09 Final line search alpha, max atom move = 1 1.53661e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58218 | 0.58218 | 0.58218 | 0.0 | 85.85 Neigh | 0.014918 | 0.014918 | 0.014918 | 0.0 | 2.20 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 2.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.06413 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 757764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757764 -410.40153 -410.40153 -166.78097 76.081904 -209.87144 -366.55338 -410.40153 0 757800 -410.40226 -410.40226 24.111367 10.438249 73.544274 -11.648423 -410.40226 0 757900 -410.40231 -410.40231 6.2516923 19.849267 5.9838458 -7.0780354 -410.40231 0 758000 -410.40232 -410.40232 2.0219281 4.8430146 0.50153854 0.72123127 -410.40232 0 758100 -410.40232 -410.40232 1.3529507 0.65655301 0.2049801 3.1973189 -410.40232 0 758200 -410.40232 -410.40232 -0.85902847 -1.3410364 -0.27771075 -0.95833825 -410.40232 0 758300 -410.40232 -410.40232 -0.40663622 -0.44865408 -0.49386176 -0.27739283 -410.40232 0 758400 -410.40232 -410.40232 -0.19223246 -0.32303347 -0.44537454 0.19171062 -410.40232 0 758500 -410.40232 -410.40232 -0.02635314 -0.028692067 -0.017181007 -0.033186346 -410.40232 0 758600 -410.40232 -410.40232 -5.5227718e-05 -5.9696458e-05 -4.329282e-05 -6.2693877e-05 -410.40232 0 758700 -410.40232 -410.40232 -2.4076566e-09 -1.8919518e-09 -9.5164245e-09 4.1854063e-09 -410.40232 0 758742 -410.40232 -410.40232 -7.7785219e-09 2.147365e-09 -1.0958839e-08 -1.4524091e-08 -410.40232 0 Loop time of 0.847642 on 1 procs for 978 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 = -410.401528533 -410.402322708 -410.402322708 Force two-norm initial, final = 0.383581 1.70828e-11 Force max component initial, final = 0.313569 1.24251e-11 Final line search alpha, max atom move = 1 1.24251e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68012 | 0.68012 | 0.68012 | 0.0 | 80.24 Neigh | 0.052501 | 0.052501 | 0.052501 | 0.0 | 6.19 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 3.49 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.12 Other | | 0.08425 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 108 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 : 758742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758742 -410.43403 -410.43403 -178.84013 178.22452 -260.68803 -454.05687 -410.43403 0 758800 -410.43511 -410.43511 19.183205 14.709169 26.255675 16.584771 -410.43511 0 758900 -410.43514 -410.43514 -1.3930214 3.0782281 -2.2611624 -4.9961299 -410.43514 0 759000 -410.43514 -410.43514 -0.28847956 -0.45845743 -0.55663899 0.14965774 -410.43514 0 759100 -410.43514 -410.43514 -0.033500222 -0.11643967 0.064929077 -0.048990072 -410.43514 0 759200 -410.43514 -410.43514 -9.0078896e-05 0.0022818637 -0.0013957652 -0.0011563352 -410.43514 0 759300 -410.43514 -410.43514 -6.409228e-06 -3.5388523e-06 -8.4117171e-06 -7.2771145e-06 -410.43514 0 759372 -410.43514 -410.43514 6.4578475e-08 1.220008e-07 5.1953479e-08 1.9781148e-08 -410.43514 0 Loop time of 0.98671 on 1 procs for 630 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 = -410.434031204 -410.435144589 -410.435144589 Force two-norm initial, final = 0.48942 1.17124e-10 Force max component initial, final = 0.388371 1.04317e-10 Final line search alpha, max atom move = 1 1.04317e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80947 | 0.80947 | 0.80947 | 0.0 | 82.04 Neigh | 0.021097 | 0.021097 | 0.021097 | 0.0 | 2.14 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 1.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.137 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 759372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759372 -410.46859 -410.46859 -175.76955 260.49545 -306.47601 -481.32809 -410.46859 0 759400 -410.46969 -410.46969 9.1380692 18.627168 7.9759491 0.81109102 -410.46969 0 759500 -410.4698 -410.4698 -7.8585058 -5.8869502 -9.4113359 -8.2772314 -410.4698 0 759600 -410.4698 -410.4698 0.77154139 1.8043387 0.24156389 0.26872156 -410.4698 0 759700 -410.4698 -410.4698 0.94531911 1.7226419 0.50876596 0.60454946 -410.4698 0 759761 -410.4698 -410.4698 0.10927475 0.12351335 0.12768352 0.076627381 -410.4698 0 Loop time of 0.62305 on 1 procs for 389 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468589213 -410.469804311 -410.469804311 Force two-norm initial, final = 0.551224 0.000207271 Force max component initial, final = 0.411634 0.000109195 Final line search alpha, max atom move = 1 0.000109195 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 79.53 Neigh | 0.068804 | 0.068804 | 0.068804 | 0.0 | 11.04 Comm | 0.011381 | 0.011381 | 0.011381 | 0.0 | 1.83 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.06 Other | | 0.04688 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 52 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 : 759761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759761 -410.49972 -410.49972 -147.91918 318.09319 -341.86255 -419.98818 -410.49972 0 759800 -410.5006 -410.5006 -4.8151609 26.446027 -8.2621189 -32.62939 -410.5006 0 759900 -410.50067 -410.50067 9.7195882 4.9939132 5.8719186 18.292933 -410.50067 0 760000 -410.50068 -410.50068 1.6380786 3.3289781 -0.74539445 2.3306523 -410.50068 0 760100 -410.50068 -410.50068 2.0131356 3.4439436 0.084092407 2.5113708 -410.50068 0 760200 -410.50068 -410.50068 0.069790949 0.05103657 0.065326185 0.093010092 -410.50068 0 760300 -410.50068 -410.50068 0.00026774095 0.0013667103 -0.00021464466 -0.00034884276 -410.50068 0 760371 -410.50068 -410.50068 0.00048456294 -0.00053097271 0.0019940707 -9.409124e-06 -410.50068 0 Loop time of 0.493108 on 1 procs for 610 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 = -410.499721876 -410.500680359 -410.500680359 Force two-norm initial, final = 0.548112 1.78721e-06 Force max component initial, final = 0.359121 1.70522e-06 Final line search alpha, max atom move = 1 1.70522e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38539 | 0.38539 | 0.38539 | 0.0 | 78.16 Neigh | 0.043293 | 0.043293 | 0.043293 | 0.0 | 8.78 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 3.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.04619 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 102 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 : 760371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760371 -410.52 -410.52 -87.554779 356.30145 -361.06811 -257.89767 -410.52 0 760400 -410.52042 -410.52042 -7.3637587 -9.3004411 -16.025917 3.2350823 -410.52042 0 760500 -410.52045 -410.52045 -0.18032133 -1.7940283 0.81683734 0.43622695 -410.52045 0 760600 -410.52045 -410.52045 1.3078366 1.3883608 1.82349 0.7116589 -410.52045 0 760700 -410.52045 -410.52045 -0.21280723 0.13929557 -0.6231501 -0.15456715 -410.52045 0 760800 -410.52045 -410.52045 -0.0091830484 -0.0082448029 -0.0083636671 -0.010940675 -410.52045 0 760900 -410.52045 -410.52045 -4.0902539e-05 -3.0162943e-05 -6.6110227e-05 -2.6434447e-05 -410.52045 0 761000 -410.52045 -410.52045 -7.5192682e-07 -9.100997e-07 -7.3516679e-07 -6.1051396e-07 -410.52045 0 761100 -410.52045 -410.52045 1.016744e-08 8.9245463e-08 -2.9317317e-08 -2.9425828e-08 -410.52045 0 761121 -410.52045 -410.52045 5.7047248e-09 2.0372708e-12 7.8131202e-09 9.299017e-09 -410.52045 0 Loop time of 0.728489 on 1 procs for 750 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 = -410.519999037 -410.5204484 -410.5204484 Force two-norm initial, final = 0.491534 1.30609e-11 Force max component initial, final = 0.3087 7.9509e-12 Final line search alpha, max atom move = 1 7.9509e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57878 | 0.57878 | 0.57878 | 0.0 | 79.45 Neigh | 0.054326 | 0.054326 | 0.054326 | 0.0 | 7.46 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.64 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.07526 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 761121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761121 -410.52151 -410.52151 2.6133509 369.24109 -359.02713 -2.3739028 -410.52151 0 761200 -410.52165 -410.52165 2.1193987 3.9817853 -1.7865028 4.1629136 -410.52165 0 761300 -410.52165 -410.52165 1.2530077 0.78363089 2.7052056 0.27018668 -410.52165 0 761400 -410.52165 -410.52165 0.80262251 0.96738545 0.14968133 1.2908008 -410.52165 0 761500 -410.52165 -410.52165 -0.65949916 -0.75460255 -0.5656099 -0.65828504 -410.52165 0 761600 -410.52165 -410.52165 0.0154612 -0.010394449 -0.018204635 0.074982683 -410.52165 0 761700 -410.52165 -410.52165 0.00050323619 0.00072030496 -0.00054109603 0.0013304996 -410.52165 0 761738 -410.52165 -410.52165 0.00011813916 0.00021060169 0.00029859819 -0.00015478241 -410.52165 0 Loop time of 0.440522 on 1 procs for 617 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 = -410.521514762 -410.521650571 -410.521650571 Force two-norm initial, final = 0.440882 6.46972e-07 Force max component initial, final = 0.315664 2.5535e-07 Final line search alpha, max atom move = 1 2.5535e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38148 | 0.38148 | 0.38148 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 3.23 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04415 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 761738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761738 -410.4983 -410.4983 112.29034 350.01341 -333.87402 320.73163 -410.4983 0 761800 -410.49891 -410.49891 -5.6994014 0.045870615 -6.4534855 -10.690589 -410.49891 0 761900 -410.49891 -410.49891 1.7120492 2.6647525 0.21940114 2.2519939 -410.49891 0 762000 -410.49891 -410.49891 1.6929408 0.77668537 2.4373198 1.8648174 -410.49891 0 762100 -410.49892 -410.49892 -0.76089572 -1.2590404 0.49430888 -1.5179556 -410.49892 0 762200 -410.49892 -410.49892 -1.9182145 -1.0588719 -3.9927442 -0.70302744 -410.49892 0 762300 -410.49892 -410.49892 -0.2137863 0.077804466 -0.30899101 -0.41017236 -410.49892 0 762400 -410.49892 -410.49892 -0.099424248 0.0088434669 -0.24694684 -0.060169374 -410.49892 0 762500 -410.49892 -410.49892 0.0022845287 0.0046873441 -0.014429048 0.01659529 -410.49892 0 762600 -410.49892 -410.49892 7.0884172e-05 2.3173891e-05 0.00012407301 6.5405619e-05 -410.49892 0 762700 -410.49892 -410.49892 5.9770395e-06 3.8408182e-07 8.785044e-06 8.7619926e-06 -410.49892 0 762800 -410.49892 -410.49892 -4.9544819e-08 -4.0457508e-08 -6.4635219e-08 -4.3541729e-08 -410.49892 0 762849 -410.49892 -410.49892 1.8827409e-08 3.6733408e-08 2.0426919e-08 -6.781003e-10 -410.49892 0 Loop time of 1.47987 on 1 procs for 1111 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 = -410.498303117 -410.498916766 -410.498916766 Force two-norm initial, final = 0.503872 4.49958e-11 Force max component initial, final = 0.299227 3.13991e-11 Final line search alpha, max atom move = 1 3.13991e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 85.12 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 0.99 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 3.11 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.08 Other | | 0.1582 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 762849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762849 -410.44871 -410.44871 224.42737 297.7111 -288.12741 663.69843 -410.44871 0 762900 -410.45081 -410.45081 -6.1564104 -1.3893678 -10.390773 -6.6890906 -410.45081 0 763000 -410.45089 -410.45089 -2.2301973 -0.81894538 -7.9541921 2.0825457 -410.45089 0 763100 -410.45089 -410.45089 0.85045141 -0.27617478 1.7963734 1.0311556 -410.45089 0 763200 -410.45089 -410.45089 -0.050318043 -0.0526712 -0.060583938 -0.03769899 -410.45089 0 763300 -410.45089 -410.45089 0.068449308 0.044719246 0.12107454 0.039554139 -410.45089 0 763400 -410.45089 -410.45089 1.1238344e-05 0.00032634348 -0.00029279712 1.6867409e-07 -410.45089 0 763500 -410.45089 -410.45089 -2.5262376e-06 -1.4202731e-05 8.6203103e-06 -1.996292e-06 -410.45089 0 763600 -410.45089 -410.45089 -4.6143284e-10 -1.9043993e-07 1.5545785e-07 3.3597783e-08 -410.45089 0 763700 -410.45089 -410.45089 -5.0129302e-08 -5.8403299e-08 -4.6080754e-08 -4.5903852e-08 -410.45089 0 763747 -410.45089 -410.45089 3.0439683e-10 -2.311467e-09 4.2718216e-09 -1.0471641e-09 -410.45089 0 Loop time of 0.981914 on 1 procs for 898 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 = -410.448711384 -410.450891579 -410.450891579 Force two-norm initial, final = 0.692574 4.81162e-12 Force max component initial, final = 0.567449 3.65401e-12 Final line search alpha, max atom move = 1 3.65401e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 83.98 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 1.98 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 2.67 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.11 Other | | 0.1104 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 763747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763747 -410.37608 -410.37608 316.96314 217.40396 -228.25367 961.73912 -410.37608 0 763800 -410.38038 -410.38038 -16.124556 -24.020766 -16.932931 -7.41997 -410.38038 0 763900 -410.38049 -410.38049 -0.20077548 -3.8040709 0.37997073 2.8217737 -410.38049 0 764000 -410.38049 -410.38049 -0.06582308 -0.85741119 0.4621819 0.19776004 -410.38049 0 764100 -410.38049 -410.38049 -0.054483055 0.4202727 -0.54340776 -0.040314102 -410.38049 0 764191 -410.38049 -410.38049 0.0024980152 0.0043411578 0.0002030239 0.0029498638 -410.38049 0 Loop time of 0.472146 on 1 procs for 444 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 = -410.376084381 -410.380491614 -410.380491614 Force two-norm initial, final = 0.905 1.71463e-05 Force max component initial, final = 0.822419 3.71331e-06 Final line search alpha, max atom move = 1 3.71331e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37592 | 0.37592 | 0.37592 | 0.0 | 79.62 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 4.86 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 6.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.11 Other | | 0.04275 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 764191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764191 -410.28681 -410.28681 373.37045 119.47554 -163.48383 1164.1196 -410.28681 0 764200 -410.29177 -410.29177 -328.98784 175.59674 -576.47031 -586.08997 -410.29177 0 764300 -410.29318 -410.29318 12.284448 17.806427 16.911383 2.1355338 -410.29318 0 764400 -410.2932 -410.2932 -3.2653538 -4.6801985 -0.64253908 -4.4733239 -410.2932 0 764500 -410.29321 -410.29321 0.08124092 0.21710788 0.74603641 -0.71942154 -410.29321 0 764600 -410.29321 -410.29321 -0.0013447776 -0.036315082 0.044204075 -0.011923326 -410.29321 0 764700 -410.29321 -410.29321 -2.7560524e-06 -8.3330519e-06 -8.4987908e-06 8.5636857e-06 -410.29321 0 764800 -410.29321 -410.29321 1.1170791e-08 -8.210338e-08 1.1990428e-07 -4.2885256e-09 -410.29321 0 764882 -410.29321 -410.29321 -1.6424374e-10 -2.2063067e-09 -1.2777146e-09 2.9912901e-09 -410.29321 0 Loop time of 0.833317 on 1 procs for 691 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 = -410.286809271 -410.29320721 -410.29320721 Force two-norm initial, final = 1.06303 4.19283e-12 Force max component initial, final = 0.995739 2.55799e-12 Final line search alpha, max atom move = 1 2.55799e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68213 | 0.68213 | 0.68213 | 0.0 | 81.86 Neigh | 0.037274 | 0.037274 | 0.037274 | 0.0 | 4.47 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 2.61 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.09124 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 764882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764882 -410.18758 -410.18758 399.56559 24.993174 -100.82464 1274.5282 -410.18758 0 764900 -410.19448 -410.19448 -88.340031 -208.93469 -93.482067 37.396662 -410.19448 0 765000 -410.19521 -410.19521 -1.2461401 -2.2113633 -2.7121819 1.1851249 -410.19521 0 765100 -410.19522 -410.19522 -1.0165813 1.0135134 -0.80746083 -3.2557965 -410.19522 0 765200 -410.19522 -410.19522 -0.89165053 -1.74829 -1.5249507 0.59828912 -410.19522 0 765300 -410.19522 -410.19522 0.59464076 0.75491243 0.95687693 0.07213291 -410.19522 0 765400 -410.19522 -410.19522 -0.00074124908 -0.0028869453 -0.0024708725 0.0031340706 -410.19522 0 765500 -410.19522 -410.19522 -1.0567851e-05 8.4313243e-05 -4.7755008e-05 -6.8261786e-05 -410.19522 0 765600 -410.19522 -410.19522 -4.6826975e-07 -1.3491286e-06 -1.6501204e-06 1.5944397e-06 -410.19522 0 765700 -410.19522 -410.19522 -6.6404601e-08 -9.1340326e-08 -2.7213432e-08 -8.0660045e-08 -410.19522 0 765738 -410.19522 -410.19522 -2.1933964e-08 7.3338878e-09 3.2073111e-09 -7.6343091e-08 -410.19522 0 Loop time of 0.877543 on 1 procs for 856 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 = -410.187575977 -410.195221548 -410.195221548 Force two-norm initial, final = 1.15492 6.66612e-11 Force max component initial, final = 1.0905 6.53044e-11 Final line search alpha, max atom move = 1 6.53044e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70087 | 0.70087 | 0.70087 | 0.0 | 79.87 Neigh | 0.031218 | 0.031218 | 0.031218 | 0.0 | 3.56 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 4.56 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.1044 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 765738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765738 -410.08459 -410.08459 417.14724 -39.822965 -43.599674 1334.8644 -410.08459 0 765800 -410.09271 -410.09271 -68.315212 -33.673166 -81.029648 -90.242823 -410.09271 0 765900 -410.09282 -410.09282 -0.31222755 -4.2042312 2.4728257 0.79472286 -410.09282 0 766000 -410.09282 -410.09282 3.523268 2.2782539 3.2246654 5.0668848 -410.09282 0 766100 -410.09282 -410.09282 -0.078180469 0.27702841 -0.31644915 -0.19512067 -410.09282 0 766200 -410.09282 -410.09282 -0.052542163 0.04731713 0.30178465 -0.50672827 -410.09282 0 766300 -410.09282 -410.09282 0.0019826338 0.054068664 -0.010880579 -0.037240184 -410.09282 0 766400 -410.09282 -410.09282 0.00031288953 0.028458796 0.016489471 -0.044009598 -410.09282 0 766500 -410.09282 -410.09282 3.5109169e-06 -4.9737135e-05 5.0164946e-05 1.0104939e-05 -410.09282 0 766600 -410.09282 -410.09282 5.3219641e-10 1.9116715e-08 -1.1412883e-08 -6.1072422e-09 -410.09282 0 766634 -410.09282 -410.09282 7.7612287e-09 1.8058236e-08 8.1834877e-09 -2.958038e-09 -410.09282 0 Loop time of 0.837712 on 1 procs for 896 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 = -410.084593853 -410.09281848 -410.09281848 Force two-norm initial, final = 1.2077 2.00208e-11 Force max component initial, final = 1.14249 1.54644e-11 Final line search alpha, max atom move = 1 1.54644e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69096 | 0.69096 | 0.69096 | 0.0 | 82.48 Neigh | 0.038026 | 0.038026 | 0.038026 | 0.0 | 4.54 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 3.22 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.12 Other | | 0.08063 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 766634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766634 -409.98395 -409.98395 431.93357 -68.49253 2.6277564 1361.6655 -409.98395 0 766700 -409.99201 -409.99201 75.372531 -139.41532 239.07584 126.45707 -409.99201 0 766800 -409.99216 -409.99216 4.4553001 3.6729115 10.931309 -1.2383204 -409.99216 0 766900 -409.99216 -409.99216 0.41615584 0.42225783 0.3888742 0.4373355 -409.99216 0 767000 -409.99216 -409.99216 -0.86342598 -0.51369297 -1.0442715 -1.0323135 -409.99216 0 767100 -409.99216 -409.99216 3.3637524e-05 0.00018774585 -0.00027561695 0.00018878367 -409.99216 0 767200 -409.99216 -409.99216 -4.7110148e-07 -4.3765223e-07 -5.2660104e-07 -4.4905118e-07 -409.99216 0 767300 -409.99216 -409.99216 -3.6344407e-10 -2.7725848e-09 -7.1168274e-11 1.7534209e-09 -409.99216 0 767338 -409.99216 -409.99216 5.0955699e-10 -8.9543178e-10 -8.1775998e-09 1.0601703e-08 -409.99216 0 Loop time of 0.735293 on 1 procs for 704 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 = -409.983946959 -409.992161204 -409.992161204 Force two-norm initial, final = 1.22985 1.27106e-11 Force max component initial, final = 1.16582 9.07525e-12 Final line search alpha, max atom move = 1 9.07525e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54682 | 0.54682 | 0.54682 | 0.0 | 74.37 Neigh | 0.067961 | 0.067961 | 0.067961 | 0.0 | 9.24 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 6.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.07501 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 66 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 : 767338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767338 -409.89078 -409.89078 425.99227 -83.600361 28.510507 1333.0667 -409.89078 0 767400 -409.89819 -409.89819 -0.65774028 -24.786273 -10.578539 33.391592 -409.89819 0 767500 -409.8983 -409.8983 3.4302855 1.8597898 3.1059264 5.3251402 -409.8983 0 767600 -409.8983 -409.8983 -0.70736636 -2.8662073 0.64456888 0.099539378 -409.8983 0 767700 -409.8983 -409.8983 0.031599837 0.025327993 -0.0069687065 0.076440225 -409.8983 0 767800 -409.8983 -409.8983 -0.0029644356 -0.003916973 -0.0029771217 -0.0019992122 -409.8983 0 767900 -409.8983 -409.8983 1.181792e-05 6.8377448e-05 4.1519268e-05 -7.4442956e-05 -409.8983 0 768000 -409.8983 -409.8983 -1.0320126e-06 -1.7500395e-05 -2.502418e-07 1.4654599e-05 -409.8983 0 768100 -409.8983 -409.8983 -3.0222512e-07 -3.4294521e-07 -3.1787391e-07 -2.4585623e-07 -409.8983 0 768173 -409.8983 -409.8983 -2.8114796e-09 -2.2083157e-09 -2.1196985e-09 -4.1064248e-09 -409.8983 0 Loop time of 0.756174 on 1 procs for 835 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 = -409.890777787 -409.898303129 -409.898303129 Force two-norm initial, final = 1.20185 7.14831e-12 Force max component initial, final = 1.14175 3.51655e-12 Final line search alpha, max atom move = 1 3.51655e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62146 | 0.62146 | 0.62146 | 0.0 | 82.18 Neigh | 0.035983 | 0.035983 | 0.035983 | 0.0 | 4.76 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 3.28 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.12 Other | | 0.07288 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 768173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768173 -409.89049 -409.89049 40.705119 9.847772 -22.219777 134.48736 -409.89049 0 768200 -409.89055 -409.89055 14.772282 27.473505 16.578954 0.26438856 -409.89055 0 768300 -409.89056 -409.89056 -0.0056110569 0.014088706 -0.046726553 0.015804677 -409.89056 0 768400 -409.89056 -409.89056 0.0015133475 0.001947113 -0.00043752633 0.0030304559 -409.89056 0 768500 -409.89056 -409.89056 0.00043210538 0.0030025554 -0.0013258353 -0.00038040397 -409.89056 0 768600 -409.89056 -409.89056 3.5453466e-08 1.4556219e-08 3.0262077e-08 6.1542102e-08 -409.89056 0 768691 -409.89056 -409.89056 -2.8235962e-09 -6.0804087e-09 3.9069012e-09 -6.2972813e-09 -409.89056 0 Loop time of 0.546201 on 1 procs for 518 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 = -409.890494461 -409.89055553 -409.89055553 Force two-norm initial, final = 0.120612 9.27014e-12 Force max component initial, final = 0.115228 5.39536e-12 Final line search alpha, max atom move = 1 5.39536e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47511 | 0.47511 | 0.47511 | 0.0 | 86.99 Neigh | 0.0081661 | 0.0081661 | 0.0081661 | 0.0 | 1.50 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 2.69 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.11 Other | | 0.04756 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 768691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768691 -409.80037 -409.80037 393.54015 -98.837571 38.788727 1240.6693 -409.80037 0 768700 -409.8053 -409.8053 -344.52095 -727.62201 106.12174 -412.06257 -409.8053 0 768800 -409.80667 -409.80667 4.0595209 1.6585565 7.2360685 3.2839375 -409.80667 0 768900 -409.80668 -409.80668 1.1306879 -0.33846673 0.55019699 3.1803334 -409.80668 0 769000 -409.80668 -409.80668 1.1905716 2.7905043 1.1320421 -0.35083175 -409.80668 0 769100 -409.80668 -409.80668 0.35469375 -0.37893685 0.55878104 0.88423707 -409.80668 0 769200 -409.80668 -409.80668 0.013995606 0.013668017 0.011717464 0.016601336 -409.80668 0 769300 -409.80668 -409.80668 0.0015622641 0.0017004677 0.0012464359 0.0017398889 -409.80668 0 769400 -409.80668 -409.80668 -1.6357839e-07 -7.752271e-05 5.4623077e-05 2.2408898e-05 -409.80668 0 769500 -409.80668 -409.80668 -2.5374485e-08 -1.8097886e-08 -2.4782397e-08 -3.3243173e-08 -409.80668 0 769522 -409.80668 -409.80668 7.9024641e-09 1.705445e-08 5.052563e-09 1.6003794e-09 -409.80668 0 Loop time of 0.736968 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 = -409.800374477 -409.806676219 -409.806676219 Force two-norm initial, final = 1.11802 2.05044e-11 Force max component initial, final = 1.06304 1.46201e-11 Final line search alpha, max atom move = 1 1.46201e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59935 | 0.59935 | 0.59935 | 0.0 | 81.33 Neigh | 0.037694 | 0.037694 | 0.037694 | 0.0 | 5.11 Comm | 0.025026 | 0.025026 | 0.025026 | 0.0 | 3.40 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.13 Other | | 0.07376 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 769522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769522 -409.72861 -409.72861 319.62038 -140.72072 26.4316 1073.1503 -409.72861 0 769600 -409.73323 -409.73323 2.8264828 -28.108781 18.978407 17.609822 -409.73323 0 769700 -409.73329 -409.73329 6.9875452 9.5860182 9.1457474 2.2308701 -409.73329 0 769800 -409.73329 -409.73329 1.1257817 0.79572409 0.74420886 1.837412 -409.73329 0 769900 -409.73329 -409.73329 0.12981024 -1.8370237 0.89765319 1.3288012 -409.73329 0 770000 -409.73329 -409.73329 -0.0013530818 0.0023002328 -0.0020627347 -0.0042967436 -409.73329 0 770100 -409.73329 -409.73329 -2.1663852e-05 5.362828e-06 -4.8268797e-05 -2.2085586e-05 -409.73329 0 770122 -409.73329 -409.73329 0.00013657717 6.2348303e-05 0.00022076586 0.00012661733 -409.73329 0 Loop time of 0.88953 on 1 procs for 600 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 = -409.728609849 -409.733287976 -409.733287976 Force two-norm initial, final = 0.971495 2.32234e-07 Force max component initial, final = 0.919815 1.89268e-07 Final line search alpha, max atom move = 1 1.89268e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74554 | 0.74554 | 0.74554 | 0.0 | 83.81 Neigh | 0.040741 | 0.040741 | 0.040741 | 0.0 | 4.58 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 2.14 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.08348 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 92 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 : 770122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770122 -409.66688 -409.66688 254.98073 -145.75267 17.180483 893.51438 -409.66688 0 770200 -409.67012 -409.67012 28.489045 49.528385 11.030616 24.908135 -409.67012 0 770300 -409.67015 -409.67015 1.5600935 -1.5486306 9.8190571 -3.590146 -409.67015 0 770400 -409.67015 -409.67015 -0.00011598846 -0.001113337 -0.00040083542 0.0011662071 -409.67015 0 770500 -409.67015 -409.67015 3.9846661e-05 6.7772269e-05 1.425435e-05 3.7513366e-05 -409.67015 0 770600 -409.67015 -409.67015 -1.5061186e-07 -1.7190444e-07 -1.2408161e-07 -1.5584953e-07 -409.67015 0 770647 -409.67015 -409.67015 -8.2410205e-09 2.1544451e-08 -1.7183117e-08 -2.9084396e-08 -409.67015 0 Loop time of 0.467399 on 1 procs for 525 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 = -409.666882462 -409.670149784 -409.670149784 Force two-norm initial, final = 0.812651 3.80988e-11 Force max component initial, final = 0.766062 2.49332e-11 Final line search alpha, max atom move = 1 2.49332e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36774 | 0.36774 | 0.36774 | 0.0 | 78.68 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 7.66 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 4.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.12 Other | | 0.04064 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 87 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 : 770647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770647 -409.6153 -409.6153 213.33538 -98.301782 16.957873 721.35004 -409.6153 0 770700 -409.61741 -409.61741 9.0033108 -28.283217 95.332814 -40.039665 -409.61741 0 770800 -409.61747 -409.61747 1.7314751 3.6466349 -0.22167059 1.769461 -409.61747 0 770900 -409.61747 -409.61747 0.94377418 2.6049231 0.11131401 0.11508544 -409.61747 0 771000 -409.61747 -409.61747 1.7848916 8.0821386 -4.0695106 1.3420467 -409.61747 0 771100 -409.61747 -409.61747 -0.073259336 0.20085068 -0.0008057524 -0.41982293 -409.61747 0 771200 -409.61747 -409.61747 -0.034593308 0.018378155 -0.086974628 -0.035183451 -409.61747 0 771300 -409.61747 -409.61747 -0.0042125444 -0.013548587 -0.0016878805 0.0025988342 -409.61747 0 771400 -409.61747 -409.61747 -2.3467137e-05 -0.00016417084 0.00041066213 -0.0003168927 -409.61747 0 771500 -409.61747 -409.61747 -3.7400292e-08 -4.2709139e-08 -4.33399e-08 -2.6151836e-08 -409.61747 0 771533 -409.61747 -409.61747 -2.5543598e-09 6.3411583e-09 -6.5611953e-09 -7.4430423e-09 -409.61747 0 Loop time of 0.700392 on 1 procs for 886 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 = -409.61530483 -409.617471967 -409.617471967 Force two-norm initial, final = 0.654352 1.10934e-11 Force max component initial, final = 0.618597 6.38242e-12 Final line search alpha, max atom move = 1 6.38242e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59283 | 0.59283 | 0.59283 | 0.0 | 84.64 Neigh | 0.014847 | 0.014847 | 0.014847 | 0.0 | 2.12 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 3.25 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06893 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 771533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771533 -409.57466 -409.57466 178.73809 -33.415378 18.103842 551.52581 -409.57466 0 771600 -409.57594 -409.57594 -13.245848 -6.415002 -55.87921 22.556666 -409.57594 0 771700 -409.57596 -409.57596 0.0294155 0.51846627 -0.37970687 -0.050512895 -409.57596 0 771800 -409.57596 -409.57596 0.02077476 0.041348655 0.22026158 -0.19928596 -409.57596 0 771900 -409.57596 -409.57596 -0.29811446 -0.43232887 -0.30142522 -0.1605893 -409.57596 0 772000 -409.57596 -409.57596 -0.00083425204 -0.0017790217 -0.0021518308 0.0014280964 -409.57596 0 772100 -409.57596 -409.57596 -3.0392509e-05 5.9272131e-05 -0.00010320004 -4.7249613e-05 -409.57596 0 772200 -409.57596 -409.57596 -1.4877732e-07 -4.5613516e-07 -4.1246984e-07 4.2227304e-07 -409.57596 0 772300 -409.57596 -409.57596 -6.5981991e-09 -1.4028334e-08 -3.5843716e-08 3.0077453e-08 -409.57596 0 772338 -409.57596 -409.57596 -3.1926102e-08 -6.4830858e-09 -4.9416512e-08 -3.9878708e-08 -409.57596 0 Loop time of 0.995521 on 1 procs for 805 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574660018 -409.575963348 -409.575963348 Force two-norm initial, final = 0.497682 6.74474e-11 Force max component initial, final = 0.473057 4.23922e-11 Final line search alpha, max atom move = 1 4.23922e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85241 | 0.85241 | 0.85241 | 0.0 | 85.62 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 1.91 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 2.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.08 Other | | 0.1028 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 772338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772338 -409.54597 -409.54597 132.22129 6.6649657 13.265912 376.73298 -409.54597 0 772400 -409.54659 -409.54659 11.726175 0.16100873 23.548582 11.468936 -409.54659 0 772500 -409.5466 -409.5466 -0.080146223 2.7894988 -0.87719233 -2.1527451 -409.5466 0 772600 -409.5466 -409.5466 -0.016288069 0.30530159 -0.09612972 -0.25803607 -409.5466 0 772700 -409.5466 -409.5466 -0.0040642051 -0.25109868 0.11091291 0.12799315 -409.5466 0 772800 -409.5466 -409.5466 -0.0052604679 -0.0057739236 -0.0055300718 -0.0044774083 -409.5466 0 772900 -409.5466 -409.5466 -4.9271838e-06 -1.2958125e-05 -1.7618168e-05 1.5794741e-05 -409.5466 0 772961 -409.5466 -409.5466 5.2244693e-08 2.2569989e-07 9.1327734e-08 -1.6029354e-07 -409.5466 0 Loop time of 0.575683 on 1 procs for 623 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 = -409.54596525 -409.546598753 -409.546598753 Force two-norm initial, final = 0.340021 3.84984e-10 Force max component initial, final = 0.323187 1.93646e-10 Final line search alpha, max atom move = 1 1.93646e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47066 | 0.47066 | 0.47066 | 0.0 | 81.76 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.84 Comm | 0.031924 | 0.031924 | 0.031924 | 0.0 | 5.55 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.06174 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 772961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772961 -409.53033 -409.53033 71.763557 14.727421 2.2857276 198.27752 -409.53033 0 773000 -409.53051 -409.53051 1.0075765 1.7297224 -3.6187631 4.9117701 -409.53051 0 773100 -409.53051 -409.53051 -0.80300932 -1.4759939 -0.23821057 -0.69482343 -409.53051 0 773200 -409.53051 -409.53051 -1.0831563 -1.7264579 -0.078111026 -1.4448998 -409.53051 0 773300 -409.53051 -409.53051 -0.23007738 -0.38721973 0.047829307 -0.35084172 -409.53051 0 773393 -409.53051 -409.53051 -0.00017323597 -7.3165801e-06 0.00013090191 -0.00064329324 -409.53051 0 Loop time of 0.65822 on 1 procs for 432 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 = -409.530325508 -409.530513703 -409.530513703 Force two-norm initial, final = 0.179849 1.59378e-06 Force max component initial, final = 0.170117 5.51932e-07 Final line search alpha, max atom move = 1 5.51932e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54306 | 0.54306 | 0.54306 | 0.0 | 82.50 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 6.35 Comm | 0.010596 | 0.010596 | 0.010596 | 0.0 | 1.61 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.06226 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 773393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773393 -409.52862 -409.52862 8.3580104 13.378053 -11.247032 22.943011 -409.52862 0 773400 -409.52863 -409.52863 -1.0431268 -3.6814772 1.4769274 -0.92483046 -409.52863 0 773500 -409.52863 -409.52863 0.77924595 0.21766027 1.180046 0.94003162 -409.52863 0 773600 -409.52863 -409.52863 0.30318191 -0.32903703 0.73256055 0.5060222 -409.52863 0 773700 -409.52863 -409.52863 0.74168403 1.0236714 0.42719128 0.77418936 -409.52863 0 773800 -409.52863 -409.52863 0.07894584 0.12706807 0.05691912 0.052850335 -409.52863 0 773806 -409.52863 -409.52863 0.015755392 0.011499413 0.0091529351 0.026613827 -409.52863 0 Loop time of 0.515499 on 1 procs for 413 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 = -409.528616836 -409.528628613 -409.528628613 Force two-norm initial, final = 0.0287192 3.49905e-05 Force max component initial, final = 0.0196859 2.28356e-05 Final line search alpha, max atom move = 1 2.28356e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40133 | 0.40133 | 0.40133 | 0.0 | 77.85 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.42 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 7.54 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.08 Other | | 0.07263 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 773806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773806 -409.54085 -409.54085 -54.848278 9.3170508 -25.15935 -148.70253 -409.54085 0 773900 -409.54096 -409.54096 2.1294363 7.4467712 3.4801829 -4.5386453 -409.54096 0 774000 -409.54096 -409.54096 0.43031457 -0.055007017 0.18824224 1.1577085 -409.54096 0 774100 -409.54096 -409.54096 0.81385047 0.33259188 2.2208239 -0.11186434 -409.54096 0 774200 -409.54096 -409.54096 0.0074859262 0.020871097 0.0043861093 -0.0027994277 -409.54096 0 774300 -409.54096 -409.54096 7.2832337e-06 0.00017224543 -0.00020249661 5.2100876e-05 -409.54096 0 774400 -409.54096 -409.54096 3.6511923e-07 -4.9878604e-06 3.109873e-06 2.973345e-06 -409.54096 0 774500 -409.54096 -409.54096 -3.3705366e-08 -3.1102774e-08 -3.6909342e-08 -3.3103982e-08 -409.54096 0 774536 -409.54096 -409.54096 -1.3030629e-08 2.353799e-09 -1.5502547e-08 -2.5943139e-08 -409.54096 0 Loop time of 0.690349 on 1 procs for 730 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 = -409.540850387 -409.540963697 -409.540963697 Force two-norm initial, final = 0.136798 2.69975e-11 Force max component initial, final = 0.127593 2.22602e-11 Final line search alpha, max atom move = 1 2.22602e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 82.18 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 1.94 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 6.49 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.12 Other | | 0.06388 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 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 : 774536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774536 -409.56609 -409.56609 -117.31663 5.5025239 -37.546283 -319.90614 -409.56609 0 774600 -409.56657 -409.56657 2.5539961 1.0694927 1.5561392 5.0363563 -409.56657 0 774700 -409.56658 -409.56658 2.0002573 3.0273606 1.182361 1.7910505 -409.56658 0 774800 -409.56658 -409.56658 0.20994764 0.32026167 0.19369126 0.11589001 -409.56658 0 774900 -409.56658 -409.56658 0.019639042 0.10093199 -0.084622716 0.042607847 -409.56658 0 775000 -409.56658 -409.56658 -0.00015472268 0.0006810353 0.00053665819 -0.0016818615 -409.56658 0 775100 -409.56658 -409.56658 6.1561061e-08 1.2453595e-07 -3.9839936e-07 4.5854659e-07 -409.56658 0 775200 -409.56658 -409.56658 4.6785883e-08 2.7551563e-09 8.5812115e-08 5.1790379e-08 -409.56658 0 775237 -409.56658 -409.56658 -2.1181637e-10 -1.5074722e-08 -2.3836065e-10 1.4677633e-08 -409.56658 0 Loop time of 0.887588 on 1 procs for 701 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 = -409.566094396 -409.566580452 -409.566580452 Force two-norm initial, final = 0.290479 2.49991e-11 Force max component initial, final = 0.274478 1.29323e-11 Final line search alpha, max atom move = 1 1.29323e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77227 | 0.77227 | 0.77227 | 0.0 | 87.01 Neigh | 0.016985 | 0.016985 | 0.016985 | 0.0 | 1.91 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.09 Other | | 0.07735 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 775237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775237 -409.60326 -409.60326 -169.69331 26.115458 -44.228362 -490.96702 -409.60326 0 775300 -409.60435 -409.60435 -42.137278 -49.451002 -49.084295 -27.876538 -409.60435 0 775400 -409.60437 -409.60437 -2.2224095 -2.478133 0.023815019 -4.2129104 -409.60437 0 775500 -409.60437 -409.60437 -1.7898926 -0.11803102 -1.987306 -3.2643407 -409.60437 0 775600 -409.60437 -409.60437 1.2870463 1.4756141 2.4942448 -0.10872004 -409.60437 0 775700 -409.60437 -409.60437 0.14380931 -0.32060015 0.64090691 0.11112117 -409.60437 0 775800 -409.60437 -409.60437 0.23479738 0.36773102 0.33188639 0.0047747222 -409.60437 0 775900 -409.60437 -409.60437 0.10067548 0.1178625 0.074383901 0.10978003 -409.60437 0 776000 -409.60437 -409.60437 0.012630099 -0.013545327 0.088316088 -0.036880463 -409.60437 0 776100 -409.60437 -409.60437 -2.5251906e-05 4.6092861e-05 5.4116912e-06 -0.00012726027 -409.60437 0 776200 -409.60437 -409.60437 -8.4768157e-09 4.1401537e-08 4.4748683e-07 -5.1431882e-07 -409.60437 0 776283 -409.60437 -409.60437 7.0337816e-10 -1.0624955e-09 3.595097e-10 2.8131203e-09 -409.60437 0 Loop time of 1.02957 on 1 procs for 1046 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 = -409.60326415 -409.604372697 -409.604372697 Force two-norm initial, final = 0.443843 3.2711e-12 Force max component initial, final = 0.4212 2.41341e-12 Final line search alpha, max atom move = 1 2.41341e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86842 | 0.86842 | 0.86842 | 0.0 | 84.35 Neigh | 0.018802 | 0.018802 | 0.018802 | 0.0 | 1.83 Comm | 0.044936 | 0.044936 | 0.044936 | 0.0 | 4.36 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.11 Other | | 0.09606 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 776283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776283 -409.65173 -409.65173 -210.388 75.217448 -42.492702 -663.88876 -409.65173 0 776300 -409.65349 -409.65349 35.491967 21.790059 43.558568 41.127273 -409.65349 0 776400 -409.6537 -409.6537 -7.0127715 -7.3275742 -13.27135 -0.43938977 -409.6537 0 776500 -409.6537 -409.6537 2.8249698 0.58723046 3.9122944 3.9753846 -409.6537 0 776600 -409.6537 -409.6537 -0.38305584 0.025452515 -0.43163576 -0.74298428 -409.6537 0 776700 -409.6537 -409.6537 -0.11542681 -0.15443411 -0.04085393 -0.15099239 -409.6537 0 776800 -409.6537 -409.6537 -0.020807268 -0.027559293 -0.012225545 -0.022636967 -409.6537 0 776900 -409.6537 -409.6537 -0.0025818338 -0.003392855 -0.0022914167 -0.0020612298 -409.6537 0 777000 -409.6537 -409.6537 -0.00012596378 -0.00034946845 0.00011314784 -0.00014157072 -409.6537 0 777100 -409.6537 -409.6537 3.1737506e-08 4.3854167e-08 1.8462588e-08 3.2895761e-08 -409.6537 0 777185 -409.6537 -409.6537 4.2425943e-09 4.6037305e-09 3.3083783e-09 4.815674e-09 -409.6537 0 Loop time of 0.773412 on 1 procs for 902 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 = -409.651730523 -409.653700939 -409.653700939 Force two-norm initial, final = 0.599923 6.51477e-12 Force max component initial, final = 0.569454 4.13089e-12 Final line search alpha, max atom move = 1 4.13089e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64444 | 0.64444 | 0.64444 | 0.0 | 83.32 Neigh | 0.025302 | 0.025302 | 0.025302 | 0.0 | 3.27 Comm | 0.025194 | 0.025194 | 0.025194 | 0.0 | 3.26 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.13 Other | | 0.07731 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 777185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777185 -409.71138 -409.71138 -251.67264 120.20312 -36.701157 -838.51989 -409.71138 0 777200 -409.71399 -409.71399 -12.647559 -213.42407 182.78927 -7.3078684 -409.71399 0 777300 -409.71447 -409.71447 -9.3101625 -3.8648755 -16.773639 -7.2919729 -409.71447 0 777400 -409.71447 -409.71447 -0.79854434 -0.41790386 -1.5757451 -0.40198408 -409.71447 0 777500 -409.71447 -409.71447 -0.22157251 -0.41360686 0.069575267 -0.32068593 -409.71447 0 777600 -409.71447 -409.71447 -0.09677849 0.26460467 0.42104012 -0.97598026 -409.71447 0 777700 -409.71447 -409.71447 -0.25120249 -0.39538326 -0.17761319 -0.18061102 -409.71447 0 777716 -409.71447 -409.71447 0.20760104 0.36429033 0.088154036 0.17035877 -409.71447 0 Loop time of 0.607144 on 1 procs for 531 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 = -409.711382457 -409.714474159 -409.714474159 Force two-norm initial, final = 0.757814 0.000379439 Force max component initial, final = 0.719094 0.000312285 Final line search alpha, max atom move = 1 0.000312285 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51443 | 0.51443 | 0.51443 | 0.0 | 84.73 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 4.91 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 2.66 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.04601 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 777716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777716 -409.78259 -409.78259 -305.3846 125.70349 -35.679006 -1006.1783 -409.78259 0 777800 -409.78703 -409.78703 38.764496 58.503203 25.04311 32.747175 -409.78703 0 777900 -409.78706 -409.78706 -2.1207183 -2.1015922 -1.3017126 -2.9588502 -409.78706 0 778000 -409.78706 -409.78706 0.27812527 0.5582588 -0.040970297 0.3170873 -409.78706 0 778100 -409.78706 -409.78706 0.16967659 0.24230492 0.41363546 -0.14691061 -409.78706 0 778200 -409.78706 -409.78706 -0.002055562 0.0089337044 -0.0014591814 -0.013641209 -409.78706 0 778300 -409.78706 -409.78706 -0.0009556977 -0.0013320632 -0.0038515451 0.0023165152 -409.78706 0 778400 -409.78706 -409.78706 5.9318022e-05 -6.6054218e-05 4.1462744e-05 0.00020254554 -409.78706 0 778500 -409.78706 -409.78706 -4.3498808e-08 -1.1009472e-06 9.8888941e-07 -1.84386e-08 -409.78706 0 778529 -409.78706 -409.78706 4.049988e-09 3.9023195e-09 3.8965552e-09 4.3510894e-09 -409.78706 0 Loop time of 0.723379 on 1 procs for 813 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 = -409.782594435 -409.787061841 -409.787061841 Force two-norm initial, final = 0.906226 7.11165e-12 Force max component initial, final = 0.862653 3.7309e-12 Final line search alpha, max atom move = 1 3.7309e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59109 | 0.59109 | 0.59109 | 0.0 | 81.71 Neigh | 0.035979 | 0.035979 | 0.035979 | 0.0 | 4.97 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 3.33 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.13 Other | | 0.07112 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 778529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778529 -409.86606 -409.86606 -368.40469 88.805145 -41.648298 -1152.3709 -409.86606 0 778600 -409.8719 -409.8719 -16.516103 -46.360223 -6.3898359 3.2017496 -409.8719 0 778700 -409.87202 -409.87202 3.4228637 -3.1871992 0.084426526 13.371364 -409.87202 0 778800 -409.87203 -409.87203 -0.47234353 0.21990592 -0.84516765 -0.79176885 -409.87203 0 778900 -409.87203 -409.87203 -1.0976123 -1.2476376 -0.83324413 -1.2119552 -409.87203 0 779000 -409.87203 -409.87203 0.010943606 0.017534279 0.021407005 -0.0061104661 -409.87203 0 779100 -409.87203 -409.87203 4.79953e-05 -6.7967177e-05 4.5706966e-05 0.00016624611 -409.87203 0 779200 -409.87203 -409.87203 -3.3021196e-06 -2.0083935e-06 -3.6169052e-06 -4.28106e-06 -409.87203 0 779295 -409.87203 -409.87203 -2.2747566e-09 1.641586e-08 -3.1505962e-09 -2.0089534e-08 -409.87203 0 Loop time of 0.98889 on 1 procs for 766 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 = -409.866055141 -409.872033579 -409.872033579 Force two-norm initial, final = 1.03392 2.47835e-11 Force max component initial, final = 0.987687 1.72209e-11 Final line search alpha, max atom move = 1 1.72209e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78889 | 0.78889 | 0.78889 | 0.0 | 79.77 Neigh | 0.052571 | 0.052571 | 0.052571 | 0.0 | 5.32 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 3.73 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.1095 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 112 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 : 779295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779295 -409.96199 -409.96199 -416.60303 48.919834 -40.94381 -1257.7851 -409.96199 0 779300 -409.9671 -409.9671 -187.15881 -426.60062 79.680539 -214.55636 -409.9671 0 779400 -409.96926 -409.96926 -18.548553 -38.256551 -5.8361351 -11.552973 -409.96926 0 779500 -409.96932 -409.96932 -6.4048518 -9.400361 1.2653598 -11.079554 -409.96932 0 779600 -409.96932 -409.96932 -1.6782433 -3.1674962 -1.7544529 -0.11278087 -409.96932 0 779700 -409.96932 -409.96932 0.088976051 0.955169 -0.36020055 -0.3280403 -409.96932 0 779800 -409.96933 -409.96933 -0.10842443 -0.16636773 -0.08421469 -0.074690861 -409.96933 0 779900 -409.96933 -409.96933 -0.0050364221 -0.0080673146 -0.003936517 -0.0031054346 -409.96933 0 780000 -409.96933 -409.96933 3.8662323e-08 1.394972e-06 -2.4093973e-06 1.1304122e-06 -409.96933 0 780084 -409.96933 -409.96933 1.2044409e-08 1.6387385e-08 8.5552448e-09 1.1190596e-08 -409.96933 0 Loop time of 0.755353 on 1 procs for 789 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 = -409.961986789 -409.969325012 -409.969325012 Force two-norm initial, final = 1.12779 2.13094e-11 Force max component initial, final = 1.07765 1.40324e-11 Final line search alpha, max atom move = 1 1.40324e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59793 | 0.59793 | 0.59793 | 0.0 | 79.16 Neigh | 0.060648 | 0.060648 | 0.060648 | 0.0 | 8.03 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 3.37 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.11 Other | | 0.0703 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 120 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 : 780084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780084 -410.06877 -410.06877 -430.91064 30.731766 -17.542449 -1305.9212 -410.06877 0 780100 -410.07589 -410.07589 -16.49103 -41.933557 -3.8159256 -3.7236072 -410.07589 0 780200 -410.07694 -410.07694 -25.937592 -71.583702 3.8791242 -10.108198 -410.07694 0 780300 -410.07696 -410.07696 0.44031152 0.51279903 0.27544452 0.53269101 -410.07696 0 780400 -410.07696 -410.07696 0.32295295 -0.23521346 1.1285672 0.075505149 -410.07696 0 780500 -410.07696 -410.07696 0.029814681 -0.033085139 0.058776176 0.063753006 -410.07696 0 780600 -410.07696 -410.07696 0.0051760227 0.0073529853 0.0014791055 0.0066959773 -410.07696 0 780700 -410.07696 -410.07696 7.6673512e-06 4.5984356e-06 7.3529403e-06 1.1050678e-05 -410.07696 0 780800 -410.07696 -410.07696 1.0244034e-08 -4.8285348e-09 1.9977591e-08 1.5583046e-08 -410.07696 0 780814 -410.07696 -410.07696 1.2412614e-08 1.3827104e-08 1.4980338e-08 8.4303982e-09 -410.07696 0 Loop time of 0.951403 on 1 procs for 730 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 = -410.068771868 -410.076962641 -410.076962641 Force two-norm initial, final = 1.17244 2.34493e-11 Force max component initial, final = 1.11844 1.28249e-11 Final line search alpha, max atom move = 1 1.28249e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81832 | 0.81832 | 0.81832 | 0.0 | 86.01 Neigh | 0.042345 | 0.042345 | 0.042345 | 0.0 | 4.45 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.0672 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 780814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780814 -410.18208 -410.18208 -410.98804 23.02658 30.382247 -1286.3729 -410.18208 0 780900 -410.19036 -410.19036 -18.235485 -3.5574276 -21.376962 -29.772064 -410.19036 0 781000 -410.19037 -410.19037 -0.56666576 -0.27511144 -1.0595885 -0.36529734 -410.19037 0 781100 -410.19037 -410.19037 0.71570554 1.9576825 -0.062094978 0.25152907 -410.19037 0 781200 -410.19037 -410.19037 -0.40894975 -0.32871048 -0.54462614 -0.35351264 -410.19037 0 781300 -410.19037 -410.19037 -0.0004803346 -0.00077162427 0.00025638081 -0.00092576034 -410.19037 0 781358 -410.19037 -410.19037 -0.00013482999 -0.00034682596 -0.00088307194 0.00082540794 -410.19037 0 Loop time of 0.513297 on 1 procs for 544 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 = -410.182082674 -410.1903713 -410.1903713 Force two-norm initial, final = 1.15813 1.10082e-06 Force max component initial, final = 1.10127 7.55716e-07 Final line search alpha, max atom move = 1 7.55716e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41468 | 0.41468 | 0.41468 | 0.0 | 80.79 Neigh | 0.031134 | 0.031134 | 0.031134 | 0.0 | 6.07 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 3.35 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.04959 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 781358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781358 -410.29518 -410.29518 -367.32881 1.7520569 93.192996 -1196.9315 -410.29518 0 781400 -410.30249 -410.30249 -24.677833 -26.365274 33.525816 -81.194042 -410.30249 0 781500 -410.30271 -410.30271 32.858946 37.153647 51.32664 10.096551 -410.30271 0 781600 -410.30273 -410.30273 3.3605605 6.425992 0.74031382 2.9153756 -410.30273 0 781700 -410.30273 -410.30273 -0.14795029 -0.26987928 -0.057176225 -0.11679538 -410.30273 0 781800 -410.30273 -410.30273 -7.9153295e-06 0.00035880132 -0.00040723439 2.4687085e-05 -410.30273 0 781900 -410.30273 -410.30273 1.6510718e-05 1.1954468e-05 2.13551e-05 1.6222588e-05 -410.30273 0 782000 -410.30273 -410.30273 -2.1790623e-06 -2.2878561e-06 -1.7731067e-06 -2.4762242e-06 -410.30273 0 782028 -410.30273 -410.30273 -3.0031966e-07 -4.1518762e-07 -2.0242152e-07 -2.8334984e-07 -410.30273 0 Loop time of 0.692064 on 1 procs for 670 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 = -410.29517565 -410.302730516 -410.302730516 Force two-norm initial, final = 1.08378 4.65992e-10 Force max component initial, final = 1.02433 3.55141e-10 Final line search alpha, max atom move = 1 3.55141e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52659 | 0.52659 | 0.52659 | 0.0 | 76.09 Neigh | 0.067718 | 0.067718 | 0.067718 | 0.0 | 9.78 Comm | 0.037136 | 0.037136 | 0.037136 | 0.0 | 5.37 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.11 Other | | 0.05976 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 106 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 : 782028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782028 -410.39988 -410.39988 -308.98259 -45.124468 160.71431 -1042.5376 -410.39988 0 782100 -410.4059 -410.4059 -12.357238 6.4122921 -11.841915 -31.642091 -410.4059 0 782200 -410.40595 -410.40595 -1.104057 -0.28103827 -3.6811131 0.64998048 -410.40595 0 782300 -410.40595 -410.40595 -0.7605062 -2.1075189 -0.042657682 -0.13134203 -410.40595 0 782400 -410.40595 -410.40595 -0.14860011 0.048730154 -0.028121261 -0.46640922 -410.40595 0 782500 -410.40595 -410.40595 -0.034346918 0.015156527 0.057427825 -0.17562511 -410.40595 0 782600 -410.40595 -410.40595 -0.0042755601 0.0050371324 -0.029621557 0.011757745 -410.40595 0 782700 -410.40595 -410.40595 -0.0053714102 -0.0074171343 -0.0046503158 -0.0040467806 -410.40595 0 782765 -410.40595 -410.40595 2.3084632e-06 6.5994081e-05 7.5413211e-05 -0.0001344819 -410.40595 0 Loop time of 1.03966 on 1 procs for 737 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 = -410.399876149 -410.405954068 -410.405954068 Force two-norm initial, final = 0.955798 2.96694e-07 Force max component initial, final = 0.891928 1.15084e-07 Final line search alpha, max atom move = 1 1.15084e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82071 | 0.82071 | 0.82071 | 0.0 | 78.94 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 3.29 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 2.37 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.09 Other | | 0.159 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 782765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782765 -410.48788 -410.48788 -241.12065 -115.19355 225.42977 -833.59816 -410.48788 0 782800 -410.49182 -410.49182 -2.8029563 38.132301 -46.426273 -0.11489682 -410.49182 0 782900 -410.492 -410.492 -3.201728 7.2620752 -23.218964 6.3517051 -410.492 0 783000 -410.49201 -410.49201 2.062913 -0.57522505 1.0732921 5.6906721 -410.49201 0 783100 -410.49201 -410.49201 1.5073841 -1.0341956 3.0915085 2.4648395 -410.49201 0 783200 -410.49201 -410.49201 -0.65474843 -0.81859206 -0.35143333 -0.7942199 -410.49201 0 783293 -410.49201 -410.49201 0.16474656 0.28282474 0.065095479 0.14631945 -410.49201 0 Loop time of 0.966146 on 1 procs for 528 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 = -410.487875096 -410.49200903 -410.49200903 Force two-norm initial, final = 0.789001 0.000279748 Force max component initial, final = 0.712999 0.000241854 Final line search alpha, max atom move = 1 0.000241854 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73008 | 0.73008 | 0.73008 | 0.0 | 75.57 Neigh | 0.11354 | 0.11354 | 0.11354 | 0.0 | 11.75 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 2.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.09424 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 110 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 : 783293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783293 -410.55228 -410.55228 -167.11045 -197.26952 281.76813 -585.82995 -410.55228 0 783300 -410.55392 -410.55392 -55.733975 -63.087311 -63.338846 -40.775769 -410.55392 0 783400 -410.55447 -410.55447 -1.2193752 -3.7807419 1.2285477 -1.1059314 -410.55447 0 783500 -410.55447 -410.55447 -1.322735 -4.0496343 -3.3737006 3.4551298 -410.55447 0 783600 -410.55447 -410.55447 0.055431526 0.14169499 -0.09223489 0.11683447 -410.55447 0 783665 -410.55447 -410.55447 0.0020259111 0.012876694 -0.016771084 0.0099721227 -410.55447 0 Loop time of 0.656142 on 1 procs for 372 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 = -410.552284405 -410.554474761 -410.554474761 Force two-norm initial, final = 0.610935 2.16169e-05 Force max component initial, final = 0.500984 1.43366e-05 Final line search alpha, max atom move = 1 1.43366e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47885 | 0.47885 | 0.47885 | 0.0 | 72.98 Neigh | 0.077555 | 0.077555 | 0.077555 | 0.0 | 11.82 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 6.68 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.06 Other | | 0.05547 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 783665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783665 -410.58928 -410.58928 -91.254711 -277.17172 326.44129 -323.0337 -410.58928 0 783700 -410.59 -410.59 -35.534297 -72.981804 -1.1547947 -32.466291 -410.59 0 783800 -410.59005 -410.59005 5.8434358 1.2641024 9.6446266 6.6215785 -410.59005 0 783900 -410.59005 -410.59005 0.075320131 0.47547141 -0.031773735 -0.21773728 -410.59005 0 784000 -410.59005 -410.59005 0.071791612 0.034785363 0.1089535 0.071635971 -410.59005 0 784100 -410.59005 -410.59005 0.0018360983 0.0024003434 0.0012526366 0.0018553148 -410.59005 0 784110 -410.59005 -410.59005 -0.00010870543 -0.010457359 0.0039944109 0.0061368314 -410.59005 0 Loop time of 0.542097 on 1 procs for 445 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 = -410.589282688 -410.590050032 -410.590050032 Force two-norm initial, final = 0.471503 1.10373e-05 Force max component initial, final = 0.279128 8.94282e-06 Final line search alpha, max atom move = 1 8.94282e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 77.21 Neigh | 0.043019 | 0.043019 | 0.043019 | 0.0 | 7.94 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 4.91 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0073042 | 0.0073042 | 0.0073042 | 0.0 | 1.35 Other | | 0.04656 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 784110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784110 -410.59921 -410.59921 -21.353343 -341.93132 355.69512 -77.823821 -410.59921 0 784200 -410.59936 -410.59936 -0.87929928 -1.4182991 -0.52270415 -0.69689455 -410.59936 0 784300 -410.59936 -410.59936 -0.3646663 -0.53117491 -0.64382147 0.080997476 -410.59936 0 784400 -410.59936 -410.59936 -0.14570337 0.023166533 -0.19224916 -0.26802748 -410.59936 0 784500 -410.59936 -410.59936 0.00092985563 0.0022578885 -0.0037691664 0.0043008448 -410.59936 0 784600 -410.59936 -410.59936 0.0011637938 0.0053351567 0.0017558997 -0.003599675 -410.59936 0 784700 -410.59936 -410.59936 5.9750474e-07 -5.6220158e-05 2.65472e-05 3.1465472e-05 -410.59936 0 784800 -410.59936 -410.59936 -1.5788603e-07 -1.0085302e-07 4.5449245e-08 -4.1825432e-07 -410.59936 0 784888 -410.59936 -410.59936 -2.6887785e-08 -3.6250814e-08 -1.3447907e-08 -3.0964633e-08 -410.59936 0 Loop time of 0.594774 on 1 procs for 778 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 = -410.599205279 -410.599357638 -410.599357638 Force two-norm initial, final = 0.42842 4.72764e-11 Force max component initial, final = 0.304121 3.10029e-11 Final line search alpha, max atom move = 1 3.10029e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51186 | 0.51186 | 0.51186 | 0.0 | 86.06 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.61 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 3.17 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.13 Other | | 0.05954 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 784888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784888 -410.58628 -410.58628 33.063859 -383.96655 365.41725 117.74088 -410.58628 0 784900 -410.58646 -410.58646 -0.69584932 6.0979415 0.94746029 -9.1329498 -410.58646 0 785000 -410.58648 -410.58648 -0.20595789 -0.32575273 -0.079188864 -0.21293209 -410.58648 0 785100 -410.58648 -410.58648 -0.043677744 -0.014656687 -0.056433025 -0.059943519 -410.58648 0 785200 -410.58648 -410.58648 -0.00095810645 0.0033065037 0.00073241344 -0.0069132365 -410.58648 0 785300 -410.58648 -410.58648 8.3756087e-06 4.7977437e-06 -1.72839e-05 3.7612983e-05 -410.58648 0 785397 -410.58648 -410.58648 6.574263e-08 6.1287554e-08 8.8304157e-08 4.7636179e-08 -410.58648 0 Loop time of 0.591629 on 1 procs for 509 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 = -410.586276746 -410.586477227 -410.586477227 Force two-norm initial, final = 0.466194 1.0225e-10 Force max component initial, final = 0.328288 7.54788e-11 Final line search alpha, max atom move = 1 7.54788e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50092 | 0.50092 | 0.50092 | 0.0 | 84.67 Neigh | 0.02497 | 0.02497 | 0.02497 | 0.0 | 4.22 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 4.34 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.03944 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 33 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 : 785397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785397 -410.55702 -410.55702 69.59713 -396.35471 354.4011 250.74501 -410.55702 0 785400 -410.55717 -410.55717 14.056893 -64.201955 -79.116929 185.48956 -410.55717 0 785500 -410.55753 -410.55753 1.5630281 0.84912114 2.9276275 0.91233574 -410.55753 0 785600 -410.55753 -410.55753 1.0721043 1.4472577 1.2007044 0.56835062 -410.55753 0 785700 -410.55753 -410.55753 0.71828566 0.26326841 1.605661 0.28592753 -410.55753 0 785800 -410.55753 -410.55753 -0.22489116 0.4227949 -0.45846622 -0.63900216 -410.55753 0 785900 -410.55753 -410.55753 -0.016370614 -0.010883866 -0.028709034 -0.0095189434 -410.55753 0 786000 -410.55753 -410.55753 -0.0030560835 -0.012806999 0.012100949 -0.008462201 -410.55753 0 786100 -410.55753 -410.55753 -0.00064368114 -0.0024137401 0.00020658313 0.00027611352 -410.55753 0 786200 -410.55753 -410.55753 2.2129997e-06 2.441375e-06 1.2128491e-06 2.984775e-06 -410.55753 0 786249 -410.55753 -410.55753 -9.6522404e-09 -1.1603457e-08 -1.3305773e-08 -4.0474912e-09 -410.55753 0 Loop time of 0.955006 on 1 procs for 852 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 = -410.557019083 -410.557532959 -410.557532959 Force two-norm initial, final = 0.510208 2.16121e-11 Force max component initial, final = 0.338888 1.13742e-11 Final line search alpha, max atom move = 1 1.13742e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81741 | 0.81741 | 0.81741 | 0.0 | 85.59 Neigh | 0.011559 | 0.011559 | 0.011559 | 0.0 | 1.21 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 2.27 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.1033 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 786249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786249 -410.5185 -410.5185 94.483455 -370.25963 324.81436 328.89564 -410.5185 0 786300 -410.51926 -410.51926 -7.9026752 -23.212793 10.864069 -11.359301 -410.51926 0 786400 -410.51927 -410.51927 1.198314 0.69716713 3.0390797 -0.14130481 -410.51927 0 786500 -410.51927 -410.51927 0.35320134 0.36596454 0.29704578 0.39659371 -410.51927 0 786600 -410.51927 -410.51927 0.10350957 0.12274234 0.04995199 0.13783439 -410.51927 0 786700 -410.51927 -410.51927 0.00011928241 0.0063512708 -0.0077909166 0.001797493 -410.51927 0 786800 -410.51927 -410.51927 2.0327942e-05 1.8341233e-05 1.8476532e-05 2.4166062e-05 -410.51927 0 786900 -410.51927 -410.51927 -6.828467e-09 -3.1346338e-08 -2.5950933e-08 3.6811869e-08 -410.51927 0 787000 -410.51927 -410.51927 1.9974968e-08 2.123877e-08 1.5011219e-09 3.7185011e-08 -410.51927 0 787003 -410.51927 -410.51927 3.6024695e-09 -6.2810434e-08 3.6902282e-08 3.6715561e-08 -410.51927 0 Loop time of 0.618235 on 1 procs for 754 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 = -410.518499301 -410.519273815 -410.519273815 Force two-norm initial, final = 0.519018 7.08484e-11 Force max component initial, final = 0.316592 5.37266e-11 Final line search alpha, max atom move = 1 5.37266e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51448 | 0.51448 | 0.51448 | 0.0 | 83.22 Neigh | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.69 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 3.14 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.13 Other | | 0.06679 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 787003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787003 -410.47718 -410.47718 119.82679 -288.54415 281.85642 366.16809 -410.47718 0 787100 -410.47804 -410.47804 2.5714044 -0.40754494 2.9048551 5.2169029 -410.47804 0 787200 -410.47804 -410.47804 1.1100439 2.7835032 -0.37461653 0.92124493 -410.47804 0 787300 -410.47804 -410.47804 1.0276694 0.93159449 2.6358325 -0.48441888 -410.47804 0 787400 -410.47804 -410.47804 -0.0014868654 -0.13648582 0.042316722 0.089708497 -410.47804 0 787500 -410.47804 -410.47804 -0.00010131801 -0.0033764441 -5.2174102e-05 0.0031246641 -410.47804 0 787600 -410.47804 -410.47804 7.8074765e-05 -0.0010130413 0.00081813264 0.000429133 -410.47804 0 787700 -410.47804 -410.47804 1.8685972e-06 -4.1109971e-06 7.3878808e-06 2.328908e-06 -410.47804 0 787800 -410.47804 -410.47804 -5.7667754e-09 -4.2816093e-09 -1.09546e-07 9.6527283e-08 -410.47804 0 787877 -410.47804 -410.47804 5.5865453e-09 5.0125583e-09 3.6954771e-09 8.0516004e-09 -410.47804 0 Loop time of 0.723461 on 1 procs for 874 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 = -410.47717559 -410.478039306 -410.478039306 Force two-norm initial, final = 0.481631 1.01896e-11 Force max component initial, final = 0.313114 6.88441e-12 Final line search alpha, max atom move = 1 6.88441e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61091 | 0.61091 | 0.61091 | 0.0 | 84.44 Neigh | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.20 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 3.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.07385 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 787877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787877 -410.4382 -410.4382 149.32802 -153.41151 230.98426 370.41132 -410.4382 0 787900 -410.43892 -410.43892 16.472017 12.09733 -6.7461839 44.064906 -410.43892 0 788000 -410.43899 -410.43899 -0.21262699 -2.9032289 0.48453412 1.7808138 -410.43899 0 788100 -410.43899 -410.43899 -0.0072731422 -0.0085483809 -0.0072503324 -0.0060207135 -410.43899 0 788200 -410.43899 -410.43899 -9.3164474e-05 -0.0002226472 -0.00094033284 0.00088348661 -410.43899 0 788300 -410.43899 -410.43899 2.3588349e-07 1.6073711e-07 6.7732241e-08 4.7918113e-07 -410.43899 0 788331 -410.43899 -410.43899 3.7166068e-09 2.512622e-09 1.3641206e-10 8.5007863e-09 -410.43899 0 Loop time of 0.3782 on 1 procs for 454 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 = -410.43820195 -410.438992886 -410.438992886 Force two-norm initial, final = 0.41269 1.41713e-11 Force max component initial, final = 0.31677 7.26935e-12 Final line search alpha, max atom move = 1 7.26935e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31555 | 0.31555 | 0.31555 | 0.0 | 83.43 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 4.48 Comm | 0.011457 | 0.011457 | 0.011457 | 0.0 | 3.03 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.03375 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 32 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 : 788331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788331 -410.40539 -410.40539 167.83175 -10.904362 174.5118 339.88781 -410.40539 0 788400 -410.40598 -410.40598 7.4196963 -4.8200508 1.5124322 25.566708 -410.40598 0 788500 -410.40599 -410.40599 0.043126629 -0.12402194 0.30432297 -0.050921147 -410.40599 0 788545 -410.40599 -410.40599 0.0056569457 -0.14110803 -0.039987242 0.19806611 -410.40599 0 Loop time of 0.184453 on 1 procs for 214 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 = -410.40539153 -410.405989152 -410.405989152 Force two-norm initial, final = 0.341963 0.000225028 Force max component initial, final = 0.290699 0.0001694 Final line search alpha, max atom move = 1 0.0001694 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14582 | 0.14582 | 0.14582 | 0.0 | 79.05 Neigh | 0.014683 | 0.014683 | 0.014683 | 0.0 | 7.96 Comm | 0.0064206 | 0.0064206 | 0.0064206 | 0.0 | 3.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.12 Other | | 0.01728 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 788545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788545 -410.38164 -410.38164 151.70435 74.651748 111.69414 268.76717 -410.38164 0 788600 -410.38196 -410.38196 13.393792 29.340981 12.840953 -2.0005585 -410.38196 0 788700 -410.38197 -410.38197 -0.028055008 0.059198573 -0.21404484 0.070681242 -410.38197 0 788800 -410.38197 -410.38197 0.0044718744 0.12490374 -0.060636543 -0.050851573 -410.38197 0 788900 -410.38197 -410.38197 0.23804888 0.21659717 0.2211491 0.27640036 -410.38197 0 789000 -410.38197 -410.38197 -4.5378079e-05 -0.00083680151 0.00055948522 0.00014118205 -410.38197 0 789100 -410.38197 -410.38197 -6.0195257e-07 -5.1492702e-07 -1.0464286e-06 -2.4450214e-07 -410.38197 0 789199 -410.38197 -410.38197 -1.1242425e-09 -7.8560451e-09 1.280452e-09 3.2028657e-09 -410.38197 0 Loop time of 0.835557 on 1 procs for 654 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 = -410.381641325 -410.381974232 -410.381974232 Force two-norm initial, final = 0.266973 9.30767e-12 Force max component initial, final = 0.2299 6.72053e-12 Final line search alpha, max atom move = 1 6.72053e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72299 | 0.72299 | 0.72299 | 0.0 | 86.53 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 1.52 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.76 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.07613 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 789199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789199 -410.36912 -410.36912 89.848765 69.661474 41.848159 158.03666 -410.36912 0 789200 -410.36912 -410.36912 -23.096553 -31.701599 -51.061339 13.47328 -410.36912 0 789300 -410.36921 -410.36921 -3.7940624 -1.6520445 -6.1464758 -3.5836669 -410.36921 0 789400 -410.36921 -410.36921 -0.22597006 -0.45382632 -0.080629417 -0.14345445 -410.36921 0 789500 -410.36921 -410.36921 -0.013850745 0.024454092 -0.033256586 -0.032749741 -410.36921 0 789600 -410.36921 -410.36921 -0.001576543 -0.0014563271 -0.0015619706 -0.0017113314 -410.36921 0 789700 -410.36921 -410.36921 -4.6338626e-08 -7.5392948e-08 -6.3094582e-08 -5.2834678e-10 -410.36921 0 789742 -410.36921 -410.36921 4.7675584e-09 2.9427513e-09 2.6642203e-09 8.6957038e-09 -410.36921 0 Loop time of 0.417297 on 1 procs for 543 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 = -410.369116015 -410.369209192 -410.369209192 Force two-norm initial, final = 0.15598 1.90285e-11 Force max component initial, final = 0.135198 7.4391e-12 Final line search alpha, max atom move = 1 7.4391e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35454 | 0.35454 | 0.35454 | 0.0 | 84.96 Neigh | 0.0083663 | 0.0083663 | 0.0083663 | 0.0 | 2.00 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 3.24 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.12 Other | | 0.04028 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 789742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789742 -410.36861 -410.36861 -0.8780802 6.0198104 -31.687443 23.033392 -410.36861 0 789800 -410.36862 -410.36862 -1.4117553 -1.91533 0.39190195 -2.7118379 -410.36862 0 789900 -410.36862 -410.36862 -1.8950661 -2.1734977 -2.2508484 -1.2608521 -410.36862 0 790000 -410.36862 -410.36862 -0.25306046 -0.17303262 -0.41652967 -0.16961909 -410.36862 0 790100 -410.36862 -410.36862 -0.041566376 -0.016842492 -0.076048699 -0.031807938 -410.36862 0 790200 -410.36862 -410.36862 -0.00019847941 -0.0012143901 0.029231007 -0.028612055 -410.36862 0 790204 -410.36862 -410.36862 -3.1440423e-05 0.0041822503 -0.0025716583 -0.0017049133 -410.36862 0 Loop time of 0.348615 on 1 procs for 462 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 = -410.368607114 -410.36862166 -410.36862166 Force two-norm initial, final = 0.0381734 5.92524e-06 Force max component initial, final = 0.02711 3.57808e-06 Final line search alpha, max atom move = 1 3.57808e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29856 | 0.29856 | 0.29856 | 0.0 | 85.64 Neigh | 0.0029328 | 0.0029328 | 0.0029328 | 0.0 | 0.84 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03533 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 790204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790204 -410.37908 -410.37908 -86.386983 -39.401993 -102.02859 -117.73037 -410.37908 0 790300 -410.37923 -410.37923 6.8086066 9.5823335 2.8671366 7.9763497 -410.37923 0 790400 -410.37923 -410.37923 -0.93662071 0.24758627 -1.8811168 -1.1763316 -410.37923 0 790500 -410.37923 -410.37923 -0.55680838 -0.97526743 0.51676839 -1.2119261 -410.37923 0 790600 -410.37923 -410.37923 0.10147185 0.09352339 0.080369561 0.13052259 -410.37923 0 790643 -410.37923 -410.37923 -0.01662988 0.00060258928 0.0013430081 -0.051835237 -410.37923 0 Loop time of 0.359401 on 1 procs for 439 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 = -410.379079319 -410.379229831 -410.379229831 Force two-norm initial, final = 0.147786 7.63429e-05 Force max component initial, final = 0.100723 4.43459e-05 Final line search alpha, max atom move = 1 4.43459e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29271 | 0.29271 | 0.29271 | 0.0 | 81.44 Neigh | 0.0075469 | 0.0075469 | 0.0075469 | 0.0 | 2.10 Comm | 0.010843 | 0.010843 | 0.010843 | 0.0 | 3.02 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.04781 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 790643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790643 -410.39856 -410.39856 -142.54117 -10.827287 -165.16643 -251.6298 -410.39856 0 790700 -410.39899 -410.39899 5.3605726 9.1661254 2.9427601 3.9728323 -410.39899 0 790800 -410.399 -410.399 -0.62324597 -1.3853234 -0.077877996 -0.40653654 -410.399 0 790900 -410.399 -410.399 -0.13204777 0.16192596 -0.42848107 -0.1295882 -410.399 0 791000 -410.399 -410.399 -0.92696204 -0.84972673 -0.88860613 -1.0425533 -410.399 0 791100 -410.399 -410.399 -0.035311764 -0.024929675 -0.048688754 -0.032316863 -410.399 0 791200 -410.399 -410.399 0.00011596111 0.00028122097 -5.964591e-06 7.2626963e-05 -410.399 0 791300 -410.399 -410.399 5.4638827e-07 -2.8048297e-06 3.4255075e-06 1.0184871e-06 -410.399 0 791400 -410.399 -410.399 1.2694819e-08 -2.3245619e-06 -5.4127396e-07 2.9039203e-06 -410.399 0 791500 -410.399 -410.399 2.4159246e-09 -3.2129342e-09 2.7305313e-09 7.7301767e-09 -410.399 0 791529 -410.399 -410.399 -7.249073e-09 -2.2265213e-08 8.7380003e-09 -8.2200061e-09 -410.399 0 Loop time of 0.893423 on 1 procs for 886 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 = -410.398559574 -410.398998938 -410.398998938 Force two-norm initial, final = 0.271816 2.19866e-11 Force max component initial, final = 0.215266 1.9045e-11 Final line search alpha, max atom move = 1 1.9045e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74374 | 0.74374 | 0.74374 | 0.0 | 83.25 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 3.67 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 4.37 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.11 Other | | 0.07673 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 791529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791529 -410.42515 -410.42515 -171.05991 79.522948 -222.44261 -370.26007 -410.42515 0 791600 -410.42593 -410.42593 0.27685402 4.5054025 -1.2962011 -2.3786393 -410.42593 0 791700 -410.42594 -410.42594 -0.070703899 1.1348751 -2.9542873 1.6073005 -410.42594 0 791800 -410.42594 -410.42594 0.0090950708 -0.028976336 0.052143429 0.0041181193 -410.42594 0 791900 -410.42594 -410.42594 2.6652389e-07 -1.9847207e-08 1.1436988e-07 7.05049e-07 -410.42594 0 792000 -410.42594 -410.42594 4.2557336e-08 1.6406743e-07 -1.8805144e-07 1.5165602e-07 -410.42594 0 792019 -410.42594 -410.42594 -1.0662188e-07 -5.4340863e-08 -1.5636879e-07 -1.0915599e-07 -410.42594 0 Loop time of 0.392438 on 1 procs for 490 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 = -410.42514775 -410.425941359 -410.425941359 Force two-norm initial, final = 0.391419 1.69972e-10 Force max component initial, final = 0.316716 1.33746e-10 Final line search alpha, max atom move = 1 1.33746e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32377 | 0.32377 | 0.32377 | 0.0 | 82.50 Neigh | 0.016496 | 0.016496 | 0.016496 | 0.0 | 4.20 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 3.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03845 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 792019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792019 -410.45674 -410.45674 -181.67615 184.55967 -275.56853 -454.0196 -410.45674 0 792100 -410.45782 -410.45782 8.9742665 5.9848425 9.6233612 11.314596 -410.45782 0 792200 -410.45783 -410.45783 0.98273088 0.29514188 1.0613246 1.5917261 -410.45783 0 792300 -410.45783 -410.45783 1.021595 2.2060396 -0.053187872 0.91193325 -410.45783 0 792400 -410.45783 -410.45783 0.30271783 0.50729598 -0.39541728 0.79627479 -410.45783 0 792448 -410.45783 -410.45783 -0.049242727 -0.044642928 -0.0081522522 -0.094933002 -410.45783 0 Loop time of 0.417325 on 1 procs for 429 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 = -410.456735396 -410.457827649 -410.457827649 Force two-norm initial, final = 0.496329 0.000105476 Force max component initial, final = 0.388309 8.12e-05 Final line search alpha, max atom move = 1 8.12e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32286 | 0.32286 | 0.32286 | 0.0 | 77.36 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 11.09 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 2.88 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.10 Other | | 0.03567 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 792448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792448 -410.48983 -410.48983 -174.98241 269.51106 -322.81533 -471.64297 -410.48983 0 792500 -410.49094 -410.49094 -3.6129748 7.2451358 -12.561216 -5.522844 -410.49094 0 792600 -410.49098 -410.49098 0.026767643 0.065838678 0.030937473 -0.016473222 -410.49098 0 792700 -410.49098 -410.49098 0.013620597 0.049640723 0.023101305 -0.031880236 -410.49098 0 792754 -410.49098 -410.49098 0.00060769334 -0.0010532461 -0.0062348124 0.0091111385 -410.49098 0 Loop time of 0.273934 on 1 procs for 306 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 = -410.489827536 -410.490979309 -410.490979309 Force two-norm initial, final = 0.553974 9.61208e-06 Force max component initial, final = 0.403319 7.79212e-06 Final line search alpha, max atom move = 1 7.79212e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21582 | 0.21582 | 0.21582 | 0.0 | 78.79 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 7.92 Comm | 0.0095732 | 0.0095732 | 0.0095732 | 0.0 | 3.49 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.13 Other | | 0.02643 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 792754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792754 -410.51865 -410.51865 -142.39022 328.33973 -358.95477 -396.55562 -410.51865 0 792800 -410.51946 -410.51946 -103.26425 -79.205753 -114.57636 -116.01063 -410.51946 0 792900 -410.5195 -410.5195 -0.62984157 -0.58645299 -0.65226298 -0.65080874 -410.5195 0 793000 -410.5195 -410.5195 0.0054018696 -0.0075114081 -0.0090219193 0.032738936 -410.5195 0 793100 -410.5195 -410.5195 0.0025565148 0.001501793 0.0033288993 0.0028388521 -410.5195 0 793200 -410.5195 -410.5195 1.1280004e-06 1.3660165e-06 7.3055357e-07 1.2874311e-06 -410.5195 0 793281 -410.5195 -410.5195 2.7395803e-09 9.2648217e-09 -1.570712e-09 5.2463122e-10 -410.5195 0 Loop time of 0.823124 on 1 procs for 527 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518647161 -410.519502892 -410.519502892 Force two-norm initial, final = 0.546256 1.17529e-11 Force max component initial, final = 0.339058 7.91796e-12 Final line search alpha, max atom move = 1 7.91796e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71066 | 0.71066 | 0.71066 | 0.0 | 86.34 Neigh | 0.032354 | 0.032354 | 0.032354 | 0.0 | 3.93 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.65 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.05771 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 793281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793281 -410.53554 -410.53554 -76.760808 367.37557 -377.63755 -220.02045 -410.53554 0 793300 -410.53586 -410.53586 47.497397 105.64423 18.139042 18.708916 -410.53586 0 793400 -410.5359 -410.5359 -7.7685649 -4.2383355 -7.0011438 -12.066215 -410.5359 0 793500 -410.5359 -410.5359 0.32800824 0.33541721 -0.078930112 0.72753761 -410.5359 0 793600 -410.5359 -410.5359 0.30864163 0.29393755 0.026939738 0.60504762 -410.5359 0 793700 -410.5359 -410.5359 -0.0059359566 -0.0057678461 0.17806521 -0.19010523 -410.5359 0 793800 -410.5359 -410.5359 0.0010899378 0.00020148788 0.00087909491 0.0021892308 -410.5359 0 793900 -410.5359 -410.5359 8.2306322e-05 0.00046709586 -0.00012929628 -9.0880613e-05 -410.5359 0 794000 -410.5359 -410.5359 -8.5647155e-07 3.5577648e-06 -2.4315119e-05 1.818794e-05 -410.5359 0 794100 -410.5359 -410.5359 -2.6376046e-09 1.7949785e-08 1.7767937e-09 -2.7639393e-08 -410.5359 0 794195 -410.5359 -410.5359 -7.7496709e-11 1.5483865e-09 3.1502485e-10 -2.0959015e-09 -410.5359 0 Loop time of 1.49397 on 1 procs for 914 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 = -410.535535059 -410.535897382 -410.535897382 Force two-norm initial, final = 0.491732 2.89451e-12 Force max component initial, final = 0.322844 1.7919e-12 Final line search alpha, max atom move = 1 1.7919e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 83.23 Neigh | 0.029207 | 0.029207 | 0.029207 | 0.0 | 1.96 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 2.71 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1797 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 794195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794195 -410.53264 -410.53264 17.706131 379.39146 -374.17562 47.90256 -410.53264 0 794200 -410.53277 -410.53277 -47.555649 -79.245441 35.878373 -99.299879 -410.53277 0 794300 -410.53279 -410.53279 -2.1158217 -4.8816271 0.7140924 -2.1799303 -410.53279 0 794400 -410.53279 -410.53279 -1.0594363 0.44510184 -2.2874441 -1.3359667 -410.53279 0 794500 -410.53279 -410.53279 -0.49067759 -1.2079973 0.014766598 -0.27880206 -410.53279 0 794600 -410.53279 -410.53279 -0.076538746 0.035057765 -0.20837855 -0.05629545 -410.53279 0 794700 -410.53279 -410.53279 -0.00010550113 0.00064461548 -0.001286389 0.00032527013 -410.53279 0 794800 -410.53279 -410.53279 -2.3000258e-05 -0.00024458421 0.00053318278 -0.00035759934 -410.53279 0 794900 -410.53279 -410.53279 -1.7663602e-08 -2.1425631e-05 1.2980937e-05 8.3917031e-06 -410.53279 0 795000 -410.53279 -410.53279 4.1677568e-08 6.6406195e-08 3.537792e-08 2.3248588e-08 -410.53279 0 795042 -410.53279 -410.53279 5.7712371e-09 1.4417694e-08 4.5903378e-09 -1.6943207e-09 -410.53279 0 Loop time of 1.46539 on 1 procs for 847 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 = -410.532638092 -410.532792811 -410.532792811 Force two-norm initial, final = 0.458121 1.41422e-11 Force max component initial, final = 0.324322 1.23213e-11 Final line search alpha, max atom move = 1 1.23213e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 86.72 Neigh | 0.0050054 | 0.0050054 | 0.0050054 | 0.0 | 0.34 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 2.71 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.1488 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 795042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795042 -410.5044 -410.5044 130.49563 358.23321 -346.68218 379.93586 -410.5044 0 795100 -410.50519 -410.50519 14.576447 -17.147185 31.235258 29.641267 -410.50519 0 795200 -410.50522 -410.50522 -3.0732805 -5.9809432 -5.0551489 1.8162504 -410.50522 0 795300 -410.50522 -410.50522 -2.4436241 -6.5827171 -2.0870488 1.3388937 -410.50522 0 795400 -410.50522 -410.50522 -0.015395403 -0.08588002 0.049751819 -0.010058008 -410.50522 0 795500 -410.50522 -410.50522 -0.023078477 -0.027722532 -0.017793165 -0.023719736 -410.50522 0 795600 -410.50522 -410.50522 -6.4281757e-05 -4.4541086e-05 -5.7660043e-05 -9.0644141e-05 -410.50522 0 795671 -410.50522 -410.50522 2.7702605e-07 -1.0689569e-06 -3.091192e-07 2.2091542e-06 -410.50522 0 Loop time of 0.86521 on 1 procs for 629 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 = -410.504401684 -410.505223576 -410.505223576 Force two-norm initial, final = 0.545745 3.07388e-09 Force max component initial, final = 0.324792 1.88833e-09 Final line search alpha, max atom move = 1 1.88833e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61094 | 0.61094 | 0.61094 | 0.0 | 70.61 Neigh | 0.076764 | 0.076764 | 0.076764 | 0.0 | 8.87 Comm | 0.034611 | 0.034611 | 0.034611 | 0.0 | 4.00 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.08 Other | | 0.1421 | | | 16.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 795671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795671 -410.44986 -410.44986 243.85145 303.54253 -298.33966 726.35148 -410.44986 0 795700 -410.45223 -410.45223 -115.50776 -125.87245 -226.74332 6.0924876 -410.45223 0 795800 -410.45245 -410.45245 -3.8419151 -3.0624564 -9.5413008 1.0780119 -410.45245 0 795900 -410.45245 -410.45245 -0.56710684 -1.5430753 0.16661732 -0.32486249 -410.45245 0 796000 -410.45245 -410.45245 -0.1160694 -0.18408399 -0.14705958 -0.017064643 -410.45245 0 796100 -410.45245 -410.45245 0.090292415 -0.061297818 0.033969446 0.29820562 -410.45245 0 796200 -410.45245 -410.45245 -0.00059676243 -0.0005951759 -0.00058669975 -0.00060841162 -410.45245 0 796300 -410.45245 -410.45245 1.418176e-05 0.00011293583 -4.1604209e-05 -2.8786344e-05 -410.45245 0 796400 -410.45245 -410.45245 9.3133434e-08 1.0100326e-06 2.3547704e-06 -3.0854026e-06 -410.45245 0 796498 -410.45245 -410.45245 8.303428e-08 9.4580162e-08 1.3688243e-07 1.7640248e-08 -410.45245 0 Loop time of 1.13242 on 1 procs for 827 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 = -410.449862557 -410.452453939 -410.452453939 Force two-norm initial, final = 0.745999 1.45873e-10 Force max component initial, final = 0.620995 1.17085e-10 Final line search alpha, max atom move = 1 1.17085e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96802 | 0.96802 | 0.96802 | 0.0 | 85.48 Neigh | 0.032235 | 0.032235 | 0.032235 | 0.0 | 2.85 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 3.34 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.08 Other | | 0.09325 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 72 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 : 796498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796498 -410.37306 -410.37306 333.88596 219.58776 -237.3927 1019.4628 -410.37306 0 796500 -410.37342 -410.37342 24.721095 88.340755 115.38683 -129.5643 -410.37342 0 796600 -410.37798 -410.37798 2.4932058 2.3551614 1.0635757 4.0608805 -410.37798 0 796700 -410.37798 -410.37798 3.1678907 1.4440408 3.4153334 4.6442978 -410.37798 0 796800 -410.37798 -410.37798 0.9635611 1.0467209 1.023263 0.82069945 -410.37798 0 796900 -410.37798 -410.37798 -1.1214302 -0.40699479 -1.5331702 -1.4241255 -410.37798 0 797000 -410.37798 -410.37798 -0.23763029 0.63617275 -1.476072 0.12700839 -410.37798 0 797100 -410.37798 -410.37798 -0.21496015 0.0061617689 -0.31567622 -0.335366 -410.37798 0 797200 -410.37798 -410.37798 0.23802668 0.31807014 0.33179385 0.064216041 -410.37798 0 797300 -410.37798 -410.37798 -0.0064105128 -0.053599021 -0.012570126 0.046937608 -410.37798 0 797400 -410.37798 -410.37798 -0.00063443444 -0.00035403093 -0.0068614789 0.0053122065 -410.37798 0 797500 -410.37798 -410.37798 -0.00024657131 -0.0023268238 -0.00029697851 0.0018840883 -410.37798 0 797600 -410.37798 -410.37798 8.8753002e-06 1.2679034e-05 1.3286438e-05 6.6042852e-07 -410.37798 0 797700 -410.37798 -410.37798 -5.7949458e-08 -2.0925916e-07 -7.2212665e-08 1.0762345e-07 -410.37798 0 797778 -410.37798 -410.37798 -2.4333512e-09 -3.0404583e-09 -1.9159815e-09 -2.3436138e-09 -410.37798 0 Loop time of 1.96088 on 1 procs for 1280 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 = -410.373058889 -410.377981221 -410.377981221 Force two-norm initial, final = 0.956393 4.34728e-12 Force max component initial, final = 0.871767 2.60075e-12 Final line search alpha, max atom move = 1 2.60075e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 83.00 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 1.59 Comm | 0.061677 | 0.061677 | 0.061677 | 0.0 | 3.15 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.07 Other | | 0.239 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 797778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797778 -410.28071 -410.28071 384.41243 117.34118 -172.7289 1208.625 -410.28071 0 797800 -410.28704 -410.28704 9.7099977 0.14990079 26.017202 2.9628906 -410.28704 0 797900 -410.28756 -410.28756 15.901861 8.2586973 6.2269335 33.219951 -410.28756 0 798000 -410.28757 -410.28757 0.99234815 4.523272 1.7205702 -3.2667978 -410.28757 0 798100 -410.28757 -410.28757 0.50908025 1.4833384 0.65263689 -0.6087345 -410.28757 0 798200 -410.28757 -410.28757 0.0118756 0.12101054 -0.19727067 0.11188693 -410.28757 0 798300 -410.28757 -410.28757 2.460233e-05 -0.00015461972 -4.8924639e-05 0.00027735135 -410.28757 0 798400 -410.28757 -410.28757 8.4068527e-07 5.8867939e-07 9.2536788e-07 1.0080085e-06 -410.28757 0 798472 -410.28757 -410.28757 8.7063352e-09 2.4367502e-08 -2.8167954e-08 2.9919457e-08 -410.28757 0 Loop time of 1.12591 on 1 procs for 694 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 = -410.280708182 -410.287573208 -410.287573208 Force two-norm initial, final = 1.10326 4.60103e-11 Force max component initial, final = 1.03381 2.55851e-11 Final line search alpha, max atom move = 1 2.55851e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91489 | 0.91489 | 0.91489 | 0.0 | 81.26 Neigh | 0.054657 | 0.054657 | 0.054657 | 0.0 | 4.85 Comm | 0.028061 | 0.028061 | 0.028061 | 0.0 | 2.49 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1275 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 798472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798472 -410.17938 -410.17938 405.08695 20.377887 -109.82722 1304.7102 -410.17938 0 798500 -410.18692 -410.18692 -6.5956063 62.201759 -21.704065 -60.284513 -410.18692 0 798600 -410.18737 -410.18737 0.059132433 4.4516289 -2.5820441 -1.6921875 -410.18737 0 798700 -410.18738 -410.18738 1.599086 3.6546453 3.2430572 -2.1004445 -410.18738 0 798800 -410.18738 -410.18738 0.35719256 1.1241687 -0.32320707 0.27061602 -410.18738 0 798900 -410.18738 -410.18738 0.004484403 0.019378213 0.024931197 -0.030856201 -410.18738 0 799000 -410.18738 -410.18738 0.002327861 0.031150959 0.0080665363 -0.032233912 -410.18738 0 799100 -410.18738 -410.18738 0.007275731 0.0019825559 0.005880612 0.013964025 -410.18738 0 799200 -410.18738 -410.18738 0.00054992405 0.00072477149 0.00038826557 0.0005367351 -410.18738 0 799300 -410.18738 -410.18738 -1.0155006e-08 -4.1892891e-08 -1.2419409e-07 1.3562196e-07 -410.18738 0 799312 -410.18738 -410.18738 7.9188869e-10 9.4095536e-10 -2.1271857e-09 3.5618964e-09 -410.18738 0 Loop time of 1.42541 on 1 procs for 840 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 = -410.17938333 -410.187376223 -410.187376223 Force two-norm initial, final = 1.18253 7.4604e-12 Force max component initial, final = 1.11634 3.04687e-12 Final line search alpha, max atom move = 1 3.04687e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 83.41 Neigh | 0.087917 | 0.087917 | 0.087917 | 0.0 | 6.17 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 1.92 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.08 Other | | 0.12 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 65 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 : 799312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799312 -410.07509 -410.07509 422.1041 -41.553247 -49.654193 1357.5198 -410.07509 0 799400 -410.08349 -410.08349 -25.163489 -2.4574412 -44.285913 -28.747113 -410.08349 0 799500 -410.08357 -410.08357 -0.99381638 1.1659802 -3.3656822 -0.78174716 -410.08357 0 799600 -410.08358 -410.08358 0.012774775 -0.46987651 -1.3826183 1.8908191 -410.08358 0 799700 -410.08358 -410.08358 0.48365662 0.47754365 0.49433463 0.47909159 -410.08358 0 799800 -410.08358 -410.08358 0.026121236 0.024985711 0.024579597 0.028798401 -410.08358 0 799900 -410.08358 -410.08358 0.0011710755 -0.00035913051 -0.0012231704 0.0050955274 -410.08358 0 800000 -410.08358 -410.08358 0.00014963872 4.4354937e-05 -0.00017895635 0.00058351757 -410.08358 0 800100 -410.08358 -410.08358 -1.5751069e-08 2.9293063e-07 -8.4271255e-08 -2.5591258e-07 -410.08358 0 800200 -410.08358 -410.08358 9.0281298e-10 6.921178e-09 4.2234126e-09 -8.4361517e-09 -410.08358 0 800225 -410.08358 -410.08358 -1.1817074e-08 -1.2239856e-08 -1.0862037e-08 -1.234933e-08 -410.08358 0 Loop time of 0.875349 on 1 procs for 913 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 = -410.075090472 -410.083576599 -410.083576599 Force two-norm initial, final = 1.22816 1.76757e-11 Force max component initial, final = 1.1619 1.05674e-11 Final line search alpha, max atom move = 1 1.05674e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70668 | 0.70668 | 0.70668 | 0.0 | 80.73 Neigh | 0.045827 | 0.045827 | 0.045827 | 0.0 | 5.24 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 3.46 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.12 Other | | 0.09125 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 94 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 : 800225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800225 -409.97388 -409.97388 440.7774 -62.147822 2.6446195 1381.8354 -409.97388 0 800300 -409.98225 -409.98225 -6.9953981 -8.2193601 -9.2711001 -3.4957342 -409.98225 0 800400 -409.98231 -409.98231 2.5057524 2.9750584 1.9881969 2.5540018 -409.98231 0 800500 -409.98231 -409.98231 0.42083148 0.25514145 0.77907638 0.22827663 -409.98231 0 800600 -409.98231 -409.98231 0.13724519 0.15712702 0.15996417 0.094644391 -409.98231 0 800700 -409.98231 -409.98231 0.0093495451 0.0093864683 0.010450706 0.0082114606 -409.98231 0 800800 -409.98231 -409.98231 0.0045380797 0.006471019 0.002655087 0.0044881332 -409.98231 0 800828 -409.98231 -409.98231 0.002161828 0.0028395108 0.0017176312 0.0019283421 -409.98231 0 Loop time of 0.814653 on 1 procs for 603 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 = -409.973884359 -409.982310676 -409.982310676 Force two-norm initial, final = 1.24736 3.38091e-06 Force max component initial, final = 1.18312 2.43259e-06 Final line search alpha, max atom move = 1 2.43259e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69578 | 0.69578 | 0.69578 | 0.0 | 85.41 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 4.27 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.56 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.06234 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 800828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800828 -409.88089 -409.88089 437.82415 -70.174313 34.598509 1349.0483 -409.88089 0 800900 -409.8885 -409.8885 -9.0119966 -4.0456532 3.4296056 -26.419942 -409.8885 0 801000 -409.88856 -409.88856 -2.8923166 -4.3565115 -4.1949651 -0.12547329 -409.88856 0 801100 -409.88856 -409.88856 -1.0502076 -4.3206079 0.24941102 0.92057412 -409.88856 0 801200 -409.88856 -409.88856 0.021261462 -0.02515401 0.201733 -0.11279461 -409.88856 0 801300 -409.88856 -409.88856 0.0049437556 0.0053777798 0.00093661436 0.0085168727 -409.88856 0 801400 -409.88856 -409.88856 -2.6427013e-06 -2.4433828e-06 -7.4384661e-06 1.9537451e-06 -409.88856 0 801500 -409.88856 -409.88856 -6.6209644e-09 9.2448622e-08 -2.2440042e-09 -1.1006751e-07 -409.88856 0 801564 -409.88856 -409.88856 -4.9129038e-10 1.2258865e-08 5.5912648e-09 -1.9324001e-08 -409.88856 0 Loop time of 0.91204 on 1 procs for 736 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 = -409.880893245 -409.888564414 -409.888564414 Force two-norm initial, final = 1.2153 2.09644e-11 Force max component initial, final = 1.15547 1.65488e-11 Final line search alpha, max atom move = 1 1.65488e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75093 | 0.75093 | 0.75093 | 0.0 | 82.34 Neigh | 0.047161 | 0.047161 | 0.047161 | 0.0 | 5.17 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 2.71 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.09 Other | | 0.08824 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 96 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 : 801564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801564 -409.88473 -409.88473 20.285735 4.6458431 -11.340375 67.551738 -409.88473 0 801600 -409.88474 -409.88474 -1.8389106 -2.0017933 -2.1886358 -1.3263028 -409.88474 0 801700 -409.88474 -409.88474 0.15560616 0.15473315 0.19867047 0.11341485 -409.88474 0 801800 -409.88474 -409.88474 3.5957353e-05 0.0010232732 -0.0004555911 -0.00045981002 -409.88474 0 801900 -409.88474 -409.88474 2.0069505e-06 3.6416298e-05 -3.2970792e-05 2.5753459e-06 -409.88474 0 802000 -409.88474 -409.88474 4.6752384e-09 2.6936756e-08 2.0452554e-08 -3.3363595e-08 -409.88474 0 802100 -409.88474 -409.88474 9.7150822e-09 1.5952091e-08 -1.3233223e-09 1.4516478e-08 -409.88474 0 802101 -409.88474 -409.88474 -1.6367547e-10 -2.973926e-10 -8.1310525e-10 6.1947145e-10 -409.88474 0 Loop time of 0.753956 on 1 procs for 537 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 = -409.884727638 -409.884742877 -409.884742877 Force two-norm initial, final = 0.0605458 2.12405e-12 Force max component initial, final = 0.0578805 6.96713e-13 Final line search alpha, max atom move = 1 6.96713e-13 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64656 | 0.64656 | 0.64656 | 0.0 | 85.76 Neigh | 0.0041442 | 0.0041442 | 0.0041442 | 0.0 | 0.55 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 2.14 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.08634 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 802101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802101 -409.79497 -409.79497 396.85395 -94.074659 42.759774 1241.8767 -409.79497 0 802200 -409.80125 -409.80125 2.3075641 -8.5763484 8.2488219 7.2502189 -409.80125 0 802300 -409.80127 -409.80127 -8.6999931 -7.5886192 -12.264981 -6.2463788 -409.80127 0 802400 -409.80127 -409.80127 -1.0562038 0.50681622 -2.4742263 -1.2012014 -409.80127 0 802500 -409.80127 -409.80127 0.0095647792 0.016793327 0.00025050298 0.011650508 -409.80127 0 802600 -409.80127 -409.80127 -0.00016626116 -0.00012362444 -0.00018947278 -0.00018568626 -409.80127 0 802700 -409.80127 -409.80127 1.8470712e-07 -4.8016314e-05 -1.8858746e-05 6.7429181e-05 -409.80127 0 802800 -409.80127 -409.80127 -4.1949517e-07 -3.6500003e-07 -4.3397065e-07 -4.5951483e-07 -409.80127 0 802900 -409.80127 -409.80127 1.9405553e-08 -1.0772845e-08 9.4369819e-08 -2.5380316e-08 -409.80127 0 802957 -409.80127 -409.80127 -4.7937027e-09 -1.1669543e-08 -8.4433294e-09 5.7317642e-09 -409.80127 0 Loop time of 1.28505 on 1 procs for 856 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 = -409.794972537 -409.801274309 -409.801274309 Force two-norm initial, final = 1.11886 1.35487e-11 Force max component initial, final = 1.0641 1.00041e-11 Final line search alpha, max atom move = 1 1.00041e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 85.24 Neigh | 0.079572 | 0.079572 | 0.079572 | 0.0 | 6.19 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.00 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.08327 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 112 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 : 802957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802957 -409.72359 -409.72359 319.06875 -140.87863 29.280747 1068.8041 -409.72359 0 803000 -409.7281 -409.7281 -7.8518738 30.559005 -7.8553069 -46.25932 -409.7281 0 803100 -409.72822 -409.72822 -0.49771111 -1.0552406 -8.560433 8.1225402 -409.72822 0 803200 -409.72823 -409.72823 -0.18151719 -0.11244672 -0.21091415 -0.2211907 -409.72823 0 803300 -409.72823 -409.72823 -0.025228242 -0.0060075145 -0.037093691 -0.032583519 -409.72823 0 803400 -409.72823 -409.72823 0.0036764296 0.0037888636 0.0041210582 0.003119367 -409.72823 0 803444 -409.72823 -409.72823 0.0004980093 0.00047183384 0.00053061753 0.00049157654 -409.72823 0 Loop time of 0.521636 on 1 procs for 487 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 = -409.723586864 -409.728225849 -409.728225849 Force two-norm initial, final = 0.967825 9.60846e-07 Force max component initial, final = 0.916116 4.54922e-07 Final line search alpha, max atom move = 1 4.54922e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 81.19 Neigh | 0.026159 | 0.026159 | 0.026159 | 0.0 | 5.01 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.30 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.08 Other | | 0.05421 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15700 Ave neighs/atom = 135.345 Neighbor list builds = 64 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 : 803444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803444 -409.66198 -409.66198 254.02031 -145.78608 19.997224 887.8498 -409.66198 0 803500 -409.66516 -409.66516 10.99536 13.821158 12.122671 7.0422515 -409.66516 0 803600 -409.66521 -409.66521 5.2503936 2.2750776 8.0048727 5.4712307 -409.66521 0 803700 -409.66521 -409.66521 1.0674075 2.1934397 1.807618 -0.79883507 -409.66521 0 803800 -409.66521 -409.66521 0.029123034 0.27688409 0.23062112 -0.42013611 -409.66521 0 803900 -409.66521 -409.66521 -0.0018507213 -0.0013930314 -0.00041437151 -0.0037447609 -409.66521 0 804000 -409.66521 -409.66521 -0.00048301849 -0.0016561974 -0.00077416658 0.00098130848 -409.66521 0 804100 -409.66521 -409.66521 -0.0002355968 -1.2754262e-05 -0.00048263432 -0.0002114018 -409.66521 0 804200 -409.66521 -409.66521 6.5686738e-08 1.2004751e-07 -1.9884846e-09 7.9001184e-08 -409.66521 0 804206 -409.66521 -409.66521 6.3125883e-08 3.7171925e-08 2.8001662e-08 1.2420406e-07 -409.66521 0 Loop time of 0.602863 on 1 procs for 762 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 = -409.661981069 -409.665211926 -409.665211926 Force two-norm initial, final = 0.807883 1.62812e-10 Force max component initial, final = 0.761225 1.0648e-10 Final line search alpha, max atom move = 1 1.0648e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49015 | 0.49015 | 0.49015 | 0.0 | 81.30 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 5.84 Comm | 0.020244 | 0.020244 | 0.020244 | 0.0 | 3.36 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.13 Other | | 0.05634 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 81 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 : 804206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804206 -409.61036 -409.61036 213.68561 -95.326089 19.929762 716.45316 -409.61036 0 804300 -409.6125 -409.6125 -7.1335219 -16.167636 3.1180903 -8.3510204 -409.6125 0 804400 -409.6125 -409.6125 -1.7853608 -0.45206262 -2.076768 -2.8272519 -409.6125 0 804500 -409.6125 -409.6125 -0.34009639 -0.49982566 -0.017195934 -0.50326758 -409.6125 0 804600 -409.6125 -409.6125 -1.1605098 -1.0232546 -1.1355454 -1.3227295 -409.6125 0 804700 -409.6125 -409.6125 0.13550152 0.16263187 0.17397198 0.069900705 -409.6125 0 804800 -409.6125 -409.6125 0.23440292 0.033396159 0.32504292 0.34476968 -409.6125 0 804900 -409.6125 -409.6125 0.033406612 0.080537979 0.011688057 0.0079938011 -409.6125 0 805000 -409.6125 -409.6125 0.00034670004 0.00050728765 0.00022262469 0.0003101878 -409.6125 0 805100 -409.6125 -409.6125 1.6588247e-07 -2.8269557e-06 4.1722365e-06 -8.4763342e-07 -409.6125 0 805200 -409.6125 -409.6125 2.198097e-09 4.6823324e-09 -2.1145516e-08 2.3057474e-08 -409.6125 0 805229 -409.6125 -409.6125 -1.2409254e-08 -1.6580306e-08 -1.2916331e-08 -7.7311258e-09 -409.6125 0 Loop time of 1.0684 on 1 procs for 1023 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 = -409.610357903 -409.612502717 -409.612502717 Force two-norm initial, final = 0.649945 2.04968e-11 Force max component initial, final = 0.614412 1.42229e-11 Final line search alpha, max atom move = 1 1.42229e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88833 | 0.88833 | 0.88833 | 0.0 | 83.15 Neigh | 0.01955 | 0.01955 | 0.01955 | 0.0 | 1.83 Comm | 0.041973 | 0.041973 | 0.041973 | 0.0 | 3.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.10 Other | | 0.1173 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15677 ave 15677 max 15677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15677 Ave neighs/atom = 135.147 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 : 805229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805229 -409.56964 -409.56964 179.13009 -29.564675 19.870151 547.08479 -409.56964 0 805300 -409.57092 -409.57092 2.6600505 -23.750166 9.7838633 21.946454 -409.57092 0 805400 -409.57093 -409.57093 0.44664897 -1.6557988 0.95742703 2.0383186 -409.57093 0 805500 -409.57093 -409.57093 -0.062502673 0.63868658 -0.36712196 -0.45907264 -409.57093 0 805600 -409.57093 -409.57093 -0.10904026 -0.098860677 -0.042225271 -0.18603484 -409.57093 0 805700 -409.57093 -409.57093 0.00061041601 0.00059343044 0.00012461669 0.0011132009 -409.57093 0 805800 -409.57093 -409.57093 1.7928838e-05 1.6854927e-05 2.2226824e-05 1.4704763e-05 -409.57093 0 805900 -409.57093 -409.57093 7.1888979e-08 9.1894417e-08 7.8431821e-08 4.5340699e-08 -409.57093 0 805967 -409.57093 -409.57093 -1.6950979e-09 4.54356e-09 1.0485499e-09 -1.0677404e-08 -409.57093 0 Loop time of 0.936852 on 1 procs for 738 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 = -409.569639908 -409.57092869 -409.57092869 Force two-norm initial, final = 0.493752 1.27349e-11 Force max component initial, final = 0.469258 9.15829e-12 Final line search alpha, max atom move = 1 9.15829e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80064 | 0.80064 | 0.80064 | 0.0 | 85.46 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 4.13 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.15 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.09 Other | | 0.07643 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 805967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805967 -409.54094 -409.54094 131.33211 8.6722361 13.167738 372.15637 -409.54094 0 806000 -409.54153 -409.54153 -3.3401177 -14.839096 3.9299288 0.88881367 -409.54153 0 806100 -409.54157 -409.54157 0.86856945 1.2379425 1.0629511 0.30481469 -409.54157 0 806200 -409.54157 -409.54157 0.44245767 0.48165295 0.20423432 0.64148572 -409.54157 0 806300 -409.54157 -409.54157 0.1727986 0.1750362 0.28637188 0.056987734 -409.54157 0 806400 -409.54157 -409.54157 -0.00057453269 -0.00064340712 -0.0047949703 0.0037147794 -409.54157 0 806439 -409.54157 -409.54157 0.0028909833 -0.0077021474 0.023355952 -0.0069808552 -409.54157 0 Loop time of 0.581792 on 1 procs for 472 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 = -409.540944547 -409.541566709 -409.541566709 Force two-norm initial, final = 0.336063 2.23973e-05 Force max component initial, final = 0.319268 2.00392e-05 Final line search alpha, max atom move = 1 2.00392e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47722 | 0.47722 | 0.47722 | 0.0 | 82.03 Neigh | 0.022427 | 0.022427 | 0.022427 | 0.0 | 3.85 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 2.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.06772 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 806439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806439 -409.52542 -409.52542 69.69708 14.33695 1.0968381 193.65745 -409.52542 0 806500 -409.5256 -409.5256 3.3693691 2.8580816 3.2967428 3.953283 -409.5256 0 806600 -409.5256 -409.5256 0.40934389 -0.78278551 0.5813384 1.4294788 -409.5256 0 806700 -409.5256 -409.5256 0.11963377 0.082271675 0.16521036 0.11141928 -409.5256 0 806800 -409.5256 -409.5256 0.011282157 0.0058410447 0.0098839918 0.018121436 -409.5256 0 806900 -409.5256 -409.5256 -0.00010369001 -0.00011523504 -0.00011812591 -7.7709088e-05 -409.5256 0 807000 -409.5256 -409.5256 -1.0043078e-07 -1.7350637e-07 -2.2930806e-07 1.0152209e-07 -409.5256 0 807026 -409.5256 -409.5256 -1.4347179e-09 -6.997493e-10 2.5407054e-10 -3.8584749e-09 -409.5256 0 Loop time of 0.961177 on 1 procs for 587 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 = -409.525421153 -409.525602149 -409.525602149 Force two-norm initial, final = 0.175729 6.76727e-12 Force max component initial, final = 0.166157 3.31057e-12 Final line search alpha, max atom move = 1 3.31057e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8699 | 0.8699 | 0.8699 | 0.0 | 90.50 Neigh | 0.011589 | 0.011589 | 0.011589 | 0.0 | 1.21 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 1.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.06316 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 807026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807026 -409.52397 -409.52397 6.8511801 13.154618 -11.77888 19.177803 -409.52397 0 807100 -409.52398 -409.52398 0.49156575 0.52809901 0.45982475 0.48677348 -409.52398 0 807200 -409.52398 -409.52398 0.31061794 -0.51618486 0.3612037 1.086835 -409.52398 0 807300 -409.52398 -409.52398 0.22894571 0.48690687 0.10786637 0.092063897 -409.52398 0 807400 -409.52398 -409.52398 -0.027614017 -0.026655219 -0.059520394 0.0033335601 -409.52398 0 807480 -409.52398 -409.52398 -0.0018165212 0.017342706 0.00013968665 -0.022931956 -409.52398 0 Loop time of 0.738233 on 1 procs for 454 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 = -409.523967726 -409.523978692 -409.523978692 Force two-norm initial, final = 0.0264402 2.48294e-05 Force max component initial, final = 0.0164556 1.96769e-05 Final line search alpha, max atom move = 1 1.96769e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64075 | 0.64075 | 0.64075 | 0.0 | 86.80 Neigh | 0.0024755 | 0.0024755 | 0.0024755 | 0.0 | 0.34 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 3.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.06659 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 807480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807480 -409.53658 -409.53658 -55.859478 9.3338985 -25.020875 -151.89146 -409.53658 0 807500 -409.53669 -409.53669 -3.7108815 -10.711821 -13.19891 12.778086 -409.53669 0 807600 -409.5367 -409.5367 -0.020739186 0.25831212 -0.29226301 -0.028266668 -409.5367 0 807700 -409.5367 -409.5367 -0.0070199347 0.099745132 -0.17490308 0.054098145 -409.5367 0 807800 -409.5367 -409.5367 0.0048154561 0.0044212818 0.0046147053 0.0054103813 -409.5367 0 807900 -409.5367 -409.5367 2.3896758e-07 1.6874255e-07 2.5891213e-07 2.8924806e-07 -409.5367 0 807954 -409.5367 -409.5367 -2.9554445e-08 -3.5627054e-08 -2.5478911e-08 -2.7557371e-08 -409.5367 0 Loop time of 0.689198 on 1 procs for 474 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 = -409.536582647 -409.536701215 -409.536701215 Force two-norm initial, final = 0.139655 6.00439e-11 Force max component initial, final = 0.130332 3.0568e-11 Final line search alpha, max atom move = 1 3.0568e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57829 | 0.57829 | 0.57829 | 0.0 | 83.91 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 2.82 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 3.68 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.06542 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 807954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807954 -409.56229 -409.56229 -119.126 4.4110847 -38.402958 -323.38613 -409.56229 0 808000 -409.56278 -409.56278 -7.5659889 -10.511282 -4.1683304 -8.0183542 -409.56278 0 808100 -409.56279 -409.56279 -0.95364527 -1.5423195 -1.1597289 -0.15888742 -409.56279 0 808200 -409.56279 -409.56279 -1.8799231 -1.8898304 -2.251279 -1.4986599 -409.56279 0 808300 -409.56279 -409.56279 -0.085812977 0.080298399 -0.13364437 -0.20409296 -409.56279 0 808400 -409.56279 -409.56279 -0.010389379 0.09159952 -0.062070017 -0.060697638 -409.56279 0 808500 -409.56279 -409.56279 -6.6919168e-05 -7.1609298e-05 -3.9848831e-05 -8.9299376e-05 -409.56279 0 808537 -409.56279 -409.56279 1.4898817e-05 8.3991736e-05 -4.4358595e-05 5.0633089e-06 -409.56279 0 Loop time of 0.994221 on 1 procs for 583 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 = -409.562294066 -409.562793253 -409.562793253 Force two-norm initial, final = 0.293744 1.02712e-07 Force max component initial, final = 0.277469 7.20561e-08 Final line search alpha, max atom move = 1 7.20561e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82416 | 0.82416 | 0.82416 | 0.0 | 82.90 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 2.94 Comm | 0.033397 | 0.033397 | 0.033397 | 0.0 | 3.36 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.016298 | 0.016298 | 0.016298 | 0.0 | 1.64 Other | | 0.09107 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 808537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808537 -409.59999 -409.59999 -172.76248 24.108726 -47.139436 -495.25673 -409.59999 0 808600 -409.6011 -409.6011 -3.2888647 8.0649214 -2.8778274 -15.053688 -409.6011 0 808700 -409.60112 -409.60112 5.0561574 9.1616812 1.9658764 4.0409145 -409.60112 0 808800 -409.60112 -409.60112 -0.58935939 -1.0099223 -1.0777392 0.31958325 -409.60112 0 808900 -409.60112 -409.60112 0.011563367 -0.025926197 -0.10440865 0.16502495 -409.60112 0 809000 -409.60112 -409.60112 0.00032252458 0.00032996969 0.0003540567 0.00028354736 -409.60112 0 809100 -409.60112 -409.60112 7.6099554e-07 7.136868e-08 4.6900568e-06 -2.4784388e-06 -409.60112 0 809192 -409.60112 -409.60112 -3.2675604e-08 -4.8587812e-08 -3.3896911e-08 -1.5542089e-08 -409.60112 0 Loop time of 0.90641 on 1 procs for 655 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 = -409.59999259 -409.601124605 -409.601124605 Force two-norm initial, final = 0.447905 5.91011e-11 Force max component initial, final = 0.424887 4.16752e-11 Final line search alpha, max atom move = 1 4.16752e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72967 | 0.72967 | 0.72967 | 0.0 | 80.50 Neigh | 0.069625 | 0.069625 | 0.069625 | 0.0 | 7.68 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 3.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07057 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 809192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809192 -409.64899 -409.64899 -213.54527 74.290475 -46.558579 -668.3677 -409.64899 0 809200 -409.65044 -409.65044 32.92869 110.22725 -26.425807 14.984624 -409.65044 0 809300 -409.65097 -409.65097 -12.929372 10.472458 -28.414444 -20.846131 -409.65097 0 809400 -409.65099 -409.65099 2.8743293 3.5777354 5.0756018 -0.030349398 -409.65099 0 809500 -409.65099 -409.65099 1.3637185 0.037711571 2.6299973 1.4234466 -409.65099 0 809600 -409.65099 -409.65099 -0.016294551 -0.044493961 0.13686919 -0.14125888 -409.65099 0 809700 -409.65099 -409.65099 -0.01095658 -0.0047411742 -0.021069988 -0.0070585787 -409.65099 0 809800 -409.65099 -409.65099 -4.2791585e-05 -0.00042627258 0.00088851284 -0.00059061502 -409.65099 0 809900 -409.65099 -409.65099 2.7001659e-08 -2.2042142e-06 -2.0965003e-06 4.3817195e-06 -409.65099 0 809974 -409.65099 -409.65099 -9.8171309e-09 -9.1929152e-09 -1.0975305e-08 -9.2831727e-09 -409.65099 0 Loop time of 1.27926 on 1 procs for 782 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 = -409.64899234 -409.650994543 -409.650994543 Force two-norm initial, final = 0.604139 1.69234e-11 Force max component initial, final = 0.573303 9.4126e-12 Final line search alpha, max atom move = 1 9.4126e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 85.24 Neigh | 0.060435 | 0.060435 | 0.060435 | 0.0 | 4.72 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 3.19 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.08648 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 100 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 : 809974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809974 -409.7091 -409.7091 -253.90541 121.1771 -40.385218 -842.5081 -409.7091 0 810000 -409.71194 -409.71194 -55.785853 -11.702349 -66.407857 -89.247352 -409.71194 0 810100 -409.71222 -409.71222 2.0297982 4.6569336 0.15408059 1.2783805 -409.71222 0 810200 -409.71222 -409.71222 -0.65157663 -1.6795878 -1.0046557 0.72951365 -409.71222 0 810300 -409.71222 -409.71222 0.47209958 0.53824268 1.4948416 -0.61678555 -409.71222 0 810400 -409.71222 -409.71222 0.19243077 -0.10311752 0.098897988 0.58151184 -409.71222 0 810500 -409.71222 -409.71222 0.001936946 0.0019061847 0.0025653308 0.0013393225 -409.71222 0 810600 -409.71222 -409.71222 7.8513845e-06 -1.5559272e-05 2.2538892e-05 1.6574533e-05 -409.71222 0 810700 -409.71222 -409.71222 5.5291224e-06 1.3015679e-05 1.5155044e-05 -1.1583356e-05 -409.71222 0 810753 -409.71222 -409.71222 1.7127572e-07 2.0599181e-07 1.266631e-07 1.8117224e-07 -409.71222 0 Loop time of 1.02781 on 1 procs for 779 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 = -409.709095514 -409.712222475 -409.712222475 Force two-norm initial, final = 0.761693 2.59403e-10 Force max component initial, final = 0.722521 1.76586e-10 Final line search alpha, max atom move = 1 1.76586e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78302 | 0.78302 | 0.78302 | 0.0 | 76.18 Neigh | 0.12258 | 0.12258 | 0.12258 | 0.0 | 11.93 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 3.73 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.08 Other | | 0.08284 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 810753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810753 -409.78061 -409.78061 -307.5231 126.16855 -38.563703 -1010.1742 -409.78061 0 810800 -409.78496 -409.78496 18.748434 88.938659 -32.378696 -0.31466066 -409.78496 0 810900 -409.78512 -409.78512 16.070931 21.434578 7.5910967 19.187117 -409.78512 0 811000 -409.78512 -409.78512 0.25419361 0.45615051 0.086529193 0.21990113 -409.78512 0 811100 -409.78512 -409.78512 0.11132092 0.24274989 0.030099598 0.061113261 -409.78512 0 811200 -409.78512 -409.78512 0.0022197414 0.0030634107 0.0019618614 0.0016339521 -409.78512 0 811300 -409.78512 -409.78512 6.4045602e-06 1.0877487e-05 2.9141578e-05 -2.0805385e-05 -409.78512 0 811400 -409.78512 -409.78512 1.8320355e-07 2.7153998e-07 2.4731473e-07 3.0755961e-08 -409.78512 0 811466 -409.78512 -409.78512 1.9762444e-09 -3.5120419e-09 -7.3070322e-10 1.0171478e-08 -409.78512 0 Loop time of 1.012 on 1 procs for 713 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 = -409.78061463 -409.785122005 -409.785122005 Force two-norm initial, final = 0.909984 1.24028e-11 Force max component initial, final = 0.866086 8.72175e-12 Final line search alpha, max atom move = 1 8.72175e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82227 | 0.82227 | 0.82227 | 0.0 | 81.25 Neigh | 0.036761 | 0.036761 | 0.036761 | 0.0 | 3.63 Comm | 0.027989 | 0.027989 | 0.027989 | 0.0 | 2.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.1241 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 811466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811466 -409.86431 -409.86431 -372.35109 85.193366 -44.51394 -1157.7327 -409.86431 0 811500 -409.87006 -409.87006 -14.318992 10.571299 8.5226153 -62.050891 -409.87006 0 811600 -409.87035 -409.87035 -0.6110539 2.9245951 0.87832042 -5.6360772 -409.87035 0 811700 -409.87035 -409.87035 -1.1064972 1.183914 0.096530215 -4.5999358 -409.87035 0 811800 -409.87035 -409.87035 0.09806944 0.070057348 -0.3026605 0.52681147 -409.87035 0 811900 -409.87035 -409.87035 -0.0092175259 0.028275974 -0.066247894 0.010319342 -409.87035 0 812000 -409.87035 -409.87035 -0.0033573006 -0.0020620012 -0.004333318 -0.0036765826 -409.87035 0 812100 -409.87035 -409.87035 -7.847557e-05 -0.00040018511 0.00038760294 -0.00022284454 -409.87035 0 812200 -409.87035 -409.87035 1.2878375e-07 -8.617874e-08 3.6612507e-07 1.0640492e-07 -409.87035 0 812273 -409.87035 -409.87035 -3.6307338e-09 -3.2176436e-11 -3.215214e-11 -1.0827873e-08 -409.87035 0 Loop time of 0.756541 on 1 procs for 807 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 = -409.864309931 -409.870352554 -409.870352554 Force two-norm initial, final = 1.03865 1.51545e-11 Force max component initial, final = 0.99229 9.28178e-12 Final line search alpha, max atom move = 1 9.28178e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59645 | 0.59645 | 0.59645 | 0.0 | 78.84 Neigh | 0.050611 | 0.050611 | 0.050611 | 0.0 | 6.69 Comm | 0.022375 | 0.022375 | 0.022375 | 0.0 | 2.96 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.08606 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 812273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812273 -409.96061 -409.96061 -422.00743 42.322168 -42.932869 -1265.4116 -409.96061 0 812300 -409.96755 -409.96755 16.365863 8.580659 21.198848 19.318082 -409.96755 0 812400 -409.96803 -409.96803 1.1612994 9.307889 -8.3249461 2.5009552 -409.96803 0 812500 -409.96804 -409.96804 1.4809156 8.4338137 -6.9119264 2.9208596 -409.96804 0 812600 -409.96804 -409.96804 0.91428516 -1.2126499 2.5498807 1.4056246 -409.96804 0 812700 -409.96804 -409.96804 -0.035252092 0.43646587 -0.25755098 -0.28467117 -409.96804 0 812800 -409.96804 -409.96804 0.00051765976 0.00031236909 0.00046758722 0.00077302297 -409.96804 0 812900 -409.96804 -409.96804 -1.7232152e-05 -3.0850496e-05 -1.8768749e-05 -2.077209e-06 -409.96804 0 812929 -409.96804 -409.96804 -1.1048302e-07 -6.7571498e-07 2.6811796e-06 -2.3369136e-06 -409.96804 0 Loop time of 1.0103 on 1 procs for 656 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 = -409.960608931 -409.968042378 -409.968042378 Force two-norm initial, final = 1.13451 3.72149e-09 Force max component initial, final = 1.08418 2.29633e-09 Final line search alpha, max atom move = 1 2.29633e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81771 | 0.81771 | 0.81771 | 0.0 | 80.94 Neigh | 0.048687 | 0.048687 | 0.048687 | 0.0 | 4.82 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 4.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.0984 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 108 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 : 812929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812929 -410.06802 -410.06802 -435.08034 26.341677 -16.409772 -1315.1729 -410.06802 0 813000 -410.07626 -410.07626 -10.859407 -0.64960915 -9.3996347 -22.528976 -410.07626 0 813100 -410.07632 -410.07632 -3.1277451 2.6029183 -6.6663493 -5.3198043 -410.07632 0 813200 -410.07632 -410.07632 -0.79148021 1.1638855 -2.1127871 -1.4255391 -410.07632 0 813300 -410.07633 -410.07633 -0.15886904 -0.70564124 0.25387373 -0.024839606 -410.07633 0 813400 -410.07633 -410.07633 -0.016091682 -0.037753163 -0.0015355738 -0.0089863075 -410.07633 0 813500 -410.07633 -410.07633 -0.0085602126 0.01894173 -0.042919238 -0.0017031296 -410.07633 0 813548 -410.07633 -410.07633 -0.0049998294 0.0037571703 -0.013480319 -0.0052763396 -410.07633 0 Loop time of 0.848524 on 1 procs for 619 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 = -410.068022823 -410.07632519 -410.07632519 Force two-norm initial, final = 1.18058 1.32416e-05 Force max component initial, final = 1.12636 1.15406e-05 Final line search alpha, max atom move = 1 1.15406e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73642 | 0.73642 | 0.73642 | 0.0 | 86.79 Neigh | 0.030698 | 0.030698 | 0.030698 | 0.0 | 3.62 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 1.95 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.06412 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 813548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813548 -410.18221 -410.18221 -412.67371 22.134836 35.29295 -1295.4489 -410.18221 0 813600 -410.19031 -410.19031 -50.074452 -116.7109 1.8188534 -35.331312 -410.19031 0 813700 -410.1906 -410.1906 -12.215865 -8.3923765 -7.655393 -20.599827 -410.1906 0 813800 -410.1906 -410.1906 -0.69807612 -2.0259243 0.50102516 -0.56932921 -410.1906 0 813900 -410.1906 -410.1906 -0.10266943 0.53706067 -0.24790841 -0.59716055 -410.1906 0 814000 -410.1906 -410.1906 0.0041201562 -0.01948645 0.073441826 -0.041594908 -410.1906 0 814100 -410.1906 -410.1906 -8.1450048e-05 -0.00067337063 -0.00012227046 0.00055129095 -410.1906 0 814200 -410.1906 -410.1906 6.296035e-05 0.00050536288 -5.1957753e-05 -0.00026452407 -410.1906 0 814281 -410.1906 -410.1906 -2.4077912e-07 3.8154336e-06 -1.2859211e-05 8.3214401e-06 -410.1906 0 Loop time of 0.595094 on 1 procs for 733 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 = -410.182207292 -410.190604437 -410.190604437 Force two-norm initial, final = 1.1663 1.46355e-08 Force max component initial, final = 1.10903 1.10045e-08 Final line search alpha, max atom move = 1 1.10045e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47759 | 0.47759 | 0.47759 | 0.0 | 80.25 Neigh | 0.043369 | 0.043369 | 0.043369 | 0.0 | 7.29 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.36 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.12 Other | | 0.05327 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 814281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814281 -410.29635 -410.29635 -367.15427 2.588953 100.90959 -1204.9614 -410.29635 0 814300 -410.30312 -410.30312 -182.65965 -270.78332 -184.33815 -92.857491 -410.30312 0 814400 -410.30398 -410.30398 3.2092866 16.755736 -6.6258923 -0.50198342 -410.30398 0 814500 -410.304 -410.304 -5.7487136 8.324253 -16.584274 -8.9861196 -410.304 0 814600 -410.304 -410.304 -1.3589171 -3.9316874 -0.96992676 0.82486295 -410.304 0 814700 -410.304 -410.304 -0.38527317 -0.12577061 0.24812873 -1.2781776 -410.304 0 814800 -410.304 -410.304 -0.070105503 0.0058266728 -0.30909575 0.092952566 -410.304 0 814900 -410.304 -410.304 -0.10245008 -0.40810086 0.055773478 0.044977153 -410.304 0 815000 -410.304 -410.304 -0.18453102 -0.22212625 -0.16133237 -0.17013443 -410.304 0 815100 -410.304 -410.304 0.00018598296 0.00019876095 0.00017950584 0.00017968208 -410.304 0 815200 -410.304 -410.304 4.8510562e-08 1.5332269e-07 -2.2511271e-07 2.1732171e-07 -410.304 0 815300 -410.304 -410.304 9.5197341e-08 6.8259908e-08 1.2385727e-07 9.3474845e-08 -410.304 0 815346 -410.304 -410.304 1.1618985e-08 9.8039968e-09 8.8759197e-09 1.617704e-08 -410.304 0 Loop time of 1.01375 on 1 procs for 1065 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 = -410.296346807 -410.304002776 -410.304002776 Force two-norm initial, final = 1.09155 1.92889e-11 Force max component initial, final = 1.03119 1.38477e-11 Final line search alpha, max atom move = 1 1.38477e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84507 | 0.84507 | 0.84507 | 0.0 | 83.36 Neigh | 0.048566 | 0.048566 | 0.048566 | 0.0 | 4.79 Comm | 0.028263 | 0.028263 | 0.028263 | 0.0 | 2.79 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.10 Other | | 0.09063 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 112 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 : 815346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815346 -410.40222 -410.40222 -308.39369 -44.702045 169.21768 -1049.6967 -410.40222 0 815400 -410.40824 -410.40824 -54.480791 -65.338628 -52.037874 -46.065871 -410.40824 0 815500 -410.40839 -410.40839 3.496882 2.3865109 1.8000313 6.3041037 -410.40839 0 815600 -410.40839 -410.40839 -0.58749224 -3.5974806 2.6056824 -0.77067852 -410.40839 0 815700 -410.40839 -410.40839 -0.025072722 -0.026482528 -0.027180972 -0.021554667 -410.40839 0 815756 -410.40839 -410.40839 0.01628414 0.022328895 0.01847668 0.0080468431 -410.40839 0 Loop time of 0.481254 on 1 procs for 410 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 = -410.40221662 -410.40839077 -410.40839077 Force two-norm initial, final = 0.963466 2.61367e-05 Force max component initial, final = 0.898046 1.90959e-05 Final line search alpha, max atom move = 1 1.90959e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30072 | 0.30072 | 0.30072 | 0.0 | 62.49 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 22.40 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 5.39 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.04626 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 815756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815756 -410.49146 -410.49146 -241.59602 -116.57527 232.96424 -841.17704 -410.49146 0 815800 -410.49556 -410.49556 0.2021154 1.8146621 4.7492207 -5.9575366 -410.49556 0 815900 -410.49569 -410.49569 -2.7540014 -4.4779383 -2.4273551 -1.3567108 -410.49569 0 816000 -410.49569 -410.49569 -1.3895574 -2.0778909 -0.43927736 -1.6515041 -410.49569 0 816100 -410.49569 -410.49569 -1.6881726 -0.65878359 -1.4329485 -2.9727858 -410.49569 0 816200 -410.49569 -410.49569 0.018190475 -0.16484653 0.025794837 0.19362312 -410.49569 0 816300 -410.49569 -410.49569 -0.00026585156 -0.00079709931 0.0013931864 -0.0013936418 -410.49569 0 816400 -410.49569 -410.49569 -4.2435719e-07 -1.9370335e-05 1.0955885e-05 7.1413785e-06 -410.49569 0 816428 -410.49569 -410.49569 -2.9081533e-06 -4.1775107e-06 4.3225147e-06 -8.8694638e-06 -410.49569 0 Loop time of 0.566769 on 1 procs for 672 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 = -410.491463652 -410.495692765 -410.495692765 Force two-norm initial, final = 0.797667 9.58107e-09 Force max component initial, final = 0.719477 7.58807e-09 Final line search alpha, max atom move = 1 7.58807e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46809 | 0.46809 | 0.46809 | 0.0 | 82.59 Neigh | 0.024907 | 0.024907 | 0.024907 | 0.0 | 4.39 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.30 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.05423 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 816428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816428 -410.55718 -410.55718 -169.27842 -200.29946 288.40026 -595.93606 -410.55718 0 816500 -410.55943 -410.55943 6.9622029 9.051037 3.92424 7.9113317 -410.55943 0 816600 -410.55945 -410.55945 -0.43193571 0.0035568022 -0.83674134 -0.4626226 -410.55945 0 816700 -410.55945 -410.55945 -1.4640343 -2.9202224 -0.35379298 -1.1180874 -410.55945 0 816800 -410.55945 -410.55945 0.012339993 -0.077024291 -3.1173515e-06 0.11404739 -410.55945 0 816900 -410.55945 -410.55945 -0.0034599173 0.0095011331 -0.0017859453 -0.01809494 -410.55945 0 817000 -410.55945 -410.55945 -0.0021131369 -0.0026457395 -0.0021255802 -0.001568091 -410.55945 0 817100 -410.55945 -410.55945 -8.8228833e-06 -1.1522794e-05 -1.0025176e-05 -4.9206796e-06 -410.55945 0 817181 -410.55945 -410.55945 4.1655326e-09 1.3982849e-06 -4.4414785e-07 -9.4164046e-07 -410.55945 0 Loop time of 0.919786 on 1 procs for 753 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 = -410.557178035 -410.559454987 -410.559454987 Force two-norm initial, final = 0.622148 1.50543e-09 Force max component initial, final = 0.509623 1.19571e-09 Final line search alpha, max atom move = 1 1.19571e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78474 | 0.78474 | 0.78474 | 0.0 | 85.32 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.35 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 3.65 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.08 Other | | 0.06978 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 817181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817181 -410.59551 -410.59551 -95.049558 -280.78795 332.33859 -336.69931 -410.59551 0 817200 -410.59623 -410.59623 54.011802 135.54254 -11.358278 37.851145 -410.59623 0 817300 -410.59633 -410.59633 -5.6635779 -4.6023451 -4.8658281 -7.5225605 -410.59633 0 817400 -410.59634 -410.59634 -3.7747196 -2.3290206 -4.6868397 -4.3082986 -410.59634 0 817500 -410.59634 -410.59634 -3.1332127 -1.9264066 -4.2240949 -3.2491365 -410.59634 0 817600 -410.59634 -410.59634 -1.3643083 -3.5920295 -1.081932 0.58103659 -410.59634 0 817700 -410.59634 -410.59634 -1.2204232 -0.26690209 -2.7965934 -0.59777419 -410.59634 0 817800 -410.59634 -410.59634 -0.055765183 -0.20020928 0.0067169876 0.026196744 -410.59634 0 817900 -410.59634 -410.59634 -0.042960616 -0.041220731 -0.032583016 -0.055078101 -410.59634 0 817982 -410.59634 -410.59634 0.000176502 0.00054815396 0.00050850474 -0.0005271527 -410.59634 0 Loop time of 0.628608 on 1 procs for 801 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 = -410.595514606 -410.596341954 -410.596341954 Force two-norm initial, final = 0.483898 7.89817e-07 Force max component initial, final = 0.287897 4.68761e-07 Final line search alpha, max atom move = 1 4.68761e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 83.73 Neigh | 0.021133 | 0.021133 | 0.021133 | 0.0 | 3.36 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.13 Other | | 0.05999 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 817982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817982 -410.60674 -410.60674 -26.564872 -346.01818 360.79636 -94.472798 -410.60674 0 818000 -410.6069 -410.6069 -1.0419436 -7.3693713 4.6513551 -0.40781456 -410.6069 0 818100 -410.60691 -410.60691 0.32507306 -0.36580103 1.1761946 0.16482565 -410.60691 0 818200 -410.60691 -410.60691 0.50994476 -0.86992565 1.5805619 0.81919808 -410.60691 0 818300 -410.60691 -410.60691 0.3438246 0.60309395 -0.020435121 0.44881498 -410.60691 0 818400 -410.60691 -410.60691 -0.0029748599 -0.0050332671 0.0034243063 -0.007315619 -410.60691 0 818500 -410.60691 -410.60691 -0.00096752987 -0.0038477795 0.0012600105 -0.00031482065 -410.60691 0 818599 -410.60691 -410.60691 6.0112321e-07 -4.9777209e-06 1.8886799e-05 -1.2105709e-05 -410.60691 0 Loop time of 0.677989 on 1 procs for 617 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 = -410.60674111 -410.606912525 -410.606912525 Force two-norm initial, final = 0.436615 2.21355e-08 Force max component initial, final = 0.30848 1.61427e-08 Final line search alpha, max atom move = 1 1.61427e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56587 | 0.56587 | 0.56587 | 0.0 | 83.46 Neigh | 0.0057099 | 0.0057099 | 0.0057099 | 0.0 | 0.84 Comm | 0.030498 | 0.030498 | 0.030498 | 0.0 | 4.50 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.09 Other | | 0.0752 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 818599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818599 -410.59499 -410.59499 27.316222 -388.10966 370.0171 100.04123 -410.59499 0 818600 -410.5951 -410.5951 -69.884625 -55.164792 -61.523419 -92.965663 -410.5951 0 818700 -410.59517 -410.59517 1.3724555 1.2457913 0.2755218 2.5960535 -410.59517 0 818800 -410.59517 -410.59517 1.638535 0.76057604 1.3084892 2.8465398 -410.59517 0 818900 -410.59518 -410.59518 0.97425887 1.9584216 1.3300816 -0.3657266 -410.59518 0 819000 -410.59518 -410.59518 -1.036876 -1.6385499 -1.5157989 0.043720865 -410.59518 0 819100 -410.59518 -410.59518 -0.21974551 -0.26855951 -0.13258985 -0.25808715 -410.59518 0 819200 -410.59518 -410.59518 -0.01424054 -0.0096503579 -0.008191929 -0.024879334 -410.59518 0 819300 -410.59518 -410.59518 -0.00078423187 0.00032380999 -0.00069258905 -0.0019839165 -410.59518 0 819400 -410.59518 -410.59518 -4.2930084e-07 -2.7954077e-07 -8.2588184e-07 -1.8247992e-07 -410.59518 0 819500 -410.59518 -410.59518 5.3125067e-09 4.7057626e-09 1.9794986e-09 9.2522588e-09 -410.59518 0 819512 -410.59518 -410.59518 1.5615335e-08 1.1264744e-09 2.644074e-08 1.9278791e-08 -410.59518 0 Loop time of 1.01951 on 1 procs for 913 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 = -410.594992679 -410.595175619 -410.595175619 Force two-norm initial, final = 0.467968 2.93046e-11 Force max component initial, final = 0.331826 2.25999e-11 Final line search alpha, max atom move = 1 2.25999e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87835 | 0.87835 | 0.87835 | 0.0 | 86.15 Neigh | 0.0054483 | 0.0054483 | 0.0054483 | 0.0 | 0.53 Comm | 0.044104 | 0.044104 | 0.044104 | 0.0 | 4.33 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.09044 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 819512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819512 -410.56674 -410.56674 63.934494 -400.27547 358.59371 233.48525 -410.56674 0 819600 -410.56721 -410.56721 -3.8939486 -5.8755789 -8.1609319 2.3546649 -410.56721 0 819700 -410.56721 -410.56721 -0.17891234 -0.16832373 -0.15030055 -0.21811275 -410.56721 0 819800 -410.56721 -410.56721 -0.00047048606 -0.00037350436 -0.00046959825 -0.00056835556 -410.56721 0 819833 -410.56721 -410.56721 8.1974605e-05 0.0011977275 0.0005233815 -0.0014751852 -410.56721 0 Loop time of 0.289383 on 1 procs for 321 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 = -410.566735445 -410.567211373 -410.567211373 Force two-norm initial, final = 0.507919 1.69099e-06 Force max component initial, final = 0.342234 1.26118e-06 Final line search alpha, max atom move = 1 1.26118e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23097 | 0.23097 | 0.23097 | 0.0 | 79.81 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 3.99 Comm | 0.0087788 | 0.0087788 | 0.0087788 | 0.0 | 3.03 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.11 Other | | 0.03771 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 819833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819833 -410.52903 -410.52903 89.052338 -374.02859 328.473 312.7126 -410.52903 0 819900 -410.52975 -410.52975 -8.6237765 -5.1020466 -6.9282704 -13.841012 -410.52975 0 820000 -410.52976 -410.52976 0.53620982 -1.4527787 -1.1550032 4.2164114 -410.52976 0 820100 -410.52976 -410.52976 -0.29328145 -0.15070746 -0.42637773 -0.30275916 -410.52976 0 820200 -410.52976 -410.52976 2.6547842e-08 -8.4499213e-05 -0.00013546338 0.00022004224 -410.52976 0 820300 -410.52976 -410.52976 7.0076849e-08 5.7780968e-08 9.4395028e-08 5.8054551e-08 -410.52976 0 820400 -410.52976 -410.52976 1.8134669e-09 2.2530611e-09 1.7503323e-09 1.4370073e-09 -410.52976 0 820401 -410.52976 -410.52976 -9.1237255e-10 -7.2760073e-09 4.2933112e-09 2.4557853e-10 -410.52976 0 Loop time of 0.470621 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 = -410.529026918 -410.529757445 -410.529757445 Force two-norm initial, final = 0.514583 7.81257e-12 Force max component initial, final = 0.319808 6.22359e-12 Final line search alpha, max atom move = 1 6.22359e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39095 | 0.39095 | 0.39095 | 0.0 | 83.07 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 3.96 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04515 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 40 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 : 820401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820401 -410.48834 -410.48834 115.12278 -290.99165 284.86246 351.49755 -410.48834 0 820500 -410.48916 -410.48916 -0.78438968 -4.8056242 -1.5479868 4.0004419 -410.48916 0 820600 -410.48916 -410.48916 -0.30787658 -0.25376699 -0.2846763 -0.38518646 -410.48916 0 820700 -410.48916 -410.48916 0.00065069567 0.0031776361 0.0046284781 -0.0058540272 -410.48916 0 820800 -410.48916 -410.48916 1.7761305e-06 0.00025431556 -0.0002611834 1.2196227e-05 -410.48916 0 820821 -410.48916 -410.48916 -4.8164172e-09 2.4873514e-07 8.700865e-08 -3.5019304e-07 -410.48916 0 Loop time of 0.469403 on 1 procs for 420 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 = -410.48833664 -410.489159126 -410.489159126 Force two-norm initial, final = 0.475222 2.0766e-09 Force max component initial, final = 0.300562 4.33189e-10 Final line search alpha, max atom move = 1 4.33189e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41085 | 0.41085 | 0.41085 | 0.0 | 87.53 Neigh | 0.013838 | 0.013838 | 0.013838 | 0.0 | 2.95 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 2.41 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.09 Other | | 0.03289 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 820821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820821 -410.44982 -410.44982 145.94491 -153.54041 233.18592 358.18921 -410.44982 0 820900 -410.45057 -410.45057 3.7834803 -3.1247571 10.74402 3.7311778 -410.45057 0 821000 -410.45058 -410.45058 4.4638281 7.0648265 5.8039657 0.52269207 -410.45058 0 821100 -410.45058 -410.45058 2.1615159 1.1868101 4.4128306 0.88490709 -410.45058 0 821200 -410.45058 -410.45058 -1.504825 -2.0581755 -0.19936342 -2.2569361 -410.45058 0 821300 -410.45058 -410.45058 1.0983711 1.2537938 0.83871379 1.2026059 -410.45058 0 821400 -410.45058 -410.45058 0.1221335 -0.20926204 0.63762126 -0.061958722 -410.45058 0 821500 -410.45058 -410.45058 0.097405082 0.29701938 0.31471845 -0.31952259 -410.45058 0 821600 -410.45058 -410.45058 0.012909813 0.0092312271 0.047042688 -0.017544475 -410.45058 0 821662 -410.45058 -410.45058 -0.0028309643 -0.0026821631 -0.0032290247 -0.0025817053 -410.45058 0 Loop time of 0.670542 on 1 procs for 841 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 = -410.449821792 -410.45057993 -410.45057993 Force two-norm initial, final = 0.405004 4.22094e-06 Force max component initial, final = 0.30631 2.7614e-06 Final line search alpha, max atom move = 1 2.7614e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.569 | 0.569 | 0.569 | 0.0 | 84.86 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 2.04 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 3.18 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.14 Other | | 0.06547 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 821662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821662 -410.41731 -410.41731 165.59334 -9.5598079 175.62489 330.71494 -410.41731 0 821700 -410.41787 -410.41787 -5.3659569 -5.1584295 -5.361818 -5.5776233 -410.41787 0 821800 -410.41789 -410.41789 -3.2633916 -6.4088979 -4.2557308 0.87445382 -410.41789 0 821900 -410.41789 -410.41789 -0.9025579 -2.695124 1.2280378 -1.2405875 -410.41789 0 822000 -410.41789 -410.41789 -0.3527588 -0.57128458 0.020431669 -0.50742348 -410.41789 0 822100 -410.41789 -410.41789 -0.19556723 -0.18839967 -0.22104411 -0.17725792 -410.41789 0 822200 -410.41789 -410.41789 2.2675714e-05 -0.00015357994 0.0001057167 0.00011589038 -410.41789 0 822300 -410.41789 -410.41789 0.00017238499 0.00017212983 0.0001954442 0.00014958094 -410.41789 0 822400 -410.41789 -410.41789 8.522703e-07 9.1150565e-07 8.4509905e-07 8.002062e-07 -410.41789 0 822432 -410.41789 -410.41789 -7.1735251e-08 -7.6711867e-08 -4.9705069e-08 -8.8788817e-08 -410.41789 0 Loop time of 0.637881 on 1 procs for 770 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 = -410.417313112 -410.417888594 -410.417888594 Force two-norm initial, final = 0.33517 1.45352e-10 Force max component initial, final = 0.282845 7.59361e-11 Final line search alpha, max atom move = 1 7.59361e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52365 | 0.52365 | 0.52365 | 0.0 | 82.09 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.49 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 3.06 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.07795 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 822432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822432 -410.39376 -410.39376 149.71769 75.546584 111.47512 262.13137 -410.39376 0 822500 -410.39408 -410.39408 -9.4015765 -3.6804128 -20.513597 -4.0107197 -410.39408 0 822600 -410.39408 -410.39408 1.0137607 0.77227701 1.088998 1.180007 -410.39408 0 822700 -410.39408 -410.39408 0.88576601 0.25590874 1.2773956 1.1239937 -410.39408 0 822800 -410.39408 -410.39408 1.480935 2.8017696 0.97784328 0.66319206 -410.39408 0 822900 -410.39408 -410.39408 -0.08901009 -0.072417461 -0.112204 -0.082408809 -410.39408 0 823000 -410.39408 -410.39408 -0.00010122654 -0.00023005662 -0.0001690299 9.5406884e-05 -410.39408 0 823100 -410.39408 -410.39408 -1.4704982e-06 -2.9466252e-06 -1.6278901e-06 1.6302072e-07 -410.39408 0 823200 -410.39408 -410.39408 4.7803375e-08 2.9708215e-07 -1.6092896e-07 7.2569297e-09 -410.39408 0 823245 -410.39408 -410.39408 4.0747772e-09 1.3977165e-08 1.4352217e-08 -1.610505e-08 -410.39408 0 Loop time of 0.99936 on 1 procs for 813 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 = -410.393763454 -410.394083467 -410.394083467 Force two-norm initial, final = 0.261811 2.25077e-11 Force max component initial, final = 0.224217 1.37758e-11 Final line search alpha, max atom move = 1 1.37758e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88784 | 0.88784 | 0.88784 | 0.0 | 88.84 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 2.57 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 2.10 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.09 Other | | 0.06377 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 823245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823245 -410.38142 -410.38142 87.614754 69.119056 40.215043 153.51016 -410.38142 0 823300 -410.38151 -410.38151 0.72599741 1.425678 2.4858599 -1.7335457 -410.38151 0 823400 -410.38151 -410.38151 0.007508342 -0.015809998 -0.036349815 0.074684839 -410.38151 0 823500 -410.38151 -410.38151 -9.841675e-05 0.0030469898 -0.004860354 0.001518114 -410.38151 0 823590 -410.38151 -410.38151 -5.3775704e-05 0.00019832373 5.4903372e-05 -0.00041455422 -410.38151 0 Loop time of 0.318731 on 1 procs for 345 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 = -410.381422929 -410.38151082 -410.38151082 Force two-norm initial, final = 0.151867 3.98453e-07 Force max component initial, final = 0.131321 3.54635e-07 Final line search alpha, max atom move = 1 3.54635e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26705 | 0.26705 | 0.26705 | 0.0 | 83.79 Neigh | 0.0074532 | 0.0074532 | 0.0074532 | 0.0 | 2.34 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 3.28 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.13 Other | | 0.0333 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 823590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823590 -410.38111 -410.38111 -3.0312844 5.6053208 -34.511046 19.811872 -410.38111 0 823600 -410.38112 -410.38112 -3.0643483 2.1229608 -21.699868 10.383862 -410.38112 0 823700 -410.38113 -410.38113 -0.11997575 0.5796757 -1.5552758 0.61567287 -410.38113 0 823800 -410.38113 -410.38113 0.0090791656 0.62122361 0.46247756 -1.0564637 -410.38113 0 823900 -410.38113 -410.38113 0.33035144 -0.047515128 0.84199725 0.19657218 -410.38113 0 824000 -410.38113 -410.38113 -0.0091811153 -0.0144145 -0.0019992708 -0.011129575 -410.38113 0 824100 -410.38113 -410.38113 -9.4709007e-07 4.7653123e-06 7.0873051e-06 -1.4693888e-05 -410.38113 0 824200 -410.38113 -410.38113 -6.3120223e-07 -8.7258016e-07 -5.9116414e-07 -4.2986239e-07 -410.38113 0 824269 -410.38113 -410.38113 -4.8447709e-08 -5.416884e-08 -5.6647311e-08 -3.4526978e-08 -410.38113 0 Loop time of 0.59912 on 1 procs for 679 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 = -410.38111086 -410.381126031 -410.381126031 Force two-norm initial, final = 0.0388411 7.33445e-11 Force max component initial, final = 0.0295247 4.84635e-11 Final line search alpha, max atom move = 1 4.84635e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52435 | 0.52435 | 0.52435 | 0.0 | 87.52 Neigh | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.24 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.05527 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 824269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824269 -410.39171 -410.39171 -88.589829 -39.036201 -106.16966 -120.56363 -410.39171 0 824300 -410.39186 -410.39186 18.344942 21.809888 8.7762631 24.448674 -410.39186 0 824400 -410.39187 -410.39187 2.2437518 4.493408 1.552529 0.68531829 -410.39187 0 824500 -410.39187 -410.39187 0.78587599 1.4918259 1.2942285 -0.42842641 -410.39187 0 824600 -410.39187 -410.39187 0.61978921 1.1792032 0.18051058 0.49965387 -410.39187 0 824700 -410.39187 -410.39187 0.17665147 0.2411939 0.017185999 0.27157452 -410.39187 0 824800 -410.39187 -410.39187 -0.001713696 0.00061735887 -0.0038307069 -0.0019277398 -410.39187 0 824900 -410.39187 -410.39187 4.0593386e-05 0.00011275267 2.1205728e-06 6.9069183e-06 -410.39187 0 825000 -410.39187 -410.39187 -8.2058633e-07 -6.1018557e-07 -1.0868208e-06 -7.6475259e-07 -410.39187 0 825063 -410.39187 -410.39187 7.3940592e-09 2.1561187e-08 7.4132426e-09 -6.7922522e-09 -410.39187 0 Loop time of 0.888366 on 1 procs for 794 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391713185 -410.391867811 -410.391867811 Force two-norm initial, final = 0.151654 2.57883e-11 Force max component initial, final = 0.103144 1.84448e-11 Final line search alpha, max atom move = 1 1.84448e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72026 | 0.72026 | 0.72026 | 0.0 | 81.08 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 2.44 Comm | 0.045773 | 0.045773 | 0.045773 | 0.0 | 5.15 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.09964 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 825063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825063 -410.41117 -410.41117 -145.02996 -9.3696217 -170.8521 -254.86815 -410.41117 0 825100 -410.41159 -410.41159 -17.163774 -25.677793 -15.922682 -9.8908476 -410.41159 0 825200 -410.41161 -410.41161 3.7716277 0.86013632 7.7912935 2.6634531 -410.41161 0 825300 -410.41161 -410.41161 3.3461918 -0.36265387 3.4620579 6.9391713 -410.41161 0 825400 -410.41161 -410.41161 2.004272 1.0813214 0.30296839 4.6285261 -410.41161 0 825500 -410.41161 -410.41161 1.019551 0.64965074 2.4794483 -0.070446106 -410.41161 0 825600 -410.41161 -410.41161 0.29536386 0.3843929 -0.12379071 0.62548938 -410.41161 0 825700 -410.41161 -410.41161 0.029036543 0.053377554 0.046603509 -0.012871434 -410.41161 0 825800 -410.41161 -410.41161 4.3246629e-05 0.0010335939 -0.0017639291 0.00086007505 -410.41161 0 825887 -410.41161 -410.41161 -5.4278701e-08 -8.6910022e-08 -1.064908e-07 3.056472e-08 -410.41161 0 Loop time of 0.939674 on 1 procs for 824 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 = -410.411168326 -410.411613394 -410.411613394 Force two-norm initial, final = 0.27654 1.31635e-10 Force max component initial, final = 0.218028 9.10904e-11 Final line search alpha, max atom move = 1 9.10904e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81669 | 0.81669 | 0.81669 | 0.0 | 86.91 Neigh | 0.012648 | 0.012648 | 0.012648 | 0.0 | 1.35 Comm | 0.022604 | 0.022604 | 0.022604 | 0.0 | 2.41 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.08671 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 825887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825887 -410.43754 -410.43754 -173.55658 82.372355 -229.60908 -373.43301 -410.43754 0 825900 -410.43821 -410.43821 2.0674372 32.698254 5.2227433 -31.718686 -410.43821 0 826000 -410.43834 -410.43834 -2.9024417 1.4034379 11.859385 -21.970148 -410.43834 0 826100 -410.43834 -410.43834 -0.4848439 -1.3671853 0.98618397 -1.0735303 -410.43834 0 826200 -410.43834 -410.43834 0.050780312 -0.75306193 -0.39435144 1.2997543 -410.43834 0 826300 -410.43834 -410.43834 -0.036629433 -0.075343218 -0.026723246 -0.007821836 -410.43834 0 826400 -410.43834 -410.43834 -3.4104892e-05 -5.8009035e-05 -1.723547e-05 -2.7070172e-05 -410.43834 0 826500 -410.43834 -410.43834 -2.0154706e-07 9.2734445e-06 -5.563523e-06 -4.3145626e-06 -410.43834 0 826600 -410.43834 -410.43834 6.6025521e-10 1.8761954e-08 -8.3373597e-09 -8.4438285e-09 -410.43834 0 826634 -410.43834 -410.43834 -2.2473615e-09 -2.7046925e-09 -1.7970324e-09 -2.2403596e-09 -410.43834 0 Loop time of 0.780003 on 1 procs for 747 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 = -410.437544309 -410.43834131 -410.43834131 Force two-norm initial, final = 0.396902 6.90195e-12 Force max component initial, final = 0.319418 2.31291e-12 Final line search alpha, max atom move = 1 2.31291e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60694 | 0.60694 | 0.60694 | 0.0 | 77.81 Neigh | 0.062295 | 0.062295 | 0.062295 | 0.0 | 7.99 Comm | 0.036016 | 0.036016 | 0.036016 | 0.0 | 4.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.07374 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 826634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826634 -410.46869 -410.46869 -183.07926 188.94775 -283.85414 -454.33139 -410.46869 0 826700 -410.46973 -410.46973 10.115995 -1.4747758 19.701085 12.121677 -410.46973 0 826800 -410.46977 -410.46977 0.22208907 -0.99914314 -0.085575847 1.7509862 -410.46977 0 826900 -410.46977 -410.46977 -0.56746526 -0.33638853 -0.56501659 -0.80099065 -410.46977 0 827000 -410.46978 -410.46978 -0.076040998 -0.13397019 0.098008968 -0.19216177 -410.46978 0 827100 -410.46978 -410.46978 -0.0003692856 0.0020146917 -0.0033078294 0.00018528089 -410.46978 0 827200 -410.46978 -410.46978 -0.00073087672 -0.00035843215 -0.0010403977 -0.00079380034 -410.46978 0 827300 -410.46978 -410.46978 -4.0041472e-06 -3.5411225e-06 -5.2596864e-06 -3.2116327e-06 -410.46978 0 827394 -410.46978 -410.46978 2.5113802e-08 1.1490974e-08 3.6803005e-08 2.7047427e-08 -410.46978 0 Loop time of 1.01642 on 1 procs for 760 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 = -410.468692711 -410.469775018 -410.469775018 Force two-norm initial, final = 0.500792 8.82193e-11 Force max component initial, final = 0.388559 3.14738e-11 Final line search alpha, max atom move = 1 3.14738e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8556 | 0.8556 | 0.8556 | 0.0 | 84.18 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 3.29 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 4.67 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.09 Other | | 0.0788 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 80 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 : 827394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827394 -410.501 -410.501 -174.00743 275.22102 -331.71303 -465.53029 -410.501 0 827400 -410.50172 -410.50172 137.34252 161.91929 202.24687 47.861386 -410.50172 0 827500 -410.50211 -410.50211 1.7041672 4.6579879 0.52374035 -0.069226637 -410.50211 0 827600 -410.50212 -410.50212 0.32861446 0.33443974 0.61521436 0.036189284 -410.50212 0 827700 -410.50212 -410.50212 0.20125871 0.33505086 -0.023268898 0.29199416 -410.50212 0 827800 -410.50212 -410.50212 -0.051541824 -0.047185485 -0.058201507 -0.049238482 -410.50212 0 827900 -410.50212 -410.50212 -3.5427793e-05 -6.372149e-05 -1.7403722e-05 -2.5158165e-05 -410.50212 0 828000 -410.50212 -410.50212 8.4576207e-08 9.986985e-08 1.040234e-07 4.9835371e-08 -410.50212 0 828100 -410.50212 -410.50212 -2.5448684e-10 4.9884014e-09 -4.8568098e-09 -8.9505203e-10 -410.50212 0 828110 -410.50212 -410.50212 6.9582501e-09 7.7082327e-09 4.4091276e-09 8.7573899e-09 -410.50212 0 Loop time of 0.986628 on 1 procs for 716 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500999692 -410.502115245 -410.502115245 Force two-norm initial, final = 0.555484 1.30956e-11 Force max component initial, final = 0.398075 7.48925e-12 Final line search alpha, max atom move = 1 7.48925e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82821 | 0.82821 | 0.82821 | 0.0 | 83.94 Neigh | 0.02078 | 0.02078 | 0.02078 | 0.0 | 2.11 Comm | 0.049242 | 0.049242 | 0.049242 | 0.0 | 4.99 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.08736 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 828110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828110 -410.52851 -410.52851 -138.62694 334.4035 -367.9858 -382.29851 -410.52851 0 828200 -410.5293 -410.5293 1.2976325 -1.5439736 5.6125889 -0.17571785 -410.5293 0 828300 -410.5293 -410.5293 0.14854006 2.5880886 -1.8115094 -0.33095898 -410.5293 0 828400 -410.52931 -410.52931 0.009241376 -0.050965016 0.028582673 0.050106471 -410.52931 0 828500 -410.52931 -410.52931 -6.9009721e-05 0.00040839547 -0.0006464509 3.1026263e-05 -410.52931 0 828583 -410.52931 -410.52931 -2.6546019e-05 -8.249865e-05 -9.1603434e-06 1.2020935e-05 -410.52931 0 Loop time of 0.704381 on 1 procs for 473 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528506156 -410.529305119 -410.529305119 Force two-norm initial, final = 0.545088 7.20373e-08 Force max component initial, final = 0.326855 7.05026e-08 Final line search alpha, max atom move = 1 7.05026e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54884 | 0.54884 | 0.54884 | 0.0 | 77.92 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 4.31 Comm | 0.03258 | 0.03258 | 0.03258 | 0.0 | 4.63 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.09187 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 828583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828583 -410.54344 -410.54344 -70.098157 373.45723 -386.22881 -197.52289 -410.54344 0 828600 -410.54372 -410.54372 -4.9133908 -5.9953284 -4.5629123 -4.1819319 -410.54372 0 828700 -410.54375 -410.54375 -2.2724397 -3.6753895 -2.4235757 -0.71835385 -410.54375 0 828800 -410.54375 -410.54375 -3.1310727 -4.0909522 -0.7939848 -4.508281 -410.54375 0 828900 -410.54375 -410.54375 -1.9258255 -0.54944988 -2.9789764 -2.2490502 -410.54375 0 829000 -410.54375 -410.54375 -0.017397408 -0.16161049 -0.11612012 0.22553839 -410.54375 0 829100 -410.54376 -410.54376 0.019380896 0.022610051 -0.0002270218 0.035759659 -410.54376 0 829200 -410.54376 -410.54376 0.032185897 0.012893817 0.039251917 0.044411956 -410.54376 0 829300 -410.54376 -410.54376 1.5621554e-06 -3.8690321e-05 -4.2952194e-05 8.6328982e-05 -410.54376 0 829400 -410.54376 -410.54376 -1.0144674e-08 9.6722514e-08 3.1839976e-08 -1.5899651e-07 -410.54376 0 829437 -410.54376 -410.54376 2.8955382e-08 4.8364946e-08 -6.3363635e-09 4.4837564e-08 -410.54376 0 Loop time of 0.943176 on 1 procs for 854 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 = -410.54343632 -410.543755004 -410.543755004 Force two-norm initial, final = 0.492275 5.82493e-11 Force max component initial, final = 0.330176 4.13291e-11 Final line search alpha, max atom move = 1 4.13291e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80117 | 0.80117 | 0.80117 | 0.0 | 84.94 Neigh | 0.02131 | 0.02131 | 0.02131 | 0.0 | 2.26 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 2.67 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.11 Other | | 0.09432 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 829437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829437 -410.53799 -410.53799 26.697944 384.54331 -381.73589 77.286413 -410.53799 0 829500 -410.53817 -410.53817 -0.37179079 0.30214919 -1.0782683 -0.33925323 -410.53817 0 829600 -410.53817 -410.53817 -2.4639858 -3.8340092 -2.1304125 -1.4275356 -410.53817 0 829700 -410.53817 -410.53817 -2.5784301 -1.1828642 -4.7798318 -1.7725942 -410.53817 0 829800 -410.53817 -410.53817 0.030272313 -0.064214743 0.36260669 -0.20757501 -410.53817 0 829900 -410.53817 -410.53817 0.13136778 0.13154681 0.31536954 -0.05281301 -410.53817 0 830000 -410.53817 -410.53817 -0.0013556509 -0.0019493095 -0.0013797887 -0.00073785461 -410.53817 0 830037 -410.53817 -410.53817 0.00039381276 0.0004804323 0.00063302746 6.7978517e-05 -410.53817 0 Loop time of 0.711237 on 1 procs for 600 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 = -410.537993258 -410.538170865 -410.538170865 Force two-norm initial, final = 0.468924 1.03847e-06 Force max component initial, final = 0.328716 5.41318e-07 Final line search alpha, max atom move = 1 5.41318e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58999 | 0.58999 | 0.58999 | 0.0 | 82.95 Neigh | 0.012412 | 0.012412 | 0.012412 | 0.0 | 1.75 Comm | 0.034074 | 0.034074 | 0.034074 | 0.0 | 4.79 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.10 Other | | 0.07393 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 830037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830037 -410.50689 -410.50689 141.06278 361.94782 -352.74733 413.98786 -410.50689 0 830100 -410.50783 -410.50783 8.195177 7.9191985 8.7414526 7.9248798 -410.50783 0 830200 -410.50785 -410.50785 1.3299241 -0.54924196 1.1026745 3.4363398 -410.50785 0 830300 -410.50785 -410.50785 0.93386109 0.31302935 0.092293369 2.3962606 -410.50785 0 830400 -410.50785 -410.50785 -0.61773293 -0.26598867 -1.1578365 -0.42937357 -410.50785 0 830500 -410.50785 -410.50785 -0.043298295 -0.057263541 -0.064537751 -0.0080935938 -410.50785 0 830600 -410.50785 -410.50785 0.0022776613 0.0053693986 0.00051778546 0.00094579987 -410.50785 0 830631 -410.50785 -410.50785 8.4671055e-05 0.00041209403 0.00020739154 -0.0003654724 -410.50785 0 Loop time of 0.890627 on 1 procs for 594 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 = -410.506889961 -410.50784629 -410.50784629 Force two-norm initial, final = 0.569759 6.79524e-07 Force max component initial, final = 0.353894 3.52237e-07 Final line search alpha, max atom move = 1 3.52237e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76843 | 0.76843 | 0.76843 | 0.0 | 86.28 Neigh | 0.014938 | 0.014938 | 0.014938 | 0.0 | 1.68 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 3.83 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.08 Other | | 0.07227 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 830631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830631 -410.44958 -410.44958 254.88851 305.74992 -302.75846 761.67408 -410.44958 0 830700 -410.45239 -410.45239 -10.521865 -5.2270587 -9.6962706 -16.642266 -410.45239 0 830800 -410.45242 -410.45242 2.5660571 0.21641524 4.9237825 2.5579737 -410.45242 0 830900 -410.45242 -410.45242 -0.021062879 -0.44779435 -0.49980386 0.88440957 -410.45242 0 831000 -410.45242 -410.45242 -0.084469316 -0.097433867 -0.073267026 -0.082707055 -410.45242 0 831100 -410.45242 -410.45242 0.0012279192 0.024374667 0.005679632 -0.026370542 -410.45242 0 831197 -410.45242 -410.45242 -0.00013077372 -0.00011899032 -0.00014135261 -0.00013197824 -410.45242 0 Loop time of 0.78431 on 1 procs for 566 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 = -410.449578093 -410.452416111 -410.452416111 Force two-norm initial, final = 0.775668 2.11877e-07 Force max component initial, final = 0.651185 1.20908e-07 Final line search alpha, max atom move = 1 1.20908e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62449 | 0.62449 | 0.62449 | 0.0 | 79.62 Neigh | 0.075467 | 0.075467 | 0.075467 | 0.0 | 9.62 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.065 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 831197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831197 -410.37048 -410.37048 343.35682 219.85615 -240.93838 1051.1527 -410.37048 0 831200 -410.37149 -410.37149 627.98586 -27.700904 553.76267 1357.8958 -410.37149 0 831300 -410.37569 -410.37569 5.8791386 3.7292607 4.5203761 9.3877791 -410.37569 0 831400 -410.3757 -410.3757 -0.40004237 -1.7995857 2.6377586 -2.0383001 -410.3757 0 831500 -410.3757 -410.3757 0.032116208 0.085209084 -0.092075619 0.10321516 -410.3757 0 831562 -410.3757 -410.3757 0.0012857871 0.020243331 -0.016697046 0.0003110763 -410.3757 0 Loop time of 0.41195 on 1 procs for 365 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 = -410.370483072 -410.37569997 -410.37569997 Force two-norm initial, final = 0.984266 2.5842e-05 Force max component initial, final = 0.898861 1.73159e-05 Final line search alpha, max atom move = 1 1.73159e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33859 | 0.33859 | 0.33859 | 0.0 | 82.19 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 6.04 Comm | 0.01232 | 0.01232 | 0.01232 | 0.0 | 2.99 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.03561 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 831562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831562 -410.27649 -410.27649 389.87238 114.74922 -177.09848 1231.9664 -410.27649 0 831600 -410.28332 -410.28332 -0.5853426 27.152517 -1.7668088 -27.141736 -410.28332 0 831700 -410.2836 -410.2836 0.47214688 -0.14600824 1.289666 0.27278284 -410.2836 0 831800 -410.2836 -410.2836 0.26708751 0.3062239 -0.39668624 0.89172488 -410.2836 0 831900 -410.2836 -410.2836 0.00031857269 0.0022304863 0.0074138462 -0.0086886144 -410.2836 0 832000 -410.2836 -410.2836 -7.8139086e-05 -8.9682773e-05 -0.00017295865 2.8224161e-05 -410.2836 0 832100 -410.2836 -410.2836 -4.0971735e-08 -6.141993e-08 2.1087408e-08 -8.2582682e-08 -410.2836 0 832195 -410.2836 -410.2836 1.6475163e-09 4.9218611e-09 -2.0002229e-09 2.0209108e-09 -410.2836 0 Loop time of 0.708884 on 1 procs for 633 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 = -410.276487132 -410.283604609 -410.283604609 Force two-norm initial, final = 1.12425 5.86317e-12 Force max component initial, final = 1.05377 4.21186e-12 Final line search alpha, max atom move = 1 4.21186e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 78.00 Neigh | 0.040627 | 0.040627 | 0.040627 | 0.0 | 5.73 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 5.09 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.07829 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 832195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832195 -410.17408 -410.17408 407.50297 16.658097 -114.19171 1320.0425 -410.17408 0 832200 -410.18 -410.18 -357.14234 -355.53508 -301.07058 -414.82135 -410.18 0 832300 -410.18222 -410.18222 12.532309 -1.9607281 19.370182 20.187471 -410.18222 0 832400 -410.18225 -410.18225 -2.8322777 -2.9758304 -1.050468 -4.4705348 -410.18225 0 832500 -410.18225 -410.18225 -2.6114529 -1.4627417 -1.5064211 -4.8651959 -410.18225 0 832600 -410.18225 -410.18225 0.002335674 0.053881283 -0.057539852 0.010665591 -410.18225 0 832700 -410.18225 -410.18225 0.1576761 0.11482881 0.16482928 0.19337021 -410.18225 0 832800 -410.18225 -410.18225 0.00016650151 -0.00020863501 0.0023892856 -0.001681146 -410.18225 0 832900 -410.18225 -410.18225 1.6939134e-07 4.2651578e-06 -1.0503591e-06 -2.7066247e-06 -410.18225 0 832939 -410.18225 -410.18225 0.00044226289 0.00061225102 0.00064121326 7.3324384e-05 -410.18225 0 Loop time of 1.06242 on 1 procs for 744 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 = -410.174081078 -410.182253558 -410.182253558 Force two-norm initial, final = 1.19657 7.6464e-07 Force max component initial, final = 1.12946 5.48845e-07 Final line search alpha, max atom move = 1 5.48845e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91162 | 0.91162 | 0.91162 | 0.0 | 85.81 Neigh | 0.042021 | 0.042021 | 0.042021 | 0.0 | 3.96 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 2.29 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.09 Other | | 0.08331 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 86 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 : 832939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832939 -410.06916 -410.06916 424.61929 -43.033656 -52.200995 1369.0925 -410.06916 0 833000 -410.07755 -410.07755 5.5382732 30.34284 6.5481391 -20.27616 -410.07755 0 833100 -410.07778 -410.07778 1.0841945 1.3827222 0.92564766 0.94421372 -410.07778 0 833200 -410.07778 -410.07778 -0.2150926 -0.37621206 -0.070581138 -0.1984846 -410.07778 0 833300 -410.07778 -410.07778 0.001633296 -0.054734225 -0.057865828 0.11749994 -410.07778 0 833351 -410.07778 -410.07778 -0.003115966 0.0005080153 -0.01459009 0.0047341765 -410.07778 0 Loop time of 0.798434 on 1 procs for 412 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 = -410.069162654 -410.077781195 -410.077781195 Force two-norm initial, final = 1.23859 1.3215e-05 Force max component initial, final = 1.17182 1.2492e-05 Final line search alpha, max atom move = 1 1.2492e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61327 | 0.61327 | 0.61327 | 0.0 | 76.81 Neigh | 0.067574 | 0.067574 | 0.067574 | 0.0 | 8.46 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.09121 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 833351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833351 -409.96778 -409.96778 445.26046 -59.095293 3.0509515 1391.8257 -409.96778 0 833400 -409.97606 -409.97606 -16.170525 -36.882747 -12.966712 1.3378852 -409.97606 0 833500 -409.9763 -409.9763 0.12189814 -2.2796845 0.81013831 1.8352406 -409.9763 0 833600 -409.97631 -409.97631 1.7242703 0.23230273 1.8062 3.1343082 -409.97631 0 833700 -409.97631 -409.97631 -0.70980098 0.483435 -0.91945333 -1.6933846 -409.97631 0 833800 -409.97631 -409.97631 -0.037250901 -0.056512562 -0.023429451 -0.031810689 -409.97631 0 833900 -409.97631 -409.97631 -5.0842628e-05 -0.0028675908 -0.000756812 0.0034718749 -409.97631 0 834000 -409.97631 -409.97631 3.9582848e-05 1.7221286e-05 3.3852859e-05 6.7674399e-05 -409.97631 0 834100 -409.97631 -409.97631 -2.722579e-09 -3.6829548e-08 2.681079e-08 1.8510207e-09 -409.97631 0 834200 -409.97631 -409.97631 3.5316081e-09 -1.799322e-08 7.988637e-09 2.0599407e-08 -409.97631 0 834230 -409.97631 -409.97631 -2.7409888e-10 -2.4187836e-09 2.8843326e-10 1.3080536e-09 -409.97631 0 Loop time of 0.898454 on 1 procs for 879 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 = -409.967778697 -409.97630626 -409.97630626 Force two-norm initial, final = 1.256 4.52868e-12 Force max component initial, final = 1.19169 2.07219e-12 Final line search alpha, max atom move = 1 2.07219e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70503 | 0.70503 | 0.70503 | 0.0 | 78.47 Neigh | 0.084354 | 0.084354 | 0.084354 | 0.0 | 9.39 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 3.03 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.12 Other | | 0.08062 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 834230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834230 -409.87503 -409.87503 443.51615 -63.463872 37.962173 1356.0501 -409.87503 0 834300 -409.88265 -409.88265 -11.493106 -12.046508 -6.9344675 -15.498342 -409.88265 0 834400 -409.88276 -409.88276 0.64964572 0.86611611 0.40661917 0.67620189 -409.88276 0 834500 -409.88276 -409.88276 0.58272243 0.22155495 0.61661987 0.90999245 -409.88276 0 834600 -409.88276 -409.88276 0.090881685 -1.4765502 2.9480435 -1.1988482 -409.88276 0 834700 -409.88276 -409.88276 -0.044851673 -0.31695971 0.061193444 0.12121125 -409.88276 0 834800 -409.88276 -409.88276 0.0069239808 0.0057729069 0.0083237502 0.0066752854 -409.88276 0 834900 -409.88276 -409.88276 -1.9812094e-05 -6.9642025e-05 0.000190621 -0.00018041525 -409.88276 0 835000 -409.88276 -409.88276 -2.3961154e-10 -5.1231516e-08 -2.776126e-08 7.8273941e-08 -409.88276 0 835005 -409.88276 -409.88276 -4.5842583e-09 -6.9247984e-09 1.2281885e-10 -6.9507953e-09 -409.88276 0 Loop time of 0.896412 on 1 procs for 775 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 = -409.875030411 -409.882760284 -409.882760284 Force two-norm initial, final = 1.22116 1.25173e-11 Force max component initial, final = 1.16149 5.95272e-12 Final line search alpha, max atom move = 1 5.95272e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71214 | 0.71214 | 0.71214 | 0.0 | 79.44 Neigh | 0.054453 | 0.054453 | 0.054453 | 0.0 | 6.07 Comm | 0.02383 | 0.02383 | 0.02383 | 0.0 | 2.66 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.10 Other | | 0.1049 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 835005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835005 -409.88283 -409.88283 -0.38039091 -0.086924005 0.21186382 -1.2661125 -409.88283 0 835100 -409.88283 -409.88283 0.00081812502 0.00065951049 0.00070543346 0.0010894311 -409.88283 0 835200 -409.88283 -409.88283 8.8256714e-07 5.7365006e-06 4.4548793e-06 -7.5436784e-06 -409.88283 0 835300 -409.88283 -409.88283 7.0855862e-08 1.2609296e-07 3.746835e-08 4.9006272e-08 -409.88283 0 835354 -409.88283 -409.88283 1.1255197e-08 -1.0560499e-08 2.497165e-08 1.9354439e-08 -409.88283 0 Loop time of 0.449352 on 1 procs for 349 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 = -409.88283142 -409.882831425 -409.882831425 Force two-norm initial, final = 0.00113439 3.03878e-11 Force max component initial, final = 0.00108487 2.13971e-11 Final line search alpha, max atom move = 1 2.13971e-11 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009681 | 0.009681 | 0.009681 | 0.0 | 2.15 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.09 Other | | 0.04788 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 835354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835354 -409.79333 -409.79333 395.20631 -95.237778 42.494382 1238.3623 -409.79333 0 835400 -409.79945 -409.79945 -59.267285 -63.30253 -25.203575 -89.29575 -409.79945 0 835500 -409.79959 -409.79959 -2.1338171 -2.0128584 -3.7800421 -0.60855089 -409.79959 0 835600 -409.7996 -409.7996 0.76503237 2.3541725 1.1596001 -1.2186755 -409.7996 0 835700 -409.7996 -409.7996 -0.05393488 -0.03972704 -0.10578717 -0.016290429 -409.7996 0 835800 -409.7996 -409.7996 -0.0060948946 -0.0093219237 -0.00023641581 -0.0087263443 -409.7996 0 835900 -409.7996 -409.7996 -2.7141555e-06 -7.5850493e-06 -4.727523e-06 4.1701056e-06 -409.7996 0 836000 -409.7996 -409.7996 1.1458445e-07 4.9572208e-08 6.2213041e-08 2.3196811e-07 -409.7996 0 836084 -409.7996 -409.7996 1.5104697e-08 -3.7609469e-09 1.3592808e-08 3.5482231e-08 -409.7996 0 Loop time of 0.847479 on 1 procs for 730 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 = -409.793332603 -409.7995966 -409.7995966 Force two-norm initial, final = 1.11576 3.29036e-11 Force max component initial, final = 1.0611 3.03994e-11 Final line search alpha, max atom move = 1 3.03994e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71122 | 0.71122 | 0.71122 | 0.0 | 83.92 Neigh | 0.039455 | 0.039455 | 0.039455 | 0.0 | 4.66 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.0715 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 836084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836084 -409.72217 -409.72217 317.31313 -141.65414 28.899759 1064.6938 -409.72217 0 836100 -409.72623 -409.72623 -37.579006 -17.618455 -36.015107 -59.103454 -409.72623 0 836200 -409.72677 -409.72677 2.1933441 1.9364967 2.3247509 2.3187846 -409.72677 0 836300 -409.72677 -409.72677 -1.0160183 -2.1774353 -0.42406786 -0.44655177 -409.72677 0 836400 -409.72677 -409.72677 -3.3800176e-05 -0.0004531827 -0.00012368354 0.00047546571 -409.72677 0 836500 -409.72677 -409.72677 -1.2480107e-06 -1.0147438e-06 -1.4545775e-06 -1.2747108e-06 -409.72677 0 836600 -409.72677 -409.72677 7.176274e-09 2.0405616e-08 1.4877716e-08 -1.375451e-08 -409.72677 0 836622 -409.72677 -409.72677 2.89331e-08 2.6760287e-08 3.6029054e-08 2.4009959e-08 -409.72677 0 Loop time of 0.674967 on 1 procs for 538 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 = -409.722169371 -409.726773164 -409.726773164 Force two-norm initial, final = 0.964248 4.4203e-11 Force max component initial, final = 0.912599 3.08895e-11 Final line search alpha, max atom move = 1 3.08895e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56647 | 0.56647 | 0.56647 | 0.0 | 83.93 Neigh | 0.023457 | 0.023457 | 0.023457 | 0.0 | 3.48 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 4.45 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.05419 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15700 Ave neighs/atom = 135.345 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 : 836622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836622 -409.66078 -409.66078 252.88343 -145.1632 19.858559 883.95493 -409.66078 0 836700 -409.66397 -409.66397 20.669669 -11.682145 29.914578 43.776573 -409.66397 0 836800 -409.66399 -409.66399 -0.030261466 0.75324261 -1.319163 0.47513594 -409.66399 0 836900 -409.66399 -409.66399 -0.11944355 -0.32371227 -0.34008505 0.30546667 -409.66399 0 837000 -409.66399 -409.66399 -0.3352631 -0.017372225 -0.23860182 -0.74981526 -409.66399 0 837100 -409.66399 -409.66399 -9.9804891e-05 -0.0028170862 -0.0010361622 0.0035538338 -409.66399 0 837200 -409.66399 -409.66399 -2.8234069e-05 -7.3671821e-05 -2.4331263e-05 1.3300876e-05 -409.66399 0 837300 -409.66399 -409.66399 -2.5839482e-06 -1.410606e-06 -3.6171079e-06 -2.7241308e-06 -409.66399 0 837400 -409.66399 -409.66399 -2.1111805e-08 -1.2988517e-07 4.7675953e-08 1.8873805e-08 -409.66399 0 837456 -409.66399 -409.66399 2.1503875e-10 -2.0291022e-09 -7.9326725e-10 3.4674857e-09 -409.66399 0 Loop time of 1.06867 on 1 procs for 834 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 = -409.660782457 -409.66398598 -409.66398598 Force two-norm initial, final = 0.804352 6.04676e-12 Force max component initial, final = 0.757889 2.97268e-12 Final line search alpha, max atom move = 1 2.97268e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87923 | 0.87923 | 0.87923 | 0.0 | 82.27 Neigh | 0.031919 | 0.031919 | 0.031919 | 0.0 | 2.99 Comm | 0.041707 | 0.041707 | 0.041707 | 0.0 | 3.90 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.09 Other | | 0.1147 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15705 ave 15705 max 15705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15705 Ave neighs/atom = 135.388 Neighbor list builds = 67 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 : 837456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837456 -409.6094 -409.6094 212.91179 -93.869241 19.905699 712.69892 -409.6094 0 837500 -409.61146 -409.61146 32.33966 54.434103 -1.9539153 44.538794 -409.61146 0 837600 -409.61152 -409.61152 -2.0512718 -2.3857488 -1.4138562 -2.3542104 -409.61152 0 837700 -409.61152 -409.61152 0.30983902 -0.083499997 -0.12732248 1.1403395 -409.61152 0 837800 -409.61152 -409.61152 -0.19236489 -0.49683969 -0.27371311 0.19345814 -409.61152 0 837900 -409.61152 -409.61152 0.05313918 0.087087064 0.047794104 0.024536374 -409.61152 0 838000 -409.61152 -409.61152 0.0012442957 -0.00075848621 0.0034927225 0.00099865078 -409.61152 0 838100 -409.61152 -409.61152 9.5715595e-05 0.00013835428 3.5470089e-05 0.00011332241 -409.61152 0 838170 -409.61152 -409.61152 -2.2812365e-05 -3.9040273e-06 -4.2046895e-05 -2.2486174e-05 -409.61152 0 Loop time of 1.13074 on 1 procs for 714 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 = -409.609397191 -409.611520646 -409.611520646 Force two-norm initial, final = 0.64645 5.13384e-08 Force max component initial, final = 0.611195 3.60646e-08 Final line search alpha, max atom move = 1 3.60646e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97541 | 0.97541 | 0.97541 | 0.0 | 86.26 Neigh | 0.032499 | 0.032499 | 0.032499 | 0.0 | 2.87 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 2.77 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.0906 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15677 ave 15677 max 15677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15677 Ave neighs/atom = 135.147 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 : 838170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838170 -409.56894 -409.56894 178.23075 -28.340655 19.771506 543.26141 -409.56894 0 838200 -409.57014 -409.57014 -0.13558033 12.779098 -15.952759 2.7669204 -409.57014 0 838300 -409.57021 -409.57021 3.5978864 0.20619954 5.5533577 5.0341019 -409.57021 0 838400 -409.57021 -409.57021 -0.0023618044 -0.035206276 0.0021844452 0.025936418 -409.57021 0 838500 -409.57021 -409.57021 -0.0002809573 -0.0020486308 0.000434648 0.00077111094 -409.57021 0 838600 -409.57021 -409.57021 4.1452283e-06 1.0729066e-06 2.2985709e-06 9.0642076e-06 -409.57021 0 838628 -409.57021 -409.57021 -2.6351897e-08 -3.9492722e-07 2.4538325e-07 7.0488282e-08 -409.57021 0 Loop time of 0.715272 on 1 procs for 458 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 = -409.568941859 -409.570213611 -409.570213611 Force two-norm initial, final = 0.49027 4.08483e-10 Force max component initial, final = 0.465981 3.38815e-10 Final line search alpha, max atom move = 1 3.38815e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57877 | 0.57877 | 0.57877 | 0.0 | 80.92 Neigh | 0.025599 | 0.025599 | 0.025599 | 0.0 | 3.58 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 2.73 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.07 Other | | 0.09078 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 838628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838628 -409.54053 -409.54053 130.05364 9.0409786 12.937812 368.18214 -409.54053 0 838700 -409.54113 -409.54113 -18.814075 -31.727353 -13.775261 -10.93961 -409.54113 0 838800 -409.54114 -409.54114 -1.197694 -0.23401715 -0.79276587 -2.5662989 -409.54114 0 838900 -409.54114 -409.54114 -0.34550035 0.16968913 -0.45219492 -0.75399525 -409.54114 0 839000 -409.54114 -409.54114 -0.072765884 -0.055901704 -0.070388882 -0.092007065 -409.54114 0 839076 -409.54114 -409.54114 0.0010288385 0.00086780793 0.0005360452 0.0016826625 -409.54114 0 Loop time of 0.381601 on 1 procs for 448 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 = -409.540534015 -409.541143586 -409.541143586 Force two-norm initial, final = 0.332493 5.97292e-06 Force max component initial, final = 0.31586 1.44354e-06 Final line search alpha, max atom move = 1 1.44354e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30974 | 0.30974 | 0.30974 | 0.0 | 81.17 Neigh | 0.021777 | 0.021777 | 0.021777 | 0.0 | 5.71 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 3.36 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03672 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 839076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839076 -409.52532 -409.52532 68.286697 14.332685 0.80970502 189.7177 -409.52532 0 839100 -409.52549 -409.52549 -6.8940754 -22.619946 13.010532 -11.072813 -409.52549 0 839200 -409.5255 -409.5255 -0.4279319 -0.31500292 -0.54982103 -0.41897175 -409.5255 0 839300 -409.5255 -409.5255 -0.29366981 -0.64510012 -0.12958718 -0.10632212 -409.5255 0 839400 -409.5255 -409.5255 -0.17249132 -0.510425 0.091615773 -0.098664722 -409.5255 0 839500 -409.5255 -409.5255 0.053892102 0.011609647 0.34647299 -0.19640633 -409.5255 0 839600 -409.5255 -409.5255 0.033813576 0.030482108 0.054800567 0.016158055 -409.5255 0 839700 -409.5255 -409.5255 0.005265257 0.0045695506 0.0092017272 0.0020244932 -409.5255 0 839800 -409.5255 -409.5255 0.00046914285 0.00046781713 0.00047223302 0.00046737839 -409.5255 0 839900 -409.5255 -409.5255 7.1260952e-09 4.4680181e-09 1.6440017e-09 1.5266266e-08 -409.5255 0 839926 -409.5255 -409.5255 -6.0519823e-09 7.7718717e-09 -2.783623e-09 -2.3144196e-08 -409.5255 0 Loop time of 0.959612 on 1 procs for 850 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 = -409.525321068 -409.525495231 -409.525495231 Force two-norm initial, final = 0.172193 2.26412e-11 Force max component initial, final = 0.162777 1.98577e-11 Final line search alpha, max atom move = 1 1.98577e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85134 | 0.85134 | 0.85134 | 0.0 | 88.72 Neigh | 0.011382 | 0.011382 | 0.011382 | 0.0 | 1.19 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.42 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.10 Other | | 0.07247 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 839926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839926 -409.52419 -409.52419 5.4638085 13.127316 -12.064785 15.328894 -409.52419 0 840000 -409.5242 -409.5242 1.8561786 2.969567 0.88413329 1.7148355 -409.5242 0 840100 -409.5242 -409.5242 0.19424668 0.17234604 0.19350193 0.21689207 -409.5242 0 840200 -409.5242 -409.5242 0.1566636 0.10227782 0.36733084 0.00038212519 -409.5242 0 840300 -409.5242 -409.5242 -0.0086910898 0.032459179 -0.039981967 -0.018550482 -409.5242 0 840400 -409.5242 -409.5242 -0.0019798304 -0.0016305947 -0.0084018396 0.0040929431 -409.5242 0 840500 -409.5242 -409.5242 -0.0031387648 -0.005576199 -0.0039742675 0.00013417218 -409.5242 0 840600 -409.5242 -409.5242 -3.2575436e-05 7.6620754e-05 2.905646e-05 -0.00020340352 -409.5242 0 840700 -409.5242 -409.5242 2.3843755e-08 7.6414203e-08 -2.1067999e-08 1.6185062e-08 -409.5242 0 840717 -409.5242 -409.5242 -6.5702097e-08 -1.2799391e-07 -3.1099723e-09 -6.6002406e-08 -409.5242 0 Loop time of 0.938366 on 1 procs for 791 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 = -409.524187751 -409.5241981 -409.5241981 Force two-norm initial, final = 0.0243966 1.24737e-10 Force max component initial, final = 0.013153 1.09825e-10 Final line search alpha, max atom move = 1 1.09825e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83076 | 0.83076 | 0.83076 | 0.0 | 88.53 Neigh | 0.004576 | 0.004576 | 0.004576 | 0.0 | 0.49 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 2.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.08004 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 840717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840717 -409.53711 -409.53711 -57.294489 9.1591136 -25.337362 -155.70522 -409.53711 0 840800 -409.53723 -409.53723 -6.0853415 -8.0204649 -8.8784805 -1.3570792 -409.53723 0 840900 -409.53723 -409.53723 -1.0027838 -0.20254871 -1.4804415 -1.3253612 -409.53723 0 841000 -409.53723 -409.53723 -0.10889744 -0.064096009 -0.17224439 -0.090351922 -409.53723 0 841100 -409.53723 -409.53723 0.0013043061 0.00062841947 0.0020091502 0.0012753486 -409.53723 0 841200 -409.53723 -409.53723 -5.2323371e-05 -0.00014460842 -0.00015933947 0.00014697777 -409.53723 0 841300 -409.53723 -409.53723 -2.7488666e-07 8.4837553e-07 4.1379538e-07 -2.0868309e-06 -409.53723 0 Loop time of 0.869619 on 1 procs for 583 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 = -409.537106852 -409.537230979 -409.537230979 Force two-norm initial, final = 0.14307 3.01159e-09 Force max component initial, final = 0.133604 1.79062e-09 Final line search alpha, max atom move = 1 1.79062e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77393 | 0.77393 | 0.77393 | 0.0 | 89.00 Neigh | 0.0093307 | 0.0093307 | 0.0093307 | 0.0 | 1.07 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.06015 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 841300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841300 -409.56309 -409.56309 -120.47244 4.4919281 -38.669824 -327.23943 -409.56309 0 841400 -409.5636 -409.5636 2.5199585 -1.1015129 7.4857594 1.1756292 -409.5636 0 841500 -409.5636 -409.5636 1.8356297 0.36477793 3.4045072 1.7376039 -409.5636 0 841600 -409.5636 -409.5636 0.4397529 0.75591374 0.21729679 0.34604815 -409.5636 0 841700 -409.5636 -409.5636 0.11763449 0.088562081 0.18368831 0.080653072 -409.5636 0 841800 -409.5636 -409.5636 0.014433601 -0.025475209 0.047333956 0.021442055 -409.5636 0 841900 -409.5636 -409.5636 0.018652721 0.0060558029 0.027134989 0.022767371 -409.5636 0 842000 -409.5636 -409.5636 0.00033813199 8.6441899e-05 -2.4809442e-05 0.00095276352 -409.5636 0 842100 -409.5636 -409.5636 -2.8701084e-06 -1.9855611e-06 -3.5918005e-06 -3.0329636e-06 -409.5636 0 842200 -409.5636 -409.5636 -7.2252183e-09 -1.2913802e-08 -3.9956415e-09 -4.7662114e-09 -409.5636 0 842205 -409.5636 -409.5636 8.7677344e-09 4.3332731e-09 1.7910465e-08 4.0594651e-09 -409.5636 0 Loop time of 0.661391 on 1 procs for 905 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 = -409.563093547 -409.563604213 -409.563604213 Force two-norm initial, final = 0.297204 1.62722e-11 Force max component initial, final = 0.280775 1.53659e-11 Final line search alpha, max atom move = 1 1.53659e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56747 | 0.56747 | 0.56747 | 0.0 | 85.80 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 1.57 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.14 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.12 Other | | 0.06181 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 842205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842205 -409.60105 -409.60105 -173.74615 25.030323 -47.175096 -499.09369 -409.60105 0 842300 -409.60218 -409.60218 -1.6126885 -7.7347053 0.11157604 2.7850639 -409.60218 0 842400 -409.60219 -409.60219 -0.066043391 -0.56546654 -0.24203277 0.60936914 -409.60219 0 842500 -409.60219 -409.60219 -0.20580146 -0.24089334 -0.21891817 -0.15759288 -409.60219 0 842600 -409.60219 -409.60219 8.0733708e-05 -0.0067430497 0.0064343888 0.00055086201 -409.60219 0 842700 -409.60219 -409.60219 -3.8067629e-08 -2.3214985e-08 -6.8081192e-08 -2.2906709e-08 -409.60219 0 842800 -409.60219 -409.60219 3.1085383e-09 1.7084248e-08 -3.4932195e-10 -7.409311e-09 -409.60219 0 842811 -409.60219 -409.60219 -4.4627817e-09 -5.3364345e-09 -4.7225445e-09 -3.3293662e-09 -409.60219 0 Loop time of 0.514431 on 1 procs for 606 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 = -409.601045145 -409.602193862 -409.602193862 Force two-norm initial, final = 0.451345 1.20867e-11 Force max component initial, final = 0.428177 4.57719e-12 Final line search alpha, max atom move = 1 4.57719e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41981 | 0.41981 | 0.41981 | 0.0 | 81.61 Neigh | 0.027896 | 0.027896 | 0.027896 | 0.0 | 5.42 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 3.33 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.04883 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 842811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842811 -409.65029 -409.65029 -214.34863 75.57677 -46.368788 -672.25388 -409.65029 0 842900 -409.65229 -409.65229 -4.2864825 -4.1915231 -14.431544 5.7636201 -409.65229 0 843000 -409.65231 -409.65231 -1.8837718 -0.58099568 -2.5826541 -2.4876656 -409.65231 0 843100 -409.65231 -409.65231 0.033808582 -0.026352616 0.19443374 -0.066655376 -409.65231 0 843200 -409.65231 -409.65231 -0.035932073 -0.038284021 -0.036243887 -0.033268311 -409.65231 0 843300 -409.65231 -409.65231 -0.0033014413 -0.011861418 -0.02110465 0.023061745 -409.65231 0 843400 -409.65231 -409.65231 -0.0056032288 0.00088006631 -0.011526127 -0.0061636255 -409.65231 0 843445 -409.65231 -409.65231 0.0030953857 0.0032077334 0.0039870609 0.0020913627 -409.65231 0 Loop time of 0.508809 on 1 procs for 634 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 = -409.650288122 -409.652312426 -409.652312426 Force two-norm initial, final = 0.607662 4.79427e-06 Force max component initial, final = 0.576634 3.41935e-06 Final line search alpha, max atom move = 1 3.41935e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41329 | 0.41329 | 0.41329 | 0.0 | 81.23 Neigh | 0.031537 | 0.031537 | 0.031537 | 0.0 | 6.20 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 3.28 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04654 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 843445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843445 -409.71064 -409.71064 -254.89337 121.85999 -40.177626 -846.36249 -409.71064 0 843500 -409.71369 -409.71369 -14.279397 -66.696869 -11.572716 35.431392 -409.71369 0 843600 -409.71379 -409.71379 1.3104012 -7.891811 4.3767205 7.446294 -409.71379 0 843700 -409.71379 -409.71379 1.8002504 1.2557132 1.6282991 2.516739 -409.71379 0 843800 -409.71379 -409.71379 -0.1604987 -0.16064463 -0.13672556 -0.18412593 -409.71379 0 843864 -409.71379 -409.71379 -0.005322291 -0.0038179996 -0.0014535001 -0.010695373 -409.71379 0 Loop time of 0.416702 on 1 procs for 419 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 = -409.710637419 -409.713792414 -409.713792414 Force two-norm initial, final = 0.765146 1.0143e-05 Force max component initial, final = 0.725823 9.17302e-06 Final line search alpha, max atom move = 1 9.17302e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32621 | 0.32621 | 0.32621 | 0.0 | 78.28 Neigh | 0.030236 | 0.030236 | 0.030236 | 0.0 | 7.26 Comm | 0.012803 | 0.012803 | 0.012803 | 0.0 | 3.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04688 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 843864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843864 -409.78242 -409.78242 -308.90823 125.62505 -38.582852 -1013.7669 -409.78242 0 843900 -409.78677 -409.78677 18.337029 28.799051 13.091383 13.120653 -409.78677 0 844000 -409.78696 -409.78696 -1.2795471 3.6283203 -6.5749141 -0.89204736 -409.78696 0 844100 -409.78696 -409.78696 -1.4348173 1.536262 -1.6556249 -4.1850889 -409.78696 0 844200 -409.78696 -409.78696 -1.0236198 -1.629673 -0.2112819 -1.2299045 -409.78696 0 844300 -409.78696 -409.78696 -0.022226431 -0.024586889 -0.019294793 -0.02279761 -409.78696 0 844400 -409.78696 -409.78696 -0.00031667889 -0.00028617963 -0.00034802288 -0.00031583416 -409.78696 0 844500 -409.78696 -409.78696 -3.5742409e-05 -7.7059323e-05 -4.4690444e-05 1.4522541e-05 -409.78696 0 844600 -409.78696 -409.78696 2.65292e-08 9.9863825e-08 8.4148429e-08 -1.0442465e-07 -409.78696 0 844654 -409.78696 -409.78696 -1.8769331e-10 -4.1959358e-09 -2.9991152e-10 3.9327674e-09 -409.78696 0 Loop time of 0.67228 on 1 procs for 790 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 = -409.78241884 -409.786959447 -409.786959447 Force two-norm initial, final = 0.91311 9.78554e-12 Force max component initial, final = 0.869161 3.59571e-12 Final line search alpha, max atom move = 1 3.59571e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56582 | 0.56582 | 0.56582 | 0.0 | 84.16 Neigh | 0.02807 | 0.02807 | 0.02807 | 0.0 | 4.18 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 3.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.12 Other | | 0.05703 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 66 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 : 844654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844654 -409.8664 -409.8664 -373.69266 84.116953 -44.591616 -1160.6033 -409.8664 0 844700 -409.87224 -409.87224 1.5840106 -21.90301 19.165373 7.489669 -409.87224 0 844800 -409.87246 -409.87246 -0.06353674 -7.850649 -6.0162331 13.676272 -409.87246 0 844900 -409.87247 -409.87247 3.1249704 -1.474286 4.4575202 6.391677 -409.87247 0 845000 -409.87247 -409.87247 -0.45765007 1.1555615 -1.8828432 -0.64566849 -409.87247 0 845100 -409.87247 -409.87247 -0.043171915 0.058711225 0.099380904 -0.28760787 -409.87247 0 845200 -409.87247 -409.87247 -0.020608521 0.0068611198 -0.030590799 -0.038095885 -409.87247 0 845300 -409.87247 -409.87247 -0.071128152 -0.067777684 -0.0074707416 -0.13813603 -409.87247 0 845400 -409.87247 -409.87247 -0.00010583894 -0.00058381424 0.0023139361 -0.0020476387 -409.87247 0 845500 -409.87247 -409.87247 -2.9337134e-07 3.4499e-06 -3.3982932e-06 -9.3172078e-07 -409.87247 0 845600 -409.87247 -409.87247 1.0331408e-08 8.6500494e-08 -5.0820078e-08 -4.686192e-09 -409.87247 0 845679 -409.87247 -409.87247 -1.0506968e-08 1.3472709e-08 9.7591121e-12 -4.5003372e-08 -409.87247 0 Loop time of 0.895303 on 1 procs for 1025 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 = -409.866396312 -409.872472453 -409.872472453 Force two-norm initial, final = 1.04117 4.04163e-11 Force max component initial, final = 0.994742 3.85771e-11 Final line search alpha, max atom move = 1 3.85771e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72368 | 0.72368 | 0.72368 | 0.0 | 80.83 Neigh | 0.059151 | 0.059151 | 0.059151 | 0.0 | 6.61 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 3.21 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.12 Other | | 0.08248 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 124 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 : 845679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845679 -409.96297 -409.96297 -422.64913 41.768364 -42.60925 -1267.1065 -409.96297 0 845700 -409.96982 -409.96982 69.579758 93.380977 18.812391 96.545907 -409.96982 0 845800 -409.9704 -409.9704 -26.800446 -14.182212 -42.527537 -23.691588 -409.9704 0 845900 -409.97043 -409.97043 -0.11130203 0.44778226 -1.4967542 0.71506584 -409.97043 0 846000 -409.97043 -409.97043 -0.018131619 0.011735772 -0.013820454 -0.052310177 -409.97043 0 846100 -409.97043 -409.97043 9.3257447e-06 0.00014786984 0.00015697913 -0.00027687173 -409.97043 0 846200 -409.97043 -409.97043 6.7987226e-10 2.8480371e-09 -3.0798952e-09 2.2714748e-09 -409.97043 0 846245 -409.97043 -409.97043 -7.5129802e-09 1.1954662e-08 -2.3533588e-08 -1.0960014e-08 -409.97043 0 Loop time of 0.479315 on 1 procs for 566 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 = -409.962968284 -409.970426845 -409.970426845 Force two-norm initial, final = 1.13605 2.5531e-11 Force max component initial, final = 1.08563 2.01554e-11 Final line search alpha, max atom move = 1 2.01554e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38346 | 0.38346 | 0.38346 | 0.0 | 80.00 Neigh | 0.036084 | 0.036084 | 0.036084 | 0.0 | 7.53 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 3.34 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.12 Other | | 0.0431 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 846245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846245 -410.07058 -410.07058 -434.84964 26.305483 -15.50579 -1315.3486 -410.07058 0 846300 -410.07869 -410.07869 16.111437 17.104553 15.857551 15.372206 -410.07869 0 846400 -410.07889 -410.07889 -3.2111382 -3.7799614 -3.9258369 -1.9276162 -410.07889 0 846500 -410.0789 -410.0789 -0.19689352 -0.49181341 0.89481764 -0.99368479 -410.0789 0 846600 -410.0789 -410.0789 -0.53808762 -0.65520194 -0.57622452 -0.38283639 -410.0789 0 846700 -410.0789 -410.0789 0.010633347 0.021946957 -0.01088461 0.020837693 -410.0789 0 846800 -410.0789 -410.0789 -3.4083435e-05 0.00029704884 -3.705429e-05 -0.00036224485 -410.0789 0 846900 -410.0789 -410.0789 9.5615626e-07 -3.4053053e-07 -7.6645734e-06 1.0873573e-05 -410.0789 0 847000 -410.0789 -410.0789 7.5855858e-08 -9.6969307e-07 1.4918192e-06 -2.9455854e-07 -410.0789 0 847038 -410.0789 -410.0789 -1.4086935e-09 -6.6839824e-10 -1.133612e-09 -2.4240703e-09 -410.0789 0 Loop time of 0.629573 on 1 procs for 793 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 = -410.070583765 -410.078895389 -410.078895389 Force two-norm initial, final = 1.1808 4.42711e-12 Force max component initial, final = 1.1265 2.07642e-12 Final line search alpha, max atom move = 1 2.07642e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52968 | 0.52968 | 0.52968 | 0.0 | 84.13 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.20 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.23 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.05845 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 847038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847038 -410.18483 -410.18483 -411.81131 21.952111 36.599258 -1293.9853 -410.18483 0 847100 -410.19308 -410.19308 -2.437751 37.839748 13.498099 -58.6511 -410.19308 0 847200 -410.19322 -410.19322 -1.1266517 -0.28853408 -2.6246817 -0.46673945 -410.19322 0 847300 -410.19322 -410.19322 -0.0057758482 -0.98524306 0.49094798 0.47696754 -410.19322 0 847400 -410.19322 -410.19322 -0.45720881 -0.55594971 -0.51052228 -0.30515443 -410.19322 0 847500 -410.19322 -410.19322 0.0039663107 -0.026435496 0.044044949 -0.0057105208 -410.19322 0 847600 -410.19322 -410.19322 1.0305604e-05 3.8134688e-07 -1.4765735e-05 4.5301202e-05 -410.19322 0 847700 -410.19322 -410.19322 -1.1064155e-05 -3.4795846e-06 -1.4305609e-05 -1.540727e-05 -410.19322 0 847800 -410.19322 -410.19322 -1.3910025e-08 6.82985e-08 1.8169634e-07 -2.9172491e-07 -410.19322 0 847900 -410.19322 -410.19322 6.7599597e-09 -1.0420594e-08 1.5735621e-08 1.4964852e-08 -410.19322 0 847929 -410.19322 -410.19322 -1.7882951e-08 1.4642598e-09 -1.747634e-08 -3.7636772e-08 -410.19322 0 Loop time of 0.752353 on 1 procs for 891 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 = -410.18483416 -410.193221574 -410.193221574 Force two-norm initial, final = 1.1651 3.62112e-11 Force max component initial, final = 1.10777 3.22277e-11 Final line search alpha, max atom move = 1 3.22277e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6178 | 0.6178 | 0.6178 | 0.0 | 82.12 Neigh | 0.040661 | 0.040661 | 0.040661 | 0.0 | 5.40 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 3.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.13 Other | | 0.06855 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 98 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 : 847929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847929 -410.29886 -410.29886 -365.94222 1.8148331 102.32208 -1201.9636 -410.29886 0 848000 -410.3063 -410.3063 -12.28407 -42.487998 -1.9785915 7.6143798 -410.3063 0 848100 -410.30649 -410.30649 1.2305202 -0.82699285 2.3855756 2.1329779 -410.30649 0 848200 -410.30649 -410.30649 0.79935886 1.1040435 -0.95036172 2.2443947 -410.30649 0 848300 -410.30649 -410.30649 0.86330962 1.9917103 1.0598364 -0.46161778 -410.30649 0 848400 -410.30649 -410.30649 0.0041087559 0.003297722 0.013880463 -0.004851917 -410.30649 0 848500 -410.30649 -410.30649 2.6469672e-06 -9.1350924e-06 -1.4391807e-05 3.1467801e-05 -410.30649 0 848600 -410.30649 -410.30649 7.9616585e-08 1.5793291e-07 -1.4375164e-07 2.2466848e-07 -410.30649 0 848698 -410.30649 -410.30649 -1.5734761e-08 -3.5947914e-08 -1.2770536e-08 1.5141657e-09 -410.30649 0 Loop time of 0.802702 on 1 procs for 769 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 = -410.298860172 -410.306488061 -410.306488061 Force two-norm initial, final = 1.08904 3.55229e-11 Force max component initial, final = 1.02862 3.07485e-11 Final line search alpha, max atom move = 1 3.07485e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66567 | 0.66567 | 0.66567 | 0.0 | 82.93 Neigh | 0.036782 | 0.036782 | 0.036782 | 0.0 | 4.58 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 2.63 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07818 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 88 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 : 848698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848698 -410.40442 -410.40442 -306.96324 -46.111801 170.57562 -1045.3536 -410.40442 0 848700 -410.4048 -410.4048 -120.46047 -198.6328 -220.37832 57.629721 -410.4048 0 848800 -410.41054 -410.41054 -2.0075617 -4.5573425 -0.33790532 -1.1274373 -410.41054 0 848900 -410.41055 -410.41055 1.3950477 2.7950402 -1.6952051 3.0853081 -410.41055 0 849000 -410.41055 -410.41055 1.1711283 3.2180563 0.92077799 -0.62544932 -410.41055 0 849100 -410.41055 -410.41055 -0.79898786 -1.2637846 -0.75137819 -0.38180078 -410.41055 0 849200 -410.41055 -410.41055 0.0011008457 0.00040264771 0.0022856758 0.00061421362 -410.41055 0 849300 -410.41055 -410.41055 0.00074274843 -0.0002862924 -0.00037095439 0.0028854921 -410.41055 0 849400 -410.41055 -410.41055 1.1180732e-05 4.3856563e-05 8.3369783e-06 -1.8651345e-05 -410.41055 0 849418 -410.41055 -410.41055 -4.321981e-06 -6.1259099e-06 -1.657922e-05 9.7391873e-06 -410.41055 0 Loop time of 0.587754 on 1 procs for 720 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 = -410.404419955 -410.41055173 -410.41055173 Force two-norm initial, final = 0.959886 2.26043e-08 Force max component initial, final = 0.894325 1.41786e-08 Final line search alpha, max atom move = 1 1.41786e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48371 | 0.48371 | 0.48371 | 0.0 | 82.30 Neigh | 0.02861 | 0.02861 | 0.02861 | 0.0 | 4.87 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.25 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05549 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 64 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 : 849418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849418 -410.49318 -410.49318 -240.0057 -118.40023 234.17608 -835.79294 -410.49318 0 849500 -410.49733 -410.49733 -1.2914103 -7.5631148 13.86142 -10.172536 -410.49733 0 849600 -410.49736 -410.49736 -2.0157703 4.9759793 -8.408447 -2.6148433 -410.49736 0 849700 -410.49736 -410.49736 -0.27585051 -0.30805763 -0.1376395 -0.38185439 -410.49736 0 849800 -410.49736 -410.49736 0.0062881851 0.023834582 -0.011052699 0.0060826724 -410.49736 0 849900 -410.49736 -410.49736 1.7246962e-07 2.0031554e-07 1.0333082e-06 -7.1621491e-07 -410.49736 0 850000 -410.49736 -410.49736 1.1809489e-08 9.1732754e-09 8.2071259e-09 1.8048064e-08 -410.49736 0 850013 -410.49736 -410.49736 6.7737088e-08 1.0663117e-07 1.2872934e-07 -3.214925e-08 -410.49736 0 Loop time of 0.640877 on 1 procs for 595 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 = -410.493175678 -410.497356604 -410.497356604 Force two-norm initial, final = 0.793482 1.45898e-10 Force max component initial, final = 0.714868 1.10062e-10 Final line search alpha, max atom move = 1 1.10062e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54484 | 0.54484 | 0.54484 | 0.0 | 85.01 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 3.88 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 2.39 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.09 Other | | 0.05511 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 850013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850013 -410.55827 -410.55827 -167.54942 -202.17029 289.4183 -589.89626 -410.55827 0 850100 -410.56049 -410.56049 -2.5024663 -14.619041 14.921712 -7.8100696 -410.56049 0 850200 -410.5605 -410.5605 -0.54896801 -2.7828214 -1.5971218 2.7330392 -410.5605 0 850300 -410.56051 -410.56051 1.3687005 1.5384192 0.63888458 1.9287979 -410.56051 0 850400 -410.56051 -410.56051 -0.23767561 -0.39209732 -0.2399823 -0.080947223 -410.56051 0 850500 -410.56051 -410.56051 -0.00056363701 0.0018202794 0.0027601876 -0.0062713781 -410.56051 0 850600 -410.56051 -410.56051 -0.0002757588 -0.0030425644 0.00044079996 0.001774488 -410.56051 0 850700 -410.56051 -410.56051 -1.8722262e-06 1.857577e-05 -2.4930599e-05 7.3815061e-07 -410.56051 0 850754 -410.56051 -410.56051 -9.9668509e-07 -9.1281145e-07 -1.6321866e-06 -4.450572e-07 -410.56051 0 Loop time of 1.22128 on 1 procs for 741 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 = -410.558270347 -410.560505295 -410.560505295 Force two-norm initial, final = 0.618154 1.74295e-09 Force max component initial, final = 0.504457 1.39524e-09 Final line search alpha, max atom move = 1 1.39524e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 82.77 Neigh | 0.038053 | 0.038053 | 0.038053 | 0.0 | 3.12 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 3.10 Output | 0.012338 | 0.012338 | 0.012338 | 0.0 | 1.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.1215 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 850754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850754 -410.59594 -410.59594 -93.316321 -282.41208 333.06622 -330.60311 -410.59594 0 850800 -410.59671 -410.59671 72.760881 54.20015 62.473044 101.60945 -410.59671 0 850900 -410.59674 -410.59674 -2.7205447 -2.6593042 -3.0958449 -2.4064851 -410.59674 0 851000 -410.59674 -410.59674 -1.7958517 -3.2016636 -2.3000283 0.11413696 -410.59674 0 851100 -410.59675 -410.59675 -1.2765389 -1.1274673 -1.9237967 -0.77835261 -410.59675 0 851200 -410.59675 -410.59675 0.29474435 0.37079105 0.26704763 0.24639439 -410.59675 0 851300 -410.59675 -410.59675 0.026256663 -0.041043526 0.039096111 0.080717403 -410.59675 0 851400 -410.59675 -410.59675 0.01308349 0.021170614 -0.026766248 0.044846103 -410.59675 0 851500 -410.59675 -410.59675 -0.0019627262 -0.068434573 0.085323757 -0.022777362 -410.59675 0 851597 -410.59675 -410.59675 3.4221189e-05 -1.5888554e-05 1.9860849e-05 9.8691271e-05 -410.59675 0 Loop time of 1.47723 on 1 procs for 843 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 = -410.59594494 -410.596747036 -410.596747036 Force two-norm initial, final = 0.481431 4.23762e-07 Force max component initial, final = 0.28479 9.51517e-08 Final line search alpha, max atom move = 1 9.51517e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 81.99 Neigh | 0.048106 | 0.048106 | 0.048106 | 0.0 | 3.26 Comm | 0.06263 | 0.06263 | 0.06263 | 0.0 | 4.24 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.1542 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 48 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 : 851597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851597 -410.60657 -410.60657 -25.047692 -347.18202 361.13734 -89.098403 -410.60657 0 851600 -410.60666 -410.60666 -5.0010379 8.5617286 46.081642 -69.646484 -410.60666 0 851700 -410.60673 -410.60673 -1.6335684 -4.4584297 -1.1283977 0.68612222 -410.60673 0 851800 -410.60673 -410.60673 -0.33825054 -0.29193496 0.13109809 -0.85391476 -410.60673 0 851900 -410.60673 -410.60673 -0.023249372 -0.0063301681 -0.07109838 0.0076804318 -410.60673 0 852000 -410.60673 -410.60673 -0.00041695714 -0.0031847082 0.0037458068 -0.00181197 -410.60673 0 852100 -410.60673 -410.60673 -1.538151e-06 -9.7126395e-07 -1.6839069e-07 -3.4747985e-06 -410.60673 0 852200 -410.60673 -410.60673 2.6112483e-07 1.4279088e-07 3.6130966e-07 2.7927395e-07 -410.60673 0 852209 -410.60673 -410.60673 -1.9164868e-08 1.0359927e-08 1.3833258e-08 -8.1687789e-08 -410.60673 0 Loop time of 0.66048 on 1 procs for 612 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 = -410.606565147 -410.606730266 -410.606730266 Force two-norm initial, final = 0.43654 7.17881e-11 Force max component initial, final = 0.308771 6.98448e-11 Final line search alpha, max atom move = 1 6.98448e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55067 | 0.55067 | 0.55067 | 0.0 | 83.37 Neigh | 0.017011 | 0.017011 | 0.017011 | 0.0 | 2.58 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 2.69 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.11 Other | | 0.07416 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 852209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852209 -410.59434 -410.59434 28.444302 -388.66927 369.90045 104.10173 -410.59434 0 852300 -410.59453 -410.59453 1.0269472 2.6902028 1.0131592 -0.62252032 -410.59453 0 852400 -410.59453 -410.59453 0.0080224481 0.069177143 -0.0071643455 -0.037945454 -410.59453 0 852470 -410.59453 -410.59453 0.00090611663 0.011597852 -0.0019060884 -0.0069734133 -410.59453 0 Loop time of 0.287256 on 1 procs for 261 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 = -410.594341328 -410.594529672 -410.594529672 Force two-norm initial, final = 0.468991 1.1869e-05 Force max component initial, final = 0.332305 9.91947e-06 Final line search alpha, max atom move = 1 9.91947e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23322 | 0.23322 | 0.23322 | 0.0 | 81.19 Neigh | 0.0083032 | 0.0083032 | 0.0083032 | 0.0 | 2.89 Comm | 0.0083454 | 0.0083454 | 0.0083454 | 0.0 | 2.91 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.11 Other | | 0.03702 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 852470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852470 -410.56577 -410.56577 64.708891 -400.06 358.02235 236.16432 -410.56577 0 852500 -410.56624 -410.56624 -4.762482 -5.5771843 -13.463864 4.7536018 -410.56624 0 852600 -410.56626 -410.56626 -1.5699759 -1.1171762 0.021629931 -3.6143816 -410.56626 0 852700 -410.56626 -410.56626 -0.75920097 0.64720791 -1.6560865 -1.2687243 -410.56626 0 852800 -410.56626 -410.56626 -0.4420233 -0.77571323 -0.62277277 0.072416106 -410.56626 0 852900 -410.56626 -410.56626 -0.017392359 -0.01098888 -0.021454832 -0.019733364 -410.56626 0 853000 -410.56626 -410.56626 -0.0009324396 -0.00095988151 -0.0024144989 0.0005770616 -410.56626 0 853100 -410.56626 -410.56626 -0.00010622155 -0.00034447664 4.5132794e-05 -1.9320816e-05 -410.56626 0 853200 -410.56626 -410.56626 2.0631636e-07 1.8256224e-05 -1.8020935e-05 3.8366053e-07 -410.56626 0 853299 -410.56626 -410.56626 2.2172332e-08 2.7223006e-08 2.2959196e-09 3.6998071e-08 -410.56626 0 Loop time of 0.769822 on 1 procs for 829 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 = -410.56577182 -410.566255515 -410.566255515 Force two-norm initial, final = 0.508555 4.01505e-11 Force max component initial, final = 0.342051 3.16309e-11 Final line search alpha, max atom move = 1 3.16309e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 85.16 Neigh | 0.010803 | 0.010803 | 0.010803 | 0.0 | 1.40 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 3.12 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.14 Other | | 0.07818 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 853299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853299 -410.52791 -410.52791 89.68465 -372.78484 327.53585 314.30294 -410.52791 0 853300 -410.52802 -410.52802 -183.01425 -216.11722 -120.53051 -212.39502 -410.52802 0 853400 -410.52865 -410.52865 -4.3107526 -1.83484 -8.1501736 -2.9472444 -410.52865 0 853500 -410.52865 -410.52865 -0.013337515 -0.018491833 0.023332172 -0.044852883 -410.52865 0 853600 -410.52865 -410.52865 -0.0043363006 -0.0088451862 0.001760102 -0.0059238177 -410.52865 0 853700 -410.52865 -410.52865 -2.4922618e-08 -3.1286691e-06 2.5478583e-07 2.7991154e-06 -410.52865 0 853769 -410.52865 -410.52865 -3.4138531e-10 -4.6190298e-09 1.9859172e-09 1.6089567e-09 -410.52865 0 Loop time of 0.452939 on 1 procs for 470 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 = -410.527912105 -410.528647488 -410.528647488 Force two-norm initial, final = 0.514292 1.35252e-11 Force max component initial, final = 0.318745 3.95093e-12 Final line search alpha, max atom move = 1 3.95093e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37485 | 0.37485 | 0.37485 | 0.0 | 82.76 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.79 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.13 Other | | 0.0455 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 34 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 : 853769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853769 -410.48721 -410.48721 115.89187 -288.30472 283.70403 352.2763 -410.48721 0 853800 -410.48799 -410.48799 -3.7840655 -0.93727163 -3.2728162 -7.1421087 -410.48799 0 853900 -410.48803 -410.48803 0.052315154 -0.32583183 0.057645258 0.42513204 -410.48803 0 854000 -410.48803 -410.48803 0.021991 -0.066281914 0.00010568442 0.13214923 -410.48803 0 854100 -410.48803 -410.48803 -0.0021920684 -0.0016355241 -0.00083591828 -0.0041047629 -410.48803 0 854200 -410.48803 -410.48803 -1.2648895e-07 -1.5540355e-06 5.0979278e-08 1.1235893e-06 -410.48803 0 854300 -410.48803 -410.48803 -4.6353188e-09 8.616289e-10 -3.7824477e-09 -1.0985138e-08 -410.48803 0 854319 -410.48803 -410.48803 1.176252e-08 2.9661402e-08 3.7401164e-09 1.886043e-09 -410.48803 0 Loop time of 0.618798 on 1 procs for 550 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 = -410.487207637 -410.48803103 -410.48803103 Force two-norm initial, final = 0.473962 2.58555e-11 Force max component initial, final = 0.301229 2.53715e-11 Final line search alpha, max atom move = 1 2.53715e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5354 | 0.5354 | 0.5354 | 0.0 | 86.52 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 2.83 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 2.59 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.04908 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 854319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854319 -410.44878 -410.44878 146.66487 -150.09357 231.89631 358.19188 -410.44878 0 854400 -410.44954 -410.44954 1.5282535 -15.939429 2.8676854 17.656504 -410.44954 0 854500 -410.44954 -410.44954 0.51658425 1.1076571 0.41290676 0.029188915 -410.44954 0 854600 -410.44954 -410.44954 0.29190438 -0.012568093 -0.11985594 1.0081372 -410.44954 0 854700 -410.44954 -410.44954 -0.025410093 -0.019113881 -0.035716571 -0.021399827 -410.44954 0 854787 -410.44954 -410.44954 -0.012135104 -0.010024648 -0.011507858 -0.014872806 -410.44954 0 Loop time of 0.478372 on 1 procs for 468 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 = -410.448782673 -410.449538421 -410.449538421 Force two-norm initial, final = 0.403461 1.82398e-05 Force max component initial, final = 0.306313 1.2718e-05 Final line search alpha, max atom move = 1 1.2718e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40253 | 0.40253 | 0.40253 | 0.0 | 84.15 Neigh | 0.01498 | 0.01498 | 0.01498 | 0.0 | 3.13 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 3.03 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.0457 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 854787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854787 -410.41644 -410.41644 165.74648 -6.7658459 174.21401 329.79128 -410.41644 0 854800 -410.41693 -410.41693 49.57566 -20.019638 15.160322 153.5863 -410.41693 0 854900 -410.41701 -410.41701 -0.080707312 -0.21658531 -0.013451832 -0.01208479 -410.41701 0 855000 -410.41701 -410.41701 -0.053144316 -0.033434497 -0.091591621 -0.034406829 -410.41701 0 855100 -410.41701 -410.41701 -0.019203438 -0.023552193 -0.015643035 -0.018415086 -410.41701 0 855200 -410.41701 -410.41701 1.020369e-05 -0.00010788152 0.00014876438 -1.027179e-05 -410.41701 0 855300 -410.41701 -410.41701 5.3444583e-07 5.7997992e-07 4.8903277e-07 5.3432479e-07 -410.41701 0 855348 -410.41701 -410.41701 7.5228642e-11 -1.2546517e-09 -4.0746772e-09 5.5550148e-09 -410.41701 0 Loop time of 0.526368 on 1 procs for 561 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 = -410.416441968 -410.417012622 -410.417012622 Force two-norm initial, final = 0.333776 1.09567e-11 Force max component initial, final = 0.282056 4.75091e-12 Final line search alpha, max atom move = 1 4.75091e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43855 | 0.43855 | 0.43855 | 0.0 | 83.32 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 3.03 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 3.26 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.14 Other | | 0.05386 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 855348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855348 -410.39312 -410.39312 148.84335 76.407514 109.93154 260.19099 -410.39312 0 855400 -410.39343 -410.39343 -1.9744313 15.375302 -3.9288764 -17.369719 -410.39343 0 855500 -410.39344 -410.39344 2.8714868 2.9347584 2.6197906 3.0599114 -410.39344 0 855600 -410.39344 -410.39344 0.073223128 0.042873634 0.062347635 0.11444812 -410.39344 0 855700 -410.39344 -410.39344 0.01170032 0.028846786 0.024612791 -0.018358617 -410.39344 0 855800 -410.39344 -410.39344 -0.0032571949 -0.0044734124 -0.0025613341 -0.0027368383 -410.39344 0 855900 -410.39344 -410.39344 9.7093489e-08 1.6745269e-07 1.1790641e-07 5.9213667e-09 -410.39344 0 856000 -410.39344 -410.39344 -2.2698909e-08 -4.6682657e-08 5.1675506e-10 -2.1930825e-08 -410.39344 0 856012 -410.39344 -410.39344 -2.5406303e-08 -5.0964226e-09 -4.3098206e-08 -2.8024281e-08 -410.39344 0 Loop time of 0.623133 on 1 procs for 664 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 = -410.393122303 -410.393436495 -410.393436495 Force two-norm initial, final = 0.259898 4.58729e-11 Force max component initial, final = 0.222558 3.68695e-11 Final line search alpha, max atom move = 1 3.68695e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52467 | 0.52467 | 0.52467 | 0.0 | 84.20 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.46 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 3.19 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.0624 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 856012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856012 -410.38105 -410.38105 85.794178 68.070758 38.559759 150.75202 -410.38105 0 856100 -410.38113 -410.38113 2.6476628 0.32770905 4.872722 2.7425573 -410.38113 0 856200 -410.38113 -410.38113 2.3851161 1.4978344 1.6943099 3.9632041 -410.38113 0 856300 -410.38113 -410.38113 0.25732381 0.13071169 -0.18628485 0.8275446 -410.38113 0 856400 -410.38113 -410.38113 -0.021939778 -0.047251541 0.071537057 -0.090104851 -410.38113 0 856497 -410.38113 -410.38113 0.029723851 0.022744754 0.035512904 0.030913895 -410.38113 0 Loop time of 0.633463 on 1 procs for 485 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 = -410.38105056 -410.381134659 -410.381134659 Force two-norm initial, final = 0.148968 4.50997e-05 Force max component initial, final = 0.128962 3.03827e-05 Final line search alpha, max atom move = 1 3.03827e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 82.51 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 4.36 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 2.18 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.06867 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 856497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856497 -410.381 -410.381 -5.0995914 4.1010712 -36.113038 16.713193 -410.381 0 856500 -410.38101 -410.38101 -11.305004 -80.96703 29.806359 17.245661 -410.38101 0 856600 -410.38102 -410.38102 0.04387458 0.41923298 1.3368306 -1.6244398 -410.38102 0 856700 -410.38102 -410.38102 -1.0301368e-05 0.0025898309 -0.00012929178 -0.0024914432 -410.38102 0 856800 -410.38102 -410.38102 0.00035201342 0.00042698897 0.00050273102 0.00012632026 -410.38102 0 856900 -410.38102 -410.38102 3.1470422e-08 -1.1545435e-06 -1.0591042e-06 2.3080589e-06 -410.38102 0 856994 -410.38102 -410.38102 -3.1724071e-09 -1.3958717e-09 -1.6359357e-09 -6.4854139e-09 -410.38102 0 Loop time of 0.447042 on 1 procs for 497 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 = -410.381002293 -410.381018337 -410.381018337 Force two-norm initial, final = 0.0390249 1.49024e-11 Force max component initial, final = 0.0308952 5.54827e-12 Final line search alpha, max atom move = 1 5.54827e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38819 | 0.38819 | 0.38819 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 3.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.13 Other | | 0.04448 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 856994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856994 -410.39183 -410.39183 -90.200002 -39.284242 -107.64572 -123.67004 -410.39183 0 857000 -410.39195 -410.39195 19.189887 20.844859 31.509504 5.2152972 -410.39195 0 857100 -410.39199 -410.39199 0.59168556 -0.304751 0.9635208 1.1162869 -410.39199 0 857200 -410.39199 -410.39199 0.19190665 0.33189694 0.15362398 0.090199035 -410.39199 0 857300 -410.39199 -410.39199 0.10111611 -0.10452166 0.24587626 0.16199373 -410.39199 0 857400 -410.39199 -410.39199 0.00015028185 -0.0014179704 -0.0015438521 0.0034126681 -410.39199 0 857500 -410.39199 -410.39199 5.6521265e-06 5.7524838e-06 5.3132678e-06 5.8906278e-06 -410.39199 0 857600 -410.39199 -410.39199 -7.9303784e-10 -2.7580522e-08 4.0465788e-08 -1.526438e-08 -410.39199 0 857647 -410.39199 -410.39199 -2.8932295e-08 -2.3508348e-08 -3.7881729e-08 -2.5406809e-08 -410.39199 0 Loop time of 0.539008 on 1 procs for 653 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 = -410.391827535 -410.39198736 -410.39198736 Force two-norm initial, final = 0.15456 5.10974e-11 Force max component initial, final = 0.105801 3.24066e-11 Final line search alpha, max atom move = 1 3.24066e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46098 | 0.46098 | 0.46098 | 0.0 | 85.52 Neigh | 0.0072136 | 0.0072136 | 0.0072136 | 0.0 | 1.34 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.0531 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 857647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857647 -410.41146 -410.41146 -145.90171 -7.8349012 -172.1386 -257.73164 -410.41146 0 857700 -410.4119 -410.4119 -3.2746615 8.4810523 -2.5072971 -15.79774 -410.4119 0 857800 -410.41191 -410.41191 0.062380164 -0.11741522 0.20571192 0.098843799 -410.41191 0 857900 -410.41191 -410.41191 -0.0019585568 0.0082452863 -0.0075662408 -0.0065547159 -410.41191 0 858000 -410.41191 -410.41191 -1.7467614e-05 0.0053102583 -0.0097187073 0.0043560462 -410.41191 0 858100 -410.41191 -410.41191 1.0923392e-06 8.1674289e-07 -2.2578324e-06 4.7181072e-06 -410.41191 0 858155 -410.41191 -410.41191 3.341261e-10 2.1015609e-09 2.1289156e-10 -1.3120741e-09 -410.41191 0 Loop time of 0.423538 on 1 procs for 508 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 = -410.411461501 -410.411914149 -410.411914149 Force two-norm initial, final = 0.279214 6.40505e-12 Force max component initial, final = 0.220477 1.89143e-12 Final line search alpha, max atom move = 1 1.89143e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 83.46 Neigh | 0.012506 | 0.012506 | 0.012506 | 0.0 | 2.95 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.31 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.14 Other | | 0.04281 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 858155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858155 -410.43798 -410.43798 -173.91857 84.75446 -230.75879 -375.75138 -410.43798 0 858200 -410.43874 -410.43874 -13.440036 -26.872273 -9.3093133 -4.1385224 -410.43874 0 858300 -410.43878 -410.43878 -9.3663506 -13.957083 -2.3814842 -11.760485 -410.43878 0 858400 -410.43878 -410.43878 0.16953717 0.52035071 -0.03473762 0.022998417 -410.43878 0 858500 -410.43878 -410.43878 -0.00082016216 0.0036621178 -0.0020757089 -0.0040468954 -410.43878 0 858600 -410.43878 -410.43878 0.00011568777 0.00028294689 0.00043276022 -0.00036864378 -410.43878 0 858700 -410.43878 -410.43878 -2.878116e-08 -9.919679e-08 1.1198217e-07 -9.9128864e-08 -410.43878 0 858723 -410.43878 -410.43878 -1.0468397e-09 7.1027139e-09 -3.9989287e-09 -6.2443043e-09 -410.43878 0 Loop time of 0.660909 on 1 procs for 568 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 = -410.437977274 -410.438782103 -410.438782103 Force two-norm initial, final = 0.399463 1.55019e-11 Force max component initial, final = 0.3214 6.07382e-12 Final line search alpha, max atom move = 1 6.07382e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 79.06 Neigh | 0.03678 | 0.03678 | 0.03678 | 0.0 | 5.57 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 2.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.08358 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 858723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858723 -410.46921 -410.46921 -183.06788 191.14759 -284.87171 -455.47951 -410.46921 0 858800 -410.47026 -410.47026 8.6619288 6.4600323 -5.7708425 25.296596 -410.47026 0 858900 -410.4703 -410.4703 -0.43539433 -1.7400633 0.69703124 -0.2631509 -410.4703 0 859000 -410.4703 -410.4703 0.18086396 0.79274999 -0.03898367 -0.21117443 -410.4703 0 859100 -410.4703 -410.4703 0.00089403639 0.00022406817 0.00093382582 0.0015242152 -410.4703 0 859200 -410.4703 -410.4703 1.6897923e-05 1.6438236e-05 2.5108252e-05 9.1472818e-06 -410.4703 0 859300 -410.4703 -410.4703 -1.7426063e-08 -2.9627978e-07 -2.7301934e-07 5.1702093e-07 -410.4703 0 859331 -410.4703 -410.4703 6.3328211e-08 6.4190468e-08 4.5534331e-08 8.0259834e-08 -410.4703 0 Loop time of 0.537815 on 1 procs for 608 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 = -410.469208854 -410.470295629 -410.470295629 Force two-norm initial, final = 0.502621 1.45388e-10 Force max component initial, final = 0.38954 6.86465e-11 Final line search alpha, max atom move = 1 6.86465e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42264 | 0.42264 | 0.42264 | 0.0 | 78.58 Neigh | 0.044628 | 0.044628 | 0.044628 | 0.0 | 8.30 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 3.53 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.05082 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 859331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859331 -410.5015 -410.5015 -173.56099 276.71721 -332.52553 -464.87466 -410.5015 0 859400 -410.50258 -410.50258 1.5911153 4.2315752 3.8317483 -3.2899775 -410.50258 0 859500 -410.50261 -410.50261 -0.34947516 -2.1528692 0.95705968 0.14738408 -410.50261 0 859600 -410.50261 -410.50261 0.51536729 0.71094442 0.42506812 0.41008932 -410.50261 0 859700 -410.50261 -410.50261 0.020647377 0.020376975 0.020908521 0.020656634 -410.50261 0 859800 -410.50261 -410.50261 -7.6326887e-08 -1.7574628e-06 -5.3740565e-07 2.0658878e-06 -410.50261 0 859862 -410.50261 -410.50261 1.3405306e-08 1.5063702e-08 1.5593917e-08 9.5582996e-09 -410.50261 0 Loop time of 0.453897 on 1 procs for 531 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 = -410.501497119 -410.502610016 -410.502610016 Force two-norm initial, final = 0.555936 2.63813e-11 Force max component initial, final = 0.397513 1.33346e-11 Final line search alpha, max atom move = 1 1.33346e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 79.90 Neigh | 0.031712 | 0.031712 | 0.031712 | 0.0 | 6.99 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 3.47 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.0431 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 859862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859862 -410.52883 -410.52883 -137.5075 335.41462 -368.45299 -379.48413 -410.52883 0 859900 -410.52957 -410.52957 -7.7178302 -2.3952791 2.0691819 -22.827393 -410.52957 0 860000 -410.52962 -410.52962 -0.04126886 -1.0405856 -2.593425 3.510204 -410.52962 0 860100 -410.52962 -410.52962 1.1578365 1.9650068 0.18038674 1.3281159 -410.52962 0 860200 -410.52962 -410.52962 0.2213658 0.111027 0.29562359 0.2574468 -410.52962 0 860300 -410.52962 -410.52962 0.0066076322 0.11153607 -0.055924075 -0.035789095 -410.52962 0 860400 -410.52962 -410.52962 0.0025241221 0.00083131248 0.0039554931 0.0027855606 -410.52962 0 860500 -410.52962 -410.52962 0.00099335548 0.00082386125 0.00095893684 0.0011972684 -410.52962 0 860600 -410.52962 -410.52962 -8.910044e-08 -1.0172865e-06 1.3184386e-05 -1.2434401e-05 -410.52962 0 860699 -410.52962 -410.52962 -1.8637606e-08 -5.8298719e-10 -3.108979e-08 -2.424004e-08 -410.52962 0 Loop time of 0.935567 on 1 procs for 837 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 = -410.528833196 -410.529622707 -410.529622707 Force two-norm initial, final = 0.544213 4.15722e-11 Force max component initial, final = 0.324448 2.6584e-11 Final line search alpha, max atom move = 1 2.6584e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81349 | 0.81349 | 0.81349 | 0.0 | 86.95 Neigh | 0.031313 | 0.031313 | 0.031313 | 0.0 | 3.35 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 2.50 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.0664 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 860699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860699 -410.54342 -410.54342 -68.305673 373.93953 -386.23181 -192.62474 -410.54342 0 860700 -410.54353 -410.54353 138.98719 183.92259 80.726059 152.31293 -410.54353 0 860800 -410.54372 -410.54372 -0.61157 -3.8344813 5.7287144 -3.7289431 -410.54372 0 860900 -410.54373 -410.54373 3.7595264 2.1565725 3.2208502 5.9011565 -410.54373 0 861000 -410.54373 -410.54373 -0.44959379 1.0977779 -1.0646496 -1.3819096 -410.54373 0 861100 -410.54373 -410.54373 -0.46689937 -0.68192564 -0.29976824 -0.41900425 -410.54373 0 861200 -410.54373 -410.54373 0.0011442003 0.0049351299 0.0041884279 -0.0056909568 -410.54373 0 861300 -410.54373 -410.54373 -0.006258054 -0.0055569608 -0.0050150952 -0.0082021058 -410.54373 0 861400 -410.54373 -410.54373 -9.9452478e-07 -0.00013239819 6.9868968e-05 5.9545649e-05 -410.54373 0 861500 -410.54373 -410.54373 -3.5043109e-07 -2.8399813e-07 -4.0138236e-07 -3.6591278e-07 -410.54373 0 861548 -410.54373 -410.54373 -6.9752883e-08 3.4252474e-08 -8.4178845e-08 -1.5933228e-07 -410.54373 0 Loop time of 0.686522 on 1 procs for 849 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 = -410.543419106 -410.543729226 -410.543729226 Force two-norm initial, final = 0.491004 1.60959e-10 Force max component initial, final = 0.330179 1.36216e-10 Final line search alpha, max atom move = 1 1.36216e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57945 | 0.57945 | 0.57945 | 0.0 | 84.40 Neigh | 0.019227 | 0.019227 | 0.019227 | 0.0 | 2.80 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.12 Other | | 0.06491 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 861548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861548 -410.53748 -410.53748 28.989043 384.3166 -381.20467 83.855193 -410.53748 0 861600 -410.53766 -410.53766 -0.94313304 -2.5871938 -1.5044624 1.2622571 -410.53766 0 861700 -410.53767 -410.53767 -3.131018 0.82788099 -6.1081125 -4.1128225 -410.53767 0 861800 -410.53767 -410.53767 -0.30515033 0.14944748 0.90278242 -1.9676809 -410.53767 0 861900 -410.53767 -410.53767 -0.27932488 -0.51620462 0.44593759 -0.76770761 -410.53767 0 862000 -410.53767 -410.53767 0.02305052 0.042656727 -0.046685226 0.073180059 -410.53767 0 862100 -410.53767 -410.53767 -0.03311399 -0.066827793 -0.025936377 -0.0065777986 -410.53767 0 862200 -410.53767 -410.53767 0.00014623228 0.00022660096 0.00053826066 -0.00032616479 -410.53767 0 862300 -410.53767 -410.53767 -6.1896355e-05 -4.8398737e-05 -8.832354e-05 -4.8966788e-05 -410.53767 0 862400 -410.53767 -410.53767 5.5171278e-08 9.2659849e-08 4.1925431e-08 3.0928552e-08 -410.53767 0 862410 -410.53767 -410.53767 7.0542706e-09 -2.0491466e-08 2.5265095e-08 1.6389182e-08 -410.53767 0 Loop time of 0.676682 on 1 procs for 862 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 = -410.537484158 -410.537666835 -410.537666835 Force two-norm initial, final = 0.46938 3.64171e-11 Force max component initial, final = 0.328522 2.16049e-11 Final line search alpha, max atom move = 1 2.16049e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57648 | 0.57648 | 0.57648 | 0.0 | 85.19 Neigh | 0.0052638 | 0.0052638 | 0.0052638 | 0.0 | 0.78 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 2.95 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.11 Other | | 0.07406 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 14 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 : 862410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862410 -410.50582 -410.50582 143.54761 360.96302 -351.70466 421.38446 -410.50582 0 862500 -410.50679 -410.50679 6.4480126 4.4273691 4.9412168 9.9754517 -410.50679 0 862600 -410.50681 -410.50681 -1.9392729 -0.019717427 -5.3199293 -0.4781719 -410.50681 0 862700 -410.50681 -410.50681 0.37131431 -0.14583261 0.52983158 0.72994398 -410.50681 0 862800 -410.50681 -410.50681 0.054242493 0.074361544 0.061397387 0.026968549 -410.50681 0 862900 -410.50681 -410.50681 -0.0013322341 -0.00041154518 0.00018981783 -0.003774975 -410.50681 0 863000 -410.50681 -410.50681 1.1753813e-07 -7.4496887e-06 1.6438166e-06 6.1584865e-06 -410.50681 0 863100 -410.50681 -410.50681 1.3702242e-07 1.956025e-07 9.9893089e-08 1.1557166e-07 -410.50681 0 863200 -410.50681 -410.50681 4.9306281e-09 5.186662e-10 -1.7654186e-08 3.1927405e-08 -410.50681 0 863231 -410.50681 -410.50681 -1.9666665e-09 -2.5604766e-09 -3.6098453e-10 -2.9785383e-09 -410.50681 0 Loop time of 1.13836 on 1 procs for 821 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 = -410.505823373 -410.506808319 -410.506808319 Force two-norm initial, final = 0.573169 4.26704e-12 Force max component initial, final = 0.360217 2.54589e-12 Final line search alpha, max atom move = 1 2.54589e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96363 | 0.96363 | 0.96363 | 0.0 | 84.65 Neigh | 0.042995 | 0.042995 | 0.042995 | 0.0 | 3.78 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 1.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.1103 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 863231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863231 -410.448 -410.448 257.07639 304.06216 -301.35754 768.52454 -410.448 0 863300 -410.45079 -410.45079 -5.0888521 -3.3559877 15.126622 -27.037191 -410.45079 0 863400 -410.45089 -410.45089 -2.6908008 -8.2860124 0.81279248 -0.59918247 -410.45089 0 863500 -410.45089 -410.45089 -0.52806778 -1.0193328 -0.030424483 -0.53444609 -410.45089 0 863600 -410.45089 -410.45089 -0.041520208 -0.117769 -0.051526147 0.044734523 -410.45089 0 863700 -410.45089 -410.45089 -0.014254915 -0.0042648603 -0.026795854 -0.011704032 -410.45089 0 863800 -410.45089 -410.45089 0.0013826239 -0.0014279984 0.0053750567 0.0002008133 -410.45089 0 863900 -410.45089 -410.45089 -6.6734324e-05 5.3482848e-05 -0.00040185274 0.00014816692 -410.45089 0 864000 -410.45089 -410.45089 -1.5744101e-07 -1.5554475e-07 -1.5910375e-07 -1.5767452e-07 -410.45089 0 864021 -410.45089 -410.45089 9.1735432e-10 3.6005023e-09 1.1731168e-08 -1.2579607e-08 -410.45089 0 Loop time of 0.682475 on 1 procs for 790 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 = -410.448002048 -410.450887721 -410.450887721 Force two-norm initial, final = 0.780213 2.84833e-11 Force max component initial, final = 0.657045 1.07527e-11 Final line search alpha, max atom move = 1 1.07527e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 83.06 Neigh | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.49 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 3.31 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.13 Other | | 0.06811 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 864021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864021 -410.36853 -410.36853 344.7208 217.60363 -239.4169 1055.9757 -410.36853 0 864100 -410.37371 -410.37371 -5.6789374 -0.5959802 -16.611888 0.17105609 -410.37371 0 864200 -410.37379 -410.37379 0.079763676 0.14484915 0.11020924 -0.015767366 -410.37379 0 864300 -410.37379 -410.37379 -0.19057881 -0.23445112 -0.10756479 -0.22972054 -410.37379 0 864400 -410.37379 -410.37379 -0.29407385 0.36611137 -0.14073488 -1.107598 -410.37379 0 864500 -410.37379 -410.37379 -0.00055471692 -0.00090666663 -0.00080829705 5.0812914e-05 -410.37379 0 864600 -410.37379 -410.37379 1.9354855e-05 6.8337715e-05 -4.9039226e-05 3.8766078e-05 -410.37379 0 864700 -410.37379 -410.37379 3.8047706e-08 9.4268696e-07 -2.96054e-07 -5.3248984e-07 -410.37379 0 864775 -410.37379 -410.37379 1.3625379e-09 1.2217593e-08 2.9047363e-09 -1.1034715e-08 -410.37379 0 Loop time of 1.20702 on 1 procs for 754 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 = -410.368530986 -410.373794051 -410.373794051 Force two-norm initial, final = 0.987838 1.583e-11 Force max component initial, final = 0.90299 1.04509e-11 Final line search alpha, max atom move = 1 1.04509e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99153 | 0.99153 | 0.99153 | 0.0 | 82.15 Neigh | 0.042293 | 0.042293 | 0.042293 | 0.0 | 3.50 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 1.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.07 Other | | 0.1498 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 94 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 : 864775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864775 -410.27431 -410.27431 390.38883 112.34007 -175.5531 1234.3795 -410.27431 0 864800 -410.28102 -410.28102 -41.515338 -3.6886256 -82.839339 -38.018049 -410.28102 0 864900 -410.28145 -410.28145 2.2781789 2.0032726 2.4959602 2.3353039 -410.28145 0 865000 -410.28145 -410.28145 0.52935754 0.33988239 0.95784587 0.29034435 -410.28145 0 865100 -410.28145 -410.28145 0.20521339 0.1377342 0.1876993 0.29020667 -410.28145 0 865200 -410.28145 -410.28145 -0.0088967383 -0.0082750161 -0.0057628605 -0.012652338 -410.28145 0 865300 -410.28145 -410.28145 -3.8124392e-05 -5.6458862e-05 0.00013939921 -0.00019731353 -410.28145 0 865400 -410.28145 -410.28145 -1.8219009e-07 -8.8272224e-08 -2.8396183e-07 -1.7433622e-07 -410.28145 0 865401 -410.28145 -410.28145 2.6198787e-07 4.4025194e-07 4.9237362e-08 2.9647432e-07 -410.28145 0 Loop time of 0.949784 on 1 procs for 626 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 = -410.27430566 -410.281451484 -410.281451484 Force two-norm initial, final = 1.12613 5.3305e-10 Force max component initial, final = 1.05584 3.76747e-10 Final line search alpha, max atom move = 1 3.76747e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 79.75 Neigh | 0.066342 | 0.066342 | 0.066342 | 0.0 | 6.98 Comm | 0.028593 | 0.028593 | 0.028593 | 0.0 | 3.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.0967 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 865401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865401 -410.1718 -410.1718 407.77167 14.851445 -112.68029 1321.1439 -410.1718 0 865500 -410.17996 -410.17996 -16.058921 -28.109098 31.556483 -51.624147 -410.17996 0 865600 -410.17998 -410.17998 -3.3494148 -0.67732735 0.47403132 -9.8449483 -410.17998 0 865700 -410.17998 -410.17998 0.17054811 -0.79446644 0.88689892 0.41921185 -410.17998 0 865800 -410.17998 -410.17998 -0.0069458872 -0.0084393551 -0.00068234481 -0.011715962 -410.17998 0 865900 -410.17998 -410.17998 0.0011103065 0.0011850977 0.00075979242 0.0013860295 -410.17998 0 866000 -410.17998 -410.17998 8.1680895e-06 2.2225265e-05 -2.1549738e-05 2.3828741e-05 -410.17998 0 866041 -410.17998 -410.17998 4.1938879e-06 4.4597138e-06 4.617533e-06 3.5044167e-06 -410.17998 0 Loop time of 0.694705 on 1 procs for 640 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 = -410.171796369 -410.179981453 -410.179981453 Force two-norm initial, final = 1.19749 6.57754e-09 Force max component initial, final = 1.13041 3.95239e-09 Final line search alpha, max atom move = 1 3.95239e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 82.47 Neigh | 0.041548 | 0.041548 | 0.041548 | 0.0 | 5.98 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 2.47 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.06241 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 74 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 : 866041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866041 -410.0669 -410.0669 425.06018 -43.801048 -50.780989 1369.7626 -410.0669 0 866100 -410.0753 -410.0753 -15.513902 -12.046233 -11.631538 -22.863934 -410.0753 0 866200 -410.07552 -410.07552 -0.63074237 -2.7995298 0.46464077 0.44266187 -410.07552 0 866300 -410.07552 -410.07552 0.25052339 0.23191891 0.30489837 0.21475288 -410.07552 0 866400 -410.07552 -410.07552 1.0319487e-06 -9.8811497e-05 -1.2289707e-05 0.00011419705 -410.07552 0 866500 -410.07552 -410.07552 2.2777754e-08 3.903925e-08 6.8233489e-09 2.2470664e-08 -410.07552 0 866512 -410.07552 -410.07552 2.0155547e-08 2.4951503e-08 1.5423762e-08 2.0091376e-08 -410.07552 0 Loop time of 0.370435 on 1 procs for 471 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 = -410.066902422 -410.075522896 -410.075522896 Force two-norm initial, final = 1.23914 3.66045e-11 Force max component initial, final = 1.1724 2.13686e-11 Final line search alpha, max atom move = 1 2.13686e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29198 | 0.29198 | 0.29198 | 0.0 | 78.82 Neigh | 0.031763 | 0.031763 | 0.031763 | 0.0 | 8.57 Comm | 0.012994 | 0.012994 | 0.012994 | 0.0 | 3.51 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.12 Other | | 0.03319 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 866512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866512 -409.96567 -409.96567 445.51486 -59.211181 4.1376636 1391.6181 -409.96567 0 866600 -409.97414 -409.97414 -27.274875 13.486817 -54.491896 -40.819545 -409.97414 0 866700 -409.97418 -409.97418 0.53944663 1.0453314 0.065249307 0.5077592 -409.97418 0 866800 -409.97418 -409.97418 1.1747489 2.5478672 1.3208792 -0.34449953 -409.97418 0 866900 -409.97418 -409.97418 -0.73197307 -0.67449237 -2.7143258 1.1928989 -409.97418 0 867000 -409.97418 -409.97418 -0.31214775 -0.10182095 -0.46659111 -0.36803121 -409.97418 0 867023 -409.97418 -409.97418 0.0011653245 -0.0048093505 0.0040768228 0.0042285012 -409.97418 0 Loop time of 0.402099 on 1 procs for 511 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 = -409.96566883 -409.974184827 -409.974184827 Force two-norm initial, final = 1.25574 1.08801e-05 Force max component initial, final = 1.19152 4.12025e-06 Final line search alpha, max atom move = 1 4.12025e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31879 | 0.31879 | 0.31879 | 0.0 | 79.28 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 7.99 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 3.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.12 Other | | 0.03675 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 867023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867023 -409.87315 -409.87315 442.86769 -63.918525 38.349088 1354.1725 -409.87315 0 867100 -409.8807 -409.8807 -9.3824302 -27.001631 -4.2821881 3.136529 -409.8807 0 867200 -409.88085 -409.88085 -6.1482274 -5.9040398 -3.4414654 -9.0991769 -409.88085 0 867300 -409.88085 -409.88085 -1.888867 -2.060098 -1.1020686 -2.5044344 -409.88085 0 867400 -409.88085 -409.88085 -1.1105863 -1.2654936 -1.1331398 -0.93312542 -409.88085 0 867500 -409.88085 -409.88085 -0.2340672 0.44639863 -0.33973588 -0.80886436 -409.88085 0 867600 -409.88085 -409.88085 -0.1543264 0.5229128 -0.26147123 -0.72442079 -409.88085 0 867700 -409.88085 -409.88085 -0.097125696 0.21741045 -0.15582534 -0.3529622 -409.88085 0 867800 -409.88085 -409.88085 -0.00077764793 -0.010770288 0.0055343344 0.0029030103 -409.88085 0 867813 -409.88085 -409.88085 0.013599118 0.012083205 0.016624638 0.01208951 -409.88085 0 Loop time of 0.6897 on 1 procs for 790 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 = -409.873152363 -409.880854031 -409.880854031 Force two-norm initial, final = 1.21945 2.10594e-05 Force max component initial, final = 1.1599 1.42444e-05 Final line search alpha, max atom move = 1 1.42444e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56968 | 0.56968 | 0.56968 | 0.0 | 82.60 Neigh | 0.028375 | 0.028375 | 0.028375 | 0.0 | 4.11 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.99 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.12 Other | | 0.07009 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 867813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867813 -409.8848 -409.8848 -21.231712 -5.0973784 11.47164 -70.069398 -409.8848 0 867900 -409.88481 -409.88481 -0.041168936 -0.11475798 0.57882096 -0.58756979 -409.88481 0 868000 -409.88481 -409.88481 -0.033992685 -0.025134295 -0.01432259 -0.06252117 -409.88481 0 868100 -409.88481 -409.88481 -3.9505553e-05 -3.5061483e-05 -2.1416347e-05 -6.2038829e-05 -409.88481 0 868200 -409.88481 -409.88481 -8.9747313e-08 2.9841156e-06 3.6165141e-07 -3.615009e-06 -409.88481 0 868300 -409.88481 -409.88481 -2.6439024e-08 -4.6453742e-08 -1.189682e-08 -2.0966511e-08 -409.88481 0 868350 -409.88481 -409.88481 1.0020053e-08 1.4096449e-08 1.5754164e-08 2.095478e-10 -409.88481 0 Loop time of 0.408819 on 1 procs for 537 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 = -409.88479639 -409.884812868 -409.884812868 Force two-norm initial, final = 0.0627749 1.95554e-11 Force max component initial, final = 0.0600397 1.34987e-11 Final line search alpha, max atom move = 1 1.34987e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35042 | 0.35042 | 0.35042 | 0.0 | 85.71 Neigh | 0.0030737 | 0.0030737 | 0.0030737 | 0.0 | 0.75 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.25 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.14 Other | | 0.04138 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 868350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868350 -409.79544 -409.79544 388.84177 -102.00109 38.033008 1230.4934 -409.79544 0 868400 -409.80143 -409.80143 -21.418002 38.945932 -26.932663 -76.267275 -409.80143 0 868500 -409.80163 -409.80163 -1.9247695 -6.3624029 0.027229038 0.5608654 -409.80163 0 868600 -409.80163 -409.80163 -0.40536976 -0.61495267 -0.414472 -0.18668461 -409.80163 0 868700 -409.80163 -409.80163 -0.22490492 -0.51648119 -0.82205509 0.66382153 -409.80163 0 868800 -409.80163 -409.80163 -0.0033023853 -0.028571194 -0.0011562672 0.019820305 -409.80163 0 868900 -409.80163 -409.80163 -0.0002117825 -0.00025261118 -0.00035121485 -3.1521472e-05 -409.80163 0 869000 -409.80163 -409.80163 -4.6281768e-06 -9.1206441e-06 -7.9684072e-06 3.2045209e-06 -409.80163 0 869100 -409.80163 -409.80163 -4.5528315e-07 -6.2829861e-07 -9.1272587e-07 1.7517502e-07 -409.80163 0 869189 -409.80163 -409.80163 -2.5237856e-08 -2.9051629e-08 -6.5995968e-09 -4.0062342e-08 -409.80163 0 Loop time of 0.673973 on 1 procs for 839 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 = -409.79543995 -409.801631903 -409.801631903 Force two-norm initial, final = 1.10906 4.32002e-11 Force max component initial, final = 1.05434 3.43229e-11 Final line search alpha, max atom move = 1 3.43229e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55743 | 0.55743 | 0.55743 | 0.0 | 82.71 Neigh | 0.026009 | 0.026009 | 0.026009 | 0.0 | 3.86 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 3.39 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.06673 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 869189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869189 -409.72436 -409.72436 314.55538 -142.76571 25.374774 1061.0571 -409.72436 0 869200 -409.7282 -409.7282 36.471866 -4.5205176 43.751629 70.184488 -409.7282 0 869300 -409.72893 -409.72893 -1.6093425 -3.9181739 -11.924973 11.01512 -409.72893 0 869400 -409.72893 -409.72893 -1.1526214 -0.8742604 -1.0293755 -1.5542283 -409.72893 0 869500 -409.72893 -409.72893 -1.2321114 -0.55035377 -1.5707689 -1.5752114 -409.72893 0 869600 -409.72893 -409.72893 -0.82622455 -0.8855433 -0.61975535 -0.97337501 -409.72893 0 869700 -409.72893 -409.72893 0.48621109 0.45714612 0.35011075 0.6513764 -409.72893 0 869800 -409.72893 -409.72893 -0.0054530113 0.073362397 -0.011152216 -0.078569215 -409.72893 0 869900 -409.72893 -409.72893 -2.4782896e-05 0.0022969231 -0.0012534523 -0.0011178194 -409.72893 0 870000 -409.72893 -409.72893 2.1544464e-06 3.3700532e-06 8.8739291e-07 2.2058929e-06 -409.72893 0 870100 -409.72893 -409.72893 8.4174984e-09 6.6130554e-09 -3.750185e-08 5.614129e-08 -409.72893 0 870114 -409.72893 -409.72893 -4.9938907e-10 1.5276641e-08 -1.652818e-08 -2.4662864e-10 -409.72893 0 Loop time of 0.773193 on 1 procs for 925 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 = -409.724357734 -409.728931712 -409.728931712 Force two-norm initial, final = 0.96094 1.94232e-11 Force max component initial, final = 0.909468 1.41702e-11 Final line search alpha, max atom move = 1 1.41702e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63631 | 0.63631 | 0.63631 | 0.0 | 82.30 Neigh | 0.032586 | 0.032586 | 0.032586 | 0.0 | 4.21 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 3.38 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.13 Other | | 0.077 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 71 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 : 870114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870114 -409.6633 -409.6633 251.54542 -143.96866 16.782446 881.82246 -409.6633 0 870200 -409.66647 -409.66647 -17.588358 -33.430781 -26.757831 7.4235378 -409.66647 0 870300 -409.66649 -409.66649 0.55759684 0.83696828 0.7582733 0.077548947 -409.66649 0 870400 -409.66649 -409.66649 0.3114927 0.65834555 0.13731822 0.13881434 -409.66649 0 870500 -409.66649 -409.66649 0.031968579 -0.087197252 0.10148816 0.081614828 -409.66649 0 870600 -409.66649 -409.66649 0.0022849743 0.0086229045 0.00034349182 -0.0021114735 -409.66649 0 870700 -409.66649 -409.66649 0.00050942484 0.00042896845 0.00053323829 0.00056606778 -409.66649 0 870800 -409.66649 -409.66649 0.0011174687 0.0017655171 0.00090202777 0.0006848611 -409.66649 0 870900 -409.66649 -409.66649 5.8256771e-08 -1.0519052e-06 1.5232735e-06 -2.9659794e-07 -409.66649 0 870948 -409.66649 -409.66649 9.953603e-09 7.0318776e-09 2.294537e-09 2.0534394e-08 -409.66649 0 Loop time of 1.0352 on 1 procs for 834 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 = -409.663303194 -409.666488081 -409.666488081 Force two-norm initial, final = 0.80206 2.43371e-11 Force max component initial, final = 0.75605 1.76039e-11 Final line search alpha, max atom move = 1 1.76039e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88147 | 0.88147 | 0.88147 | 0.0 | 85.15 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 2.57 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 2.21 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.08 Other | | 0.1033 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15681 ave 15681 max 15681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15681 Ave neighs/atom = 135.181 Neighbor list builds = 63 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 : 870948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870948 -409.61245 -409.61245 210.98645 -94.041383 16.95406 710.04666 -409.61245 0 871000 -409.61451 -409.61451 4.0988347 1.9240146 3.0391464 7.333343 -409.61451 0 871100 -409.61455 -409.61455 -1.1456351 -1.2295826 0.66732566 -2.8746484 -409.61455 0 871200 -409.61455 -409.61455 -0.73079842 -0.46096564 -0.36838875 -1.3630409 -409.61455 0 871300 -409.61455 -409.61455 -0.081621704 -0.15543892 -0.31275976 0.22333357 -409.61455 0 871400 -409.61455 -409.61455 -0.02347234 0.030680004 -0.01993243 -0.081164594 -409.61455 0 871500 -409.61455 -409.61455 -5.1015486e-05 -0.00033172341 -4.2701627e-05 0.00022137858 -409.61455 0 871600 -409.61455 -409.61455 -1.3135225e-06 4.9714787e-06 -7.5133963e-06 -1.3986499e-06 -409.61455 0 871700 -409.61455 -409.61455 -3.0498832e-08 3.8559418e-06 -4.1669011e-06 2.1946274e-07 -409.61455 0 871758 -409.61455 -409.61455 1.6419114e-08 1.329721e-10 -4.0383491e-10 4.9528205e-08 -409.61455 0 Loop time of 0.694312 on 1 procs for 810 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 = -409.612445793 -409.614548481 -409.614548481 Force two-norm initial, final = 0.643841 4.28154e-11 Force max component initial, final = 0.608912 4.24712e-11 Final line search alpha, max atom move = 1 4.24712e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57074 | 0.57074 | 0.57074 | 0.0 | 82.20 Neigh | 0.024317 | 0.024317 | 0.024317 | 0.0 | 3.50 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 3.32 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.12 Other | | 0.0752 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 871758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871758 -409.57259 -409.57259 176.06884 -29.74802 17.914676 540.03987 -409.57259 0 871800 -409.57378 -409.57378 -15.637719 -27.339476 6.8403487 -26.414029 -409.57378 0 871900 -409.57384 -409.57384 4.6551097 4.0367169 7.7270848 2.2015274 -409.57384 0 872000 -409.57384 -409.57384 -0.90562488 -1.5364938 -0.84682501 -0.33355587 -409.57384 0 872100 -409.57384 -409.57384 -0.23390939 -0.38507816 -0.24465509 -0.071994932 -409.57384 0 872200 -409.57384 -409.57384 -0.0010302002 -0.0053437231 0.0055662829 -0.0033131603 -409.57384 0 872300 -409.57384 -409.57384 0.0046557463 0.0028896423 0.0070032291 0.0040743675 -409.57384 0 872400 -409.57384 -409.57384 -2.0100932e-05 -4.9617541e-05 -3.3987796e-05 2.330254e-05 -409.57384 0 872500 -409.57384 -409.57384 1.8978289e-06 2.0015866e-05 -4.3870741e-05 2.9548362e-05 -409.57384 0 872600 -409.57384 -409.57384 -1.3915419e-08 -1.6357737e-08 1.9645166e-08 -4.5033685e-08 -409.57384 0 872639 -409.57384 -409.57384 1.0245767e-08 1.3646992e-08 8.1647826e-09 8.9255273e-09 -409.57384 0 Loop time of 1.16899 on 1 procs for 881 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 = -409.572587078 -409.5738393 -409.5738393 Force two-norm initial, final = 0.487219 1.59175e-11 Force max component initial, final = 0.46321 1.17078e-11 Final line search alpha, max atom move = 1 1.17078e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99423 | 0.99423 | 0.99423 | 0.0 | 85.05 Neigh | 0.028699 | 0.028699 | 0.028699 | 0.0 | 2.46 Comm | 0.041988 | 0.041988 | 0.041988 | 0.0 | 3.59 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.103 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 66 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 : 872639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872639 -409.54475 -409.54475 128.4792 7.9340404 12.672498 364.83107 -409.54475 0 872700 -409.54533 -409.54533 4.1889664 6.3808268 6.8390318 -0.65295942 -409.54533 0 872800 -409.54534 -409.54534 -0.58368207 0.25094802 -1.3804688 -0.62152545 -409.54534 0 872900 -409.54534 -409.54534 -0.54859275 -1.3637802 -0.83197923 0.54998122 -409.54534 0 873000 -409.54534 -409.54534 0.0095553053 0.27358426 -0.036524716 -0.20839363 -409.54534 0 873100 -409.54534 -409.54534 0.1970461 0.177267 0.089924693 0.32394659 -409.54534 0 873200 -409.54534 -409.54534 0.0069776911 -0.018731329 -0.0015056439 0.041170046 -409.54534 0 873300 -409.54534 -409.54534 0.0072057942 0.010380471 0.0031896394 0.0080472719 -409.54534 0 873400 -409.54534 -409.54534 1.2809255e-05 2.6155434e-05 2.2558794e-06 1.0016452e-05 -409.54534 0 873499 -409.54534 -409.54534 1.0258135e-07 -1.3785433e-08 1.4402562e-07 1.7750386e-07 -409.54534 0 Loop time of 1.08849 on 1 procs for 860 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 = -409.544748188 -409.545344091 -409.545344091 Force two-norm initial, final = 0.329336 2.04559e-10 Force max component initial, final = 0.312979 1.52276e-10 Final line search alpha, max atom move = 1 1.52276e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97048 | 0.97048 | 0.97048 | 0.0 | 89.16 Neigh | 0.01646 | 0.01646 | 0.01646 | 0.0 | 1.51 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.25 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.09 Other | | 0.07591 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 873499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873499 -409.53003 -409.53003 67.520392 14.711309 1.4570618 186.39281 -409.53003 0 873500 -409.53004 -409.53004 -55.623262 -70.321458 -76.577297 -19.97103 -409.53004 0 873600 -409.5302 -409.5302 -1.6004418 -2.9584639 -1.4847847 -0.35807676 -409.5302 0 873700 -409.5302 -409.5302 0.0092199224 0.11130485 -0.074592226 -0.0090528582 -409.5302 0 873800 -409.5302 -409.5302 -5.0713201e-05 0.00018240433 3.5173151e-06 -0.00033806125 -409.5302 0 873900 -409.5302 -409.5302 -3.271622e-07 6.5102352e-06 -7.2385943e-06 -2.5312756e-07 -409.5302 0 873948 -409.5302 -409.5302 -5.6054906e-09 2.7373489e-09 -1.8302852e-09 -1.7723535e-08 -409.5302 0 Loop time of 0.450775 on 1 procs for 449 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 = -409.530031511 -409.53019918 -409.53019918 Force two-norm initial, final = 0.169185 1.73557e-11 Force max component initial, final = 0.159921 1.52065e-11 Final line search alpha, max atom move = 1 1.52065e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38187 | 0.38187 | 0.38187 | 0.0 | 84.71 Neigh | 0.0097783 | 0.0097783 | 0.0097783 | 0.0 | 2.17 Comm | 0.017867 | 0.017867 | 0.017867 | 0.0 | 3.96 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.12 Other | | 0.04063 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 873948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873948 -409.52927 -409.52927 4.14689 13.264674 -12.173334 11.349331 -409.52927 0 874000 -409.52928 -409.52928 -3.8110743 -4.2238007 -3.7353386 -3.4740836 -409.52928 0 874100 -409.52928 -409.52928 -0.032463212 -0.1311846 -0.68654333 0.72033829 -409.52928 0 874200 -409.52928 -409.52928 0.2385393 0.1364279 0.31176277 0.26742723 -409.52928 0 874300 -409.52928 -409.52928 -0.013140141 -0.0061676718 -0.0012321977 -0.032020553 -409.52928 0 874400 -409.52928 -409.52928 -0.0007096448 -0.00057387403 -0.00056932685 -0.00098573353 -409.52928 0 874500 -409.52928 -409.52928 -2.7672212e-08 7.9112101e-07 -6.2558038e-07 -2.4855727e-07 -409.52928 0 874598 -409.52928 -409.52928 -1.3272481e-08 2.8602344e-09 -1.18573e-08 -3.0820377e-08 -409.52928 0 Loop time of 0.606282 on 1 procs for 650 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 = -409.529273433 -409.529283363 -409.529283363 Force two-norm initial, final = 0.022672 2.85908e-11 Force max component initial, final = 0.0113816 2.6445e-11 Final line search alpha, max atom move = 1 2.6445e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48323 | 0.48323 | 0.48323 | 0.0 | 79.70 Neigh | 0.0032086 | 0.0032086 | 0.0032086 | 0.0 | 0.53 Comm | 0.030002 | 0.030002 | 0.030002 | 0.0 | 4.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.11 Other | | 0.08905 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 874598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874598 -409.54241 -409.54241 -59.163846 8.8468029 -26.093227 -160.24511 -409.54241 0 874600 -409.54242 -409.54242 -16.367978 -32.305142 -29.813775 13.014984 -409.54242 0 874700 -409.54254 -409.54254 2.0057302 0.27919718 4.8206533 0.91733997 -409.54254 0 874800 -409.54254 -409.54254 -0.18186295 -1.3410728 0.25298191 0.54250206 -409.54254 0 874900 -409.54254 -409.54254 0.45013839 0.55051692 -0.09330323 0.89320147 -409.54254 0 875000 -409.54254 -409.54254 -0.0036157179 -0.053372699 -0.022154993 0.064680539 -409.54254 0 875097 -409.54254 -409.54254 -0.0041504836 0.00052083029 -0.0068829099 -0.0060893713 -409.54254 0 Loop time of 0.597513 on 1 procs for 499 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 = -409.542411568 -409.542541571 -409.542541571 Force two-norm initial, final = 0.147119 8.06436e-06 Force max component initial, final = 0.137497 5.90558e-06 Final line search alpha, max atom move = 1 5.90558e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49348 | 0.49348 | 0.49348 | 0.0 | 82.59 Neigh | 0.012399 | 0.012399 | 0.012399 | 0.0 | 2.08 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 2.43 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.07644 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 875097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875097 -409.56848 -409.56848 -121.21547 5.9309387 -38.178803 -331.39855 -409.56848 0 875100 -409.56858 -409.56858 209.49807 -32.111638 151.58621 509.01963 -409.56858 0 875200 -409.56899 -409.56899 3.3695886 1.2656113 3.330941 5.5122134 -409.56899 0 875300 -409.56899 -409.56899 1.3467249 0.010309102 1.4278108 2.6020546 -409.56899 0 875400 -409.56899 -409.56899 0.97852739 1.9456283 0.59656045 0.39339346 -409.56899 0 875500 -409.569 -409.569 -0.45792471 -0.54011053 -0.56581105 -0.26785255 -409.569 0 875600 -409.569 -409.569 0.24960793 0.17601553 0.30467244 0.26813583 -409.569 0 875700 -409.569 -409.569 0.00039340687 -0.00070874162 0.0022112588 -0.0003222966 -409.569 0 875800 -409.569 -409.569 0.00035252601 0.0010780341 0.00040914384 -0.00042959986 -409.569 0 875900 -409.569 -409.569 -4.0513531e-07 -1.8900005e-07 -6.6416892e-07 -3.6223697e-07 -409.569 0 875925 -409.569 -409.569 1.0676373e-08 5.5898477e-10 -1.1200256e-08 4.2670391e-08 -409.569 0 Loop time of 1.16913 on 1 procs for 828 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568475982 -409.568996148 -409.568996148 Force two-norm initial, final = 0.300784 5.63451e-11 Force max component initial, final = 0.284337 3.66107e-11 Final line search alpha, max atom move = 1 3.66107e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94399 | 0.94399 | 0.94399 | 0.0 | 80.74 Neigh | 0.027144 | 0.027144 | 0.027144 | 0.0 | 2.32 Comm | 0.062627 | 0.062627 | 0.062627 | 0.0 | 5.36 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.07 Other | | 0.1343 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 875925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875925 -409.6064 -409.6064 -172.59202 28.886201 -44.209637 -502.45263 -409.6064 0 876000 -409.60756 -409.60756 -0.0011475402 7.153581 13.022218 -20.179242 -409.60756 0 876100 -409.60756 -409.60756 0.3481644 -0.58124903 0.4914852 1.134257 -409.60756 0 876200 -409.60756 -409.60756 0.23476447 0.24870194 0.14159411 0.31399736 -409.60756 0 876300 -409.60756 -409.60756 -0.10388374 -0.079476208 -0.092667024 -0.13950798 -409.60756 0 876400 -409.60756 -409.60756 0.00010718781 0.00032855046 0.00032460594 -0.00033159296 -409.60756 0 876500 -409.60756 -409.60756 -1.5020386e-06 -2.0262185e-06 -6.2791807e-07 -1.8519794e-06 -409.60756 0 876597 -409.60756 -409.60756 -5.7397154e-09 -7.7935988e-09 -6.7158558e-09 -2.7096916e-09 -409.60756 0 Loop time of 0.614365 on 1 procs for 672 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 = -409.606402527 -409.607560904 -409.607560904 Force two-norm initial, final = 0.454145 1.11194e-11 Force max component initial, final = 0.431049 6.68459e-12 Final line search alpha, max atom move = 1 6.68459e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51464 | 0.51464 | 0.51464 | 0.0 | 83.77 Neigh | 0.019749 | 0.019749 | 0.019749 | 0.0 | 3.21 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.12 Other | | 0.05956 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 42 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 : 876597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876597 -409.6556 -409.6556 -212.85214 78.936123 -41.920065 -675.57249 -409.6556 0 876600 -409.65601 -409.65601 326.71925 -194.07993 284.04204 890.19565 -409.65601 0 876700 -409.65764 -409.65764 4.8640854 1.5570809 4.909382 8.1257934 -409.65764 0 876800 -409.65764 -409.65764 -0.11952691 -0.3138947 0.3731123 -0.41779834 -409.65764 0 876900 -409.65764 -409.65764 -0.1152534 -0.25861639 -0.072424105 -0.014719719 -409.65764 0 877000 -409.65764 -409.65764 0.16119371 0.17572862 0.13336012 0.17449238 -409.65764 0 877100 -409.65764 -409.65764 0.00012301197 -4.8600553e-05 -0.0013271734 0.0017448099 -409.65764 0 877200 -409.65764 -409.65764 3.5286824e-06 2.5312743e-05 -1.0172399e-05 -4.5542964e-06 -409.65764 0 877300 -409.65764 -409.65764 1.2525269e-08 -1.1926035e-08 -9.8940442e-08 1.4844228e-07 -409.65764 0 877400 -409.65764 -409.65764 6.1036062e-09 -3.1974428e-09 1.8863718e-09 1.962189e-08 -409.65764 0 877404 -409.65764 -409.65764 4.8948864e-09 1.1742262e-08 4.873583e-09 -1.9311862e-09 -409.65764 0 Loop time of 0.70512 on 1 procs for 807 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 = -409.655601947 -409.65763873 -409.65763873 Force two-norm initial, final = 0.610512 1.7059e-11 Force max component initial, final = 0.579468 1.00688e-11 Final line search alpha, max atom move = 1 1.00688e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59096 | 0.59096 | 0.59096 | 0.0 | 83.81 Neigh | 0.018161 | 0.018161 | 0.018161 | 0.0 | 2.58 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.27 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.12 Other | | 0.0719 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 877404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877404 -409.716 -409.716 -254.75877 122.04849 -36.201089 -850.12371 -409.716 0 877500 -409.71916 -409.71916 -1.3144275 -27.203554 16.410499 6.8497729 -409.71916 0 877600 -409.71918 -409.71918 -3.5932905 -5.0490876 -0.44232602 -5.2884579 -409.71918 0 877700 -409.71918 -409.71918 0.50223949 0.59282565 -0.83014112 1.7440339 -409.71918 0 877800 -409.71918 -409.71918 -0.00076623695 0.0021228493 -0.0038832863 -0.0005382739 -409.71918 0 877900 -409.71918 -409.71918 6.203376e-08 -7.1961718e-06 5.7930955e-06 1.5891776e-06 -409.71918 0 878000 -409.71918 -409.71918 -1.1258422e-07 2.677764e-07 -5.955572e-08 -5.4597335e-07 -409.71918 0 878054 -409.71918 -409.71918 -6.0431136e-08 -6.6932646e-08 -3.2858082e-08 -8.1502681e-08 -409.71918 0 Loop time of 0.604574 on 1 procs for 650 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 = -409.716001961 -409.719178085 -409.719178085 Force two-norm initial, final = 0.768195 9.48842e-11 Force max component initial, final = 0.729033 6.99004e-11 Final line search alpha, max atom move = 1 6.99004e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49991 | 0.49991 | 0.49991 | 0.0 | 82.69 Neigh | 0.02612 | 0.02612 | 0.02612 | 0.0 | 4.32 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 3.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.13 Other | | 0.0581 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 878054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878054 -409.78801 -409.78801 -309.68555 123.83641 -35.874757 -1017.0183 -409.78801 0 878100 -409.79244 -409.79244 -66.658465 -31.764018 -85.125596 -83.085782 -409.79244 0 878200 -409.79258 -409.79258 -6.1246157 -20.644061 -0.22593857 2.496153 -409.79258 0 878300 -409.79258 -409.79258 -0.39713882 -0.48278709 -0.37227042 -0.33635894 -409.79258 0 878400 -409.79258 -409.79258 -0.093830235 -0.24972439 -0.11360067 0.081834358 -409.79258 0 878500 -409.79258 -409.79258 0.023741257 0.00093781014 -0.034276504 0.10456247 -409.79258 0 878600 -409.79258 -409.79258 0.0050072427 0.0091364416 0.0069347746 -0.0010494882 -409.79258 0 878700 -409.79258 -409.79258 0.0040380101 0.0022962392 0.011154576 -0.0013367848 -409.79258 0 878795 -409.79258 -409.79258 -0.0030779763 -0.0015718604 -0.0012787898 -0.0063832788 -409.79258 0 Loop time of 0.70931 on 1 procs for 741 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 = -409.788012196 -409.792577566 -409.792577566 Force two-norm initial, final = 0.915634 5.79761e-06 Force max component initial, final = 0.871929 5.47333e-06 Final line search alpha, max atom move = 1 5.47333e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 83.41 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 4.27 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 3.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.11 Other | | 0.06465 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 878795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878795 -409.87232 -409.87232 -372.24736 85.915819 -41.875164 -1160.7827 -409.87232 0 878800 -409.87649 -409.87649 -174.62796 -420.42554 173.02603 -276.48437 -409.87649 0 878900 -409.87835 -409.87835 13.069412 35.16244 24.765892 -20.720097 -409.87835 0 879000 -409.87839 -409.87839 0.16037568 -0.42525331 0.63765189 0.26872845 -409.87839 0 879100 -409.87839 -409.87839 -0.65332095 -0.58780143 -0.72354334 -0.64861808 -409.87839 0 879200 -409.87839 -409.87839 -0.001017804 -0.00098159617 -0.0013905739 -0.00068124204 -409.87839 0 879300 -409.87839 -409.87839 -2.0229369e-05 6.8225349e-06 0.00019843702 -0.00026594766 -409.87839 0 879400 -409.87839 -409.87839 -4.5978926e-07 1.633237e-07 -1.1228565e-06 -4.1983501e-07 -409.87839 0 879493 -409.87839 -409.87839 -4.9783409e-09 4.3980341e-09 -7.5479609e-09 -1.1785096e-08 -409.87839 0 Loop time of 0.629709 on 1 procs for 698 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 = -409.872316166 -409.878392855 -409.878392855 Force two-norm initial, final = 1.04132 1.27279e-11 Force max component initial, final = 0.994873 1.0102e-11 Final line search alpha, max atom move = 1 1.0102e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50319 | 0.50319 | 0.50319 | 0.0 | 79.91 Neigh | 0.044102 | 0.044102 | 0.044102 | 0.0 | 7.00 Comm | 0.021317 | 0.021317 | 0.021317 | 0.0 | 3.39 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.06015 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 98 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 : 879493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879493 -409.96905 -409.96905 -418.46225 47.301201 -40.073047 -1262.6149 -409.96905 0 879500 -409.97429 -409.97429 -31.258094 11.693953 -86.446422 -19.021812 -409.97429 0 879600 -409.97644 -409.97644 8.4056385 -20.511789 9.0808613 36.647843 -409.97644 0 879700 -409.97646 -409.97646 -1.7810014 -1.6202235 -3.2059324 -0.51684811 -409.97646 0 879800 -409.97646 -409.97646 0.050049766 -0.18519822 0.074980423 0.2603671 -409.97646 0 879900 -409.97646 -409.97646 -0.07737918 -0.12021576 -0.018387867 -0.093533909 -409.97646 0 880000 -409.97646 -409.97646 -0.034282303 0.1458629 -0.25260289 0.0038930901 -409.97646 0 880100 -409.97646 -409.97646 -0.058341237 -0.097092747 -0.029038968 -0.048891997 -409.97646 0 880200 -409.97646 -409.97646 0.0028827852 -0.014690264 0.0030142196 0.020324401 -409.97646 0 880300 -409.97646 -409.97646 -1.0940579e-06 -3.4371716e-05 -2.8142454e-06 3.3903788e-05 -409.97646 0 880400 -409.97646 -409.97646 -6.9963258e-08 -9.474771e-08 -5.6932687e-08 -5.8209377e-08 -409.97646 0 880500 -409.97646 -409.97646 -1.4170555e-08 -3.7501126e-08 -6.2333688e-09 1.2228305e-09 -409.97646 0 880521 -409.97646 -409.97646 6.7346544e-09 -5.3395541e-09 -3.3545159e-08 5.9088677e-08 -409.97646 0 Loop time of 0.982773 on 1 procs for 1028 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 = -409.969048293 -409.97645922 -409.97645922 Force two-norm initial, final = 1.13218 5.86868e-11 Force max component initial, final = 1.08175 5.06323e-11 Final line search alpha, max atom move = 1 5.06323e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78377 | 0.78377 | 0.78377 | 0.0 | 79.75 Neigh | 0.066401 | 0.066401 | 0.066401 | 0.0 | 6.76 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 3.49 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.12 Other | | 0.09694 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 880521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880521 -410.07641 -410.07641 -430.30979 30.394601 -15.039671 -1306.2843 -410.07641 0 880600 -410.08457 -410.08457 -7.7407687 -12.942136 -34.783413 24.503243 -410.08457 0 880700 -410.08463 -410.08463 -1.4669859 -0.92136256 -1.9580188 -1.5215763 -410.08463 0 880800 -410.08463 -410.08463 -0.95626736 -1.3310685 -0.99849814 -0.53923544 -410.08463 0 880900 -410.08463 -410.08463 -0.049936699 0.1346278 -0.053502119 -0.23093577 -410.08463 0 881000 -410.08463 -410.08463 0.0060955811 -0.022203136 0.076289103 -0.035799224 -410.08463 0 881004 -410.08463 -410.08463 0.035365326 0.072862587 -0.051000088 0.084233478 -410.08463 0 Loop time of 0.412695 on 1 procs for 483 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 = -410.076412452 -410.084629455 -410.084629455 Force two-norm initial, final = 1.17293 0.000105731 Force max component initial, final = 1.11872 7.21522e-05 Final line search alpha, max atom move = 1 7.21522e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33838 | 0.33838 | 0.33838 | 0.0 | 81.99 Neigh | 0.019656 | 0.019656 | 0.019656 | 0.0 | 4.76 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 3.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.0403 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 881004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881004 -410.1899 -410.1899 -408.50857 22.354651 34.000608 -1281.881 -410.1899 0 881100 -410.19813 -410.19813 2.3102612 6.6202273 1.371356 -1.0607996 -410.19813 0 881200 -410.19815 -410.19815 -0.24600214 -0.49165631 -0.65077666 0.40442655 -410.19815 0 881300 -410.19816 -410.19816 -0.0095287933 0.0024230931 0.025487739 -0.056497212 -410.19816 0 881400 -410.19816 -410.19816 -0.0062959712 -0.02006668 0.0073405444 -0.006161778 -410.19816 0 881500 -410.19816 -410.19816 -2.5543476e-07 -2.6582074e-07 -2.634808e-07 -2.3700274e-07 -410.19816 0 881515 -410.19816 -410.19816 1.5013765e-06 2.8145197e-06 3.2487274e-07 1.364737e-06 -410.19816 0 Loop time of 0.471918 on 1 procs for 511 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 = -410.189896046 -410.198155019 -410.198155019 Force two-norm initial, final = 1.1544 2.69629e-09 Force max component initial, final = 1.09739 2.40811e-09 Final line search alpha, max atom move = 1 2.40811e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 78.94 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 7.81 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 3.48 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.11 Other | | 0.0455 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 881515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881515 -410.30263 -410.30263 -363.74237 -0.63895147 97.32806 -1187.9162 -410.30263 0 881600 -410.31005 -410.31005 0.22760949 15.437191 -3.7127005 -11.041662 -410.31005 0 881700 -410.31009 -410.31009 2.4970956 3.8957874 -0.73620429 4.3317035 -410.31009 0 881800 -410.3101 -410.3101 1.3007897 0.86163867 1.8554398 1.1852905 -410.3101 0 881900 -410.3101 -410.3101 1.3117804 1.4767334 1.1637703 1.2948374 -410.3101 0 882000 -410.3101 -410.3101 -0.048902684 0.017063231 0.0011044408 -0.16487572 -410.3101 0 882100 -410.3101 -410.3101 -0.26806072 -0.29595795 -0.30163642 -0.2065878 -410.3101 0 882200 -410.3101 -410.3101 0.00090115669 -0.0029983072 -0.011207863 0.01690964 -410.3101 0 882249 -410.3101 -410.3101 9.5268568e-05 0.00068370607 0.00051512581 -0.00091302617 -410.3101 0 Loop time of 0.635526 on 1 procs for 734 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 = -410.302626312 -410.310096302 -410.310096302 Force two-norm initial, final = 1.0762 4.8108e-06 Force max component initial, final = 1.01659 1.31096e-06 Final line search alpha, max atom move = 1 1.31096e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51785 | 0.51785 | 0.51785 | 0.0 | 81.48 Neigh | 0.033399 | 0.033399 | 0.033399 | 0.0 | 5.26 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 3.40 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.06176 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 882249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882249 -410.40638 -410.40638 -304.62429 -49.271898 164.84339 -1029.4444 -410.40638 0 882300 -410.41217 -410.41217 -18.755522 -12.761872 -15.478354 -28.02634 -410.41217 0 882400 -410.41232 -410.41232 13.464846 -5.2167901 21.419461 24.191869 -410.41232 0 882500 -410.41233 -410.41233 -0.92856507 -0.006370854 -0.98404101 -1.7952833 -410.41233 0 882600 -410.41233 -410.41233 -0.5471134 -0.61330755 -0.50361056 -0.52442207 -410.41233 0 882700 -410.41233 -410.41233 -0.0015403355 0.0085733801 -0.027472243 0.014277857 -410.41233 0 882800 -410.41233 -410.41233 -0.00058612565 0.0052587595 -0.0036605399 -0.0033565966 -410.41233 0 882900 -410.41233 -410.41233 3.2627941e-05 1.2934618e-05 1.811906e-05 6.6830144e-05 -410.41233 0 883000 -410.41233 -410.41233 1.3728886e-09 4.0816899e-08 -1.1335456e-07 7.6656323e-08 -410.41233 0 883100 -410.41233 -410.41233 8.6869242e-09 8.3806178e-09 1.174893e-08 5.9312252e-09 -410.41233 0 883104 -410.41233 -410.41233 -1.2206001e-09 -4.4040496e-09 3.4411475e-09 -2.6988981e-09 -410.41233 0 Loop time of 0.888434 on 1 procs for 855 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 = -410.406377751 -410.412327891 -410.412327891 Force two-norm initial, final = 0.944976 7.5084e-12 Force max component initial, final = 0.88071 3.76637e-12 Final line search alpha, max atom move = 1 3.76637e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73989 | 0.73989 | 0.73989 | 0.0 | 83.28 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 4.67 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 3.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.07916 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 90 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 : 883104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883104 -410.49289 -410.49289 -236.20647 -120.51708 229.16239 -817.26472 -410.49289 0 883200 -410.49683 -410.49683 10.844131 12.143829 29.583732 -9.1951667 -410.49683 0 883300 -410.49687 -410.49687 3.6879061 6.5549952 3.5810851 0.92763795 -410.49687 0 883400 -410.49688 -410.49688 1.4700592 -0.19636778 1.7765388 2.8300066 -410.49688 0 883500 -410.49688 -410.49688 0.078344706 -0.20207859 0.068763136 0.36834957 -410.49688 0 883600 -410.49688 -410.49688 -0.0041410932 0.021266578 -0.019131681 -0.014558177 -410.49688 0 883631 -410.49688 -410.49688 0.0031222888 0.005409495 0.0040763567 -0.00011898514 -410.49688 0 Loop time of 0.538169 on 1 procs for 527 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 = -410.492888108 -410.496877841 -410.496877841 Force two-norm initial, final = 0.776289 8.47726e-06 Force max component initial, final = 0.699018 4.62584e-06 Final line search alpha, max atom move = 1 4.62584e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39105 | 0.39105 | 0.39105 | 0.0 | 72.66 Neigh | 0.073011 | 0.073011 | 0.073011 | 0.0 | 13.57 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 5.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04322 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 138 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 : 883631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883631 -410.55543 -410.55543 -161.96473 -203.08812 284.79488 -567.60094 -410.55543 0 883700 -410.55747 -410.55747 19.115088 29.865801 18.031211 9.4482517 -410.55747 0 883800 -410.55749 -410.55749 0.93390695 -0.89515202 3.5949296 0.10194332 -410.55749 0 883900 -410.5575 -410.5575 0.97597004 2.3775497 -1.1204589 1.6708193 -410.5575 0 884000 -410.5575 -410.5575 1.7100156 0.97211425 2.4454712 1.7124613 -410.5575 0 884100 -410.5575 -410.5575 -0.06303957 -0.085182128 0.13103465 -0.23497124 -410.5575 0 884200 -410.5575 -410.5575 -0.021475105 -0.02771777 -0.11409829 0.077390747 -410.5575 0 884291 -410.5575 -410.5575 0.089068236 0.02510478 0.12988512 0.11221481 -410.5575 0 Loop time of 0.573793 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 = -410.555429583 -410.557496096 -410.557496096 Force two-norm initial, final = 0.598979 0.000156476 Force max component initial, final = 0.48539 0.00011103 Final line search alpha, max atom move = 1 0.00011103 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4739 | 0.4739 | 0.4739 | 0.0 | 82.59 Neigh | 0.022878 | 0.022878 | 0.022878 | 0.0 | 3.99 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.30 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.05724 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 50 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 : 884291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884291 -410.59044 -410.59044 -85.863052 -281.96319 328.8068 -304.43277 -410.59044 0 884300 -410.59098 -410.59098 -33.34857 -74.239009 -31.024848 5.2181463 -410.59098 0 884400 -410.59113 -410.59113 -1.3850457 11.417908 -8.2121604 -7.3608843 -410.59113 0 884500 -410.59114 -410.59114 0.25062647 2.3815727 -1.3155641 -0.3141292 -410.59114 0 884600 -410.59114 -410.59114 -1.3209557 -1.1633594 -2.8613781 0.06187051 -410.59114 0 884700 -410.59114 -410.59114 -0.13973774 -0.012032896 -0.3691581 -0.038022218 -410.59114 0 884800 -410.59114 -410.59114 -0.00072293235 0.0033577437 -0.0025554736 -0.0029710671 -410.59114 0 884900 -410.59114 -410.59114 -0.00012114899 -0.00017253921 8.0399655e-06 -0.00019894772 -410.59114 0 885000 -410.59114 -410.59114 2.0228621e-06 6.8583487e-06 -4.9310763e-06 4.1413141e-06 -410.59114 0 885100 -410.59114 -410.59114 4.5317194e-08 -1.4874681e-08 1.1383199e-07 3.6994269e-08 -410.59114 0 885156 -410.59114 -410.59114 -1.6962214e-10 1.0243552e-10 -2.1372925e-09 1.5259906e-09 -410.59114 0 Loop time of 0.773818 on 1 procs for 865 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 = -410.590443261 -410.591138883 -410.591138883 Force two-norm initial, final = 0.464382 4.49659e-12 Force max component initial, final = 0.281149 1.82685e-12 Final line search alpha, max atom move = 1 1.82685e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63254 | 0.63254 | 0.63254 | 0.0 | 81.74 Neigh | 0.036447 | 0.036447 | 0.036447 | 0.0 | 4.71 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 3.36 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.12 Other | | 0.07772 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 885156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885156 -410.59856 -410.59856 -16.774287 -345.36444 356.72351 -61.681932 -410.59856 0 885200 -410.5987 -410.5987 0.12506587 -0.96804516 0.51050058 0.83274218 -410.5987 0 885300 -410.5987 -410.5987 -0.43666658 -0.27378249 0.082769439 -1.1189867 -410.5987 0 885400 -410.5987 -410.5987 -0.45937169 -0.22605326 -0.12049343 -1.0315684 -410.5987 0 885500 -410.5987 -410.5987 -0.083371386 0.088343362 -0.034398539 -0.30405898 -410.5987 0 885600 -410.5987 -410.5987 -0.0062596909 -0.0039931101 -0.00098627894 -0.013799684 -410.5987 0 885700 -410.5987 -410.5987 -2.2147523e-05 -0.00061647095 5.3388793e-05 0.00049663959 -410.5987 0 885800 -410.5987 -410.5987 -3.0801653e-07 -3.1673467e-07 2.5864278e-06 -3.1937427e-06 -410.5987 0 885900 -410.5987 -410.5987 -7.098372e-08 -7.2359705e-08 -5.7471679e-08 -8.3119774e-08 -410.5987 0 885928 -410.5987 -410.5987 -1.572807e-08 -1.9099038e-07 2.901991e-08 1.1478626e-07 -410.5987 0 Loop time of 0.643424 on 1 procs for 772 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 = -410.598561062 -410.598698739 -410.598698739 Force two-norm initial, final = 0.428817 3.47646e-10 Force max component initial, final = 0.305 1.63342e-10 Final line search alpha, max atom move = 1 1.63342e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54827 | 0.54827 | 0.54827 | 0.0 | 85.21 Neigh | 0.0063589 | 0.0063589 | 0.0063589 | 0.0 | 0.99 Comm | 0.020866 | 0.020866 | 0.020866 | 0.0 | 3.24 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.13 Other | | 0.06697 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 Neighbor list builds = 12 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 : 885928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885928 -410.58423 -410.58423 36.411692 -385.6156 365.05972 129.79096 -410.58423 0 886000 -410.58445 -410.58445 7.6344132 8.2997874 5.5881261 9.0153261 -410.58445 0 886100 -410.58445 -410.58445 -0.51875644 0.86590334 -0.7935429 -1.6286298 -410.58445 0 886200 -410.58445 -410.58445 -0.20505282 0.33005421 -0.60172362 -0.34348905 -410.58445 0 886300 -410.58445 -410.58445 -0.20062279 -0.38176491 -0.11244558 -0.10765788 -410.58445 0 886400 -410.58445 -410.58445 -0.080808154 -0.081802451 -0.069082013 -0.091539999 -410.58445 0 886500 -410.58445 -410.58445 -0.012227585 -0.012480369 -0.010430919 -0.013771467 -410.58445 0 886600 -410.58445 -410.58445 -0.00021414969 -0.00021905125 -0.00020089073 -0.0002225071 -410.58445 0 886601 -410.58445 -410.58445 0.00018623066 0.00018428228 0.00016784009 0.00020656961 -410.58445 0 Loop time of 0.575895 on 1 procs for 673 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 = -410.584229855 -410.584449084 -410.584449084 Force two-norm initial, final = 0.46967 4.05483e-07 Force max component initial, final = 0.329699 1.76608e-07 Final line search alpha, max atom move = 1 1.76608e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47725 | 0.47725 | 0.47725 | 0.0 | 82.87 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 3.58 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 3.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05805 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 44 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 : 886601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886601 -410.55406 -410.55406 71.867081 -395.7117 352.69426 258.61868 -410.55406 0 886700 -410.5546 -410.5546 2.6600474 -0.056347788 1.7687012 6.2677888 -410.5546 0 886800 -410.5546 -410.5546 0.90244499 1.8352138 -0.67713202 1.5492532 -410.5546 0 886900 -410.5546 -410.5546 0.7264386 1.6594821 0.82343396 -0.30360031 -410.5546 0 887000 -410.5546 -410.5546 0.018410434 -0.18109322 0.0078086955 0.22851583 -410.5546 0 887100 -410.5546 -410.5546 -1.3301393e-05 9.1428021e-05 -0.00010857699 -2.2755213e-05 -410.5546 0 887200 -410.5546 -410.5546 -4.2423804e-07 -1.7339665e-06 6.0220831e-07 -1.4095593e-07 -410.5546 0 887241 -410.5546 -410.5546 1.0001047e-06 1.3815165e-06 7.5257705e-07 8.6622062e-07 -410.5546 0 Loop time of 0.558087 on 1 procs for 640 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 = -410.554061628 -410.554599588 -410.554599588 Force two-norm initial, final = 0.512306 1.53864e-09 Force max component initial, final = 0.338339 1.18168e-09 Final line search alpha, max atom move = 1 1.18168e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47253 | 0.47253 | 0.47253 | 0.0 | 84.67 Neigh | 0.0078249 | 0.0078249 | 0.0078249 | 0.0 | 1.40 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.13 Other | | 0.05893 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 18 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 : 887241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887241 -410.51511 -410.51511 96.349259 -366.46274 322.03018 333.48034 -410.51511 0 887300 -410.51589 -410.51589 6.6252937 0.030486789 -4.4304185 24.275813 -410.51589 0 887400 -410.5159 -410.5159 1.2453373 0.70189393 2.6823668 0.35175134 -410.5159 0 887500 -410.5159 -410.5159 -0.10774803 0.1596163 0.30521536 -0.78807575 -410.5159 0 887600 -410.5159 -410.5159 0.34691408 0.48866919 0.32841628 0.22365678 -410.5159 0 887700 -410.5159 -410.5159 5.2719222e-05 0.00089735384 0.00022990995 -0.00096910612 -410.5159 0 887800 -410.5159 -410.5159 -0.00037077641 -0.00019998564 -0.00042035906 -0.00049198454 -410.5159 0 887809 -410.5159 -410.5159 3.9430831e-05 3.2618932e-05 1.8880154e-05 6.6793408e-05 -410.5159 0 Loop time of 0.485645 on 1 procs for 568 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 = -410.515112768 -410.515901625 -410.515901625 Force two-norm initial, final = 0.518204 1.53863e-07 Force max component initial, final = 0.313347 5.71067e-08 Final line search alpha, max atom move = 1 5.71067e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39688 | 0.39688 | 0.39688 | 0.0 | 81.72 Neigh | 0.023867 | 0.023867 | 0.023867 | 0.0 | 4.91 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 3.34 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.12 Other | | 0.04797 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 887809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887809 -410.47377 -410.47377 122.05071 -280.56076 278.42372 368.28915 -410.47377 0 887900 -410.47463 -410.47463 4.6656589 9.3143036 -1.4367453 6.1194182 -410.47463 0 888000 -410.47463 -410.47463 -0.21906799 -0.31550188 -0.038541386 -0.30316069 -410.47463 0 888100 -410.47463 -410.47463 -0.1127025 -0.38265102 0.12906787 -0.084524349 -410.47463 0 888200 -410.47463 -410.47463 0.025661556 -0.0077969499 0.04018934 0.044592277 -410.47463 0 888300 -410.47463 -410.47463 0.00089340381 -0.00037648949 0.0017510658 0.0013056351 -410.47463 0 888400 -410.47463 -410.47463 5.30607e-07 4.4565848e-07 -3.0085207e-07 1.4470146e-06 -410.47463 0 888500 -410.47463 -410.47463 -8.2128669e-08 -9.4550675e-08 -8.127812e-08 -7.0557213e-08 -410.47463 0 Loop time of 0.578867 on 1 procs for 691 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 = -410.473767998 -410.474633748 -410.474633748 Force two-norm initial, final = 0.477948 1.35854e-10 Force max component initial, final = 0.31493 8.0878e-11 Final line search alpha, max atom move = 1 8.0878e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47875 | 0.47875 | 0.47875 | 0.0 | 82.70 Neigh | 0.023184 | 0.023184 | 0.023184 | 0.0 | 4.01 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.29 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05709 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 53 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 : 888500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888500 -410.43508 -410.43508 151.3785 -143.20387 227.18027 370.1591 -410.43508 0 888600 -410.43586 -410.43586 0.21590771 0.86021608 1.3071779 -1.5196708 -410.43586 0 888700 -410.43587 -410.43587 0.8374136 0.73255828 1.4093863 0.37029622 -410.43587 0 888800 -410.43587 -410.43587 -0.010213886 -0.17184812 0.020231465 0.120975 -410.43587 0 888900 -410.43587 -410.43587 0.0014883302 -0.00097101978 -0.0099873326 0.015423343 -410.43587 0 889000 -410.43587 -410.43587 1.0598751e-06 1.944347e-05 1.1605721e-06 -1.7424417e-05 -410.43587 0 889100 -410.43587 -410.43587 -7.4099188e-09 -1.364309e-08 1.7283976e-08 -2.5870642e-08 -410.43587 0 889200 -410.43587 -410.43587 1.3940491e-09 1.0231127e-08 -1.7827015e-09 -4.2662784e-09 -410.43587 0 889202 -410.43587 -410.43587 8.132449e-10 1.5250674e-09 2.4408543e-10 6.7058184e-10 -410.43587 0 Loop time of 0.589217 on 1 procs for 702 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 = -410.435082626 -410.435865509 -410.435865509 Force two-norm initial, final = 0.408087 2.82093e-12 Force max component initial, final = 0.316557 1.30454e-12 Final line search alpha, max atom move = 1 1.30454e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4938 | 0.4938 | 0.4938 | 0.0 | 83.81 Neigh | 0.015607 | 0.015607 | 0.015607 | 0.0 | 2.65 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 3.25 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.13 Other | | 0.05975 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 889202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889202 -410.40279 -410.40279 168.20411 -2.6372798 170.38707 336.86253 -410.40279 0 889300 -410.40337 -410.40337 10.445232 -5.7362367 26.051861 11.02007 -410.40337 0 889400 -410.40337 -410.40337 0.85005666 0.60878863 1.8160687 0.12531265 -410.40337 0 889500 -410.40337 -410.40337 0.6155197 1.3080854 0.42380502 0.11466872 -410.40337 0 889600 -410.40337 -410.40337 -0.092395924 -0.21023895 -0.092044517 0.025095698 -410.40337 0 889700 -410.40337 -410.40337 -0.002049231 -0.0021744843 -0.0016633491 -0.0023098596 -410.40337 0 889800 -410.40337 -410.40337 -5.9671721e-06 -2.4603322e-07 5.5262021e-05 -7.2917504e-05 -410.40337 0 889833 -410.40337 -410.40337 -1.4647697e-05 -7.1850979e-05 -4.5560731e-05 7.3468619e-05 -410.40337 0 Loop time of 0.575967 on 1 procs for 631 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 = -410.402790658 -410.403372946 -410.403372946 Force two-norm initial, final = 0.33768 9.67138e-08 Force max component initial, final = 0.288115 6.28362e-08 Final line search alpha, max atom move = 1 6.28362e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47792 | 0.47792 | 0.47792 | 0.0 | 82.98 Neigh | 0.019053 | 0.019053 | 0.019053 | 0.0 | 3.31 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 3.34 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.0589 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 48 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 : 889833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889833 -410.37974 -410.37974 149.01402 77.317913 107.19507 262.52907 -410.37974 0 889900 -410.38005 -410.38005 5.1890242 5.6195486 10.025016 -0.077491822 -410.38005 0 890000 -410.38005 -410.38005 1.3025175 1.5120827 0.23339222 2.1620777 -410.38005 0 890100 -410.38005 -410.38005 1.7165826 -0.46647074 2.0624146 3.5538039 -410.38005 0 890200 -410.38005 -410.38005 -1.5003349 -2.5244852 0.42376186 -2.4002814 -410.38005 0 890300 -410.38005 -410.38005 -0.12711398 -0.35627205 -0.053614605 0.028544728 -410.38005 0 890400 -410.38005 -410.38005 -0.0071684101 -0.00032832574 -0.010287955 -0.010888949 -410.38005 0 890500 -410.38005 -410.38005 -0.00028954164 -0.00022307974 -0.00081795168 0.00017240651 -410.38005 0 890600 -410.38005 -410.38005 1.7976064e-06 1.3693144e-06 2.2999051e-06 1.7235997e-06 -410.38005 0 890641 -410.38005 -410.38005 8.8647496e-08 1.3634787e-07 3.7822564e-08 9.1772057e-08 -410.38005 0 Loop time of 0.676395 on 1 procs for 808 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 = -410.379738222 -410.380052977 -410.380052977 Force two-norm initial, final = 0.260972 1.59727e-10 Force max component initial, final = 0.224567 1.16641e-10 Final line search alpha, max atom move = 1 1.16641e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57077 | 0.57077 | 0.57077 | 0.0 | 84.38 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.11 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 3.29 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.06812 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 890641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890641 -410.36802 -410.36802 84.350361 66.462254 36.965143 149.62369 -410.36802 0 890700 -410.3681 -410.3681 -1.4106528 -0.40676403 -1.8060929 -2.0191014 -410.3681 0 890800 -410.3681 -410.3681 -1.8893339 -1.1132549 -2.8437333 -1.7110134 -410.3681 0 890900 -410.3681 -410.3681 -0.4631606 -1.4312951 -0.061755685 0.10356894 -410.3681 0 891000 -410.3681 -410.3681 0.46808181 0.29406636 0.46019193 0.64998714 -410.3681 0 891100 -410.3681 -410.3681 -0.31410754 -0.32196764 -0.2997344 -0.32062057 -410.3681 0 891200 -410.3681 -410.3681 -0.066801319 -0.12610025 -0.020932535 -0.053371168 -410.3681 0 891300 -410.3681 -410.3681 -0.021760302 -0.042882815 -0.041702983 0.019304891 -410.3681 0 891400 -410.3681 -410.3681 0.024932745 -0.01173153 0.13312327 -0.046593503 -410.3681 0 891500 -410.3681 -410.3681 1.373227e-05 0.00030975627 5.1421415e-06 -0.0002737016 -410.3681 0 891600 -410.3681 -410.3681 -3.1423218e-08 3.534441e-08 1.3177536e-07 -2.6138942e-07 -410.3681 0 891700 -410.3681 -410.3681 5.6998374e-10 7.1540857e-10 -2.1439223e-09 3.138465e-09 -410.3681 0 891759 -410.3681 -410.3681 -3.3834324e-10 8.6473049e-10 -9.2636197e-10 -9.5339823e-10 -410.3681 0 Loop time of 0.976334 on 1 procs for 1118 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 = -410.368019302 -410.368100907 -410.368100907 Force two-norm initial, final = 0.147174 1.81686e-12 Force max component initial, final = 0.128002 8.1563e-13 Final line search alpha, max atom move = 1 8.1563e-13 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82803 | 0.82803 | 0.82803 | 0.0 | 84.81 Neigh | 0.0066268 | 0.0066268 | 0.0066268 | 0.0 | 0.68 Comm | 0.030547 | 0.030547 | 0.030547 | 0.0 | 3.13 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.03 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.13 Other | | 0.1096 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 891759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891759 -410.3683 -410.3683 -7.1633795 1.4376045 -36.510545 13.582802 -410.3683 0 891800 -410.36832 -410.36832 -3.5010415 -4.3103895 -1.6741776 -4.5185574 -410.36832 0 891900 -410.36832 -410.36832 -0.16826836 0.5324383 -0.96265589 -0.07458749 -410.36832 0 892000 -410.36832 -410.36832 0.13146082 0.84288481 0.019210073 -0.46771243 -410.36832 0 892100 -410.36832 -410.36832 0.22678459 0.43589909 -0.15847046 0.40292515 -410.36832 0 892200 -410.36832 -410.36832 0.013183453 0.016266987 0.0099063456 0.013377025 -410.36832 0 892300 -410.36832 -410.36832 1.2795845e-07 4.3985419e-08 1.7873925e-07 1.6115068e-07 -410.36832 0 892373 -410.36832 -410.36832 1.0182717e-08 9.0076443e-09 6.1075159e-09 1.5432991e-08 -410.36832 0 Loop time of 0.547163 on 1 procs for 614 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 = -410.368301171 -410.368318359 -410.368318359 Force two-norm initial, final = 0.038671 2.07905e-11 Force max component initial, final = 0.0312365 1.32034e-11 Final line search alpha, max atom move = 1 1.32034e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46672 | 0.46672 | 0.46672 | 0.0 | 85.30 Neigh | 0.00455 | 0.00455 | 0.00455 | 0.0 | 0.83 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.05748 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 892373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892373 -410.37945 -410.37945 -91.146181 -40.073788 -106.34387 -127.02089 -410.37945 0 892400 -410.37961 -410.37961 -4.1234221 9.3264454 -0.8716299 -20.825082 -410.37961 0 892500 -410.37961 -410.37961 0.94099328 1.4865783 0.53519472 0.80120677 -410.37961 0 892600 -410.37961 -410.37961 0.80616566 1.0706232 0.41039736 0.93747638 -410.37961 0 892700 -410.37961 -410.37961 0.33855012 0.59029547 0.15680456 0.26855033 -410.37961 0 892800 -410.37961 -410.37961 0.098921507 0.14924588 0.076589282 0.07092936 -410.37961 0 892900 -410.37961 -410.37961 0.00092907813 -0.00677107 -0.016943031 0.026501335 -410.37961 0 893000 -410.37961 -410.37961 0.002743495 0.003147598 0.0020833991 0.002999488 -410.37961 0 893100 -410.37961 -410.37961 1.4317401e-06 3.223084e-05 1.3048611e-05 -4.0984231e-05 -410.37961 0 893200 -410.37961 -410.37961 5.7961617e-08 -1.4361665e-07 -2.3217098e-08 3.407186e-07 -410.37961 0 893291 -410.37961 -410.37961 1.000712e-08 -1.2537339e-08 1.5069039e-09 4.1051795e-08 -410.37961 0 Loop time of 0.953965 on 1 procs for 918 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379447251 -410.379613424 -410.379613424 Force two-norm initial, final = 0.15644 3.81636e-11 Force max component initial, final = 0.108672 3.51205e-11 Final line search alpha, max atom move = 1 3.51205e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81434 | 0.81434 | 0.81434 | 0.0 | 85.36 Neigh | 0.0059166 | 0.0059166 | 0.0059166 | 0.0 | 0.62 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 3.86 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.10 Other | | 0.09574 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 893291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893291 -410.39947 -410.39947 -145.08356 -6.2159832 -168.91771 -260.11698 -410.39947 0 893300 -410.39986 -410.39986 86.575929 52.916684 166.9136 39.897497 -410.39986 0 893400 -410.39993 -410.39993 -3.5833193 -2.3632215 2.9631156 -11.349852 -410.39993 0 893500 -410.39993 -410.39993 -0.91994 0.68242242 -2.2292508 -1.2129916 -410.39993 0 893600 -410.39994 -410.39994 -0.55236648 -0.014206926 -0.65168027 -0.99121225 -410.39994 0 893700 -410.39994 -410.39994 -0.088845433 0.012841519 -0.091317837 -0.18805998 -410.39994 0 893800 -410.39994 -410.39994 -0.0064596094 -0.005940982 -0.01230909 -0.0011287565 -410.39994 0 893900 -410.39994 -410.39994 -0.0022695475 -0.0058371819 -0.0021522229 0.0011807622 -410.39994 0 894000 -410.39994 -410.39994 -0.0011528189 -0.0012122359 -0.0013190878 -0.00092713309 -410.39994 0 894081 -410.39994 -410.39994 2.9183067e-07 2.228668e-06 -1.3839336e-06 3.0757613e-08 -410.39994 0 Loop time of 0.832643 on 1 procs for 790 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399473139 -410.39993538 -410.39993538 Force two-norm initial, final = 0.279736 5.05904e-09 Force max component initial, final = 0.222525 1.90632e-09 Final line search alpha, max atom move = 1 1.90632e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70423 | 0.70423 | 0.70423 | 0.0 | 84.58 Neigh | 0.015133 | 0.015133 | 0.015133 | 0.0 | 1.82 Comm | 0.048006 | 0.048006 | 0.048006 | 0.0 | 5.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.06431 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 894081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894081 -410.42649 -410.42649 -172.15649 86.585295 -225.80481 -377.24996 -410.42649 0 894100 -410.42721 -410.42721 6.3244468 18.037799 5.9146032 -4.9790612 -410.42721 0 894200 -410.42731 -410.42731 -0.72163739 -6.2455887 -1.0696872 5.1503637 -410.42731 0 894300 -410.42731 -410.42731 0.0072575187 -0.011322227 0.094279524 -0.061184741 -410.42731 0 894400 -410.42731 -410.42731 4.8910802e-05 9.0720112e-05 0.00011098651 -5.4974213e-05 -410.42731 0 894412 -410.42731 -410.42731 0.00024982764 0.00036052013 0.00032536614 6.3596645e-05 -410.42731 0 Loop time of 0.301098 on 1 procs for 331 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 = -410.42649089 -410.427308343 -410.427308343 Force two-norm initial, final = 0.399089 7.38783e-07 Force max component initial, final = 0.322693 3.08307e-07 Final line search alpha, max atom move = 1 3.08307e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23746 | 0.23746 | 0.23746 | 0.0 | 78.86 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 7.84 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.13 Other | | 0.02914 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 894412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894412 -410.45834 -410.45834 -181.74334 191.01374 -278.56552 -457.67823 -410.45834 0 894500 -410.45942 -410.45942 9.6125409 5.3739835 16.058958 7.4046816 -410.45942 0 894600 -410.45945 -410.45945 -1.522161 -0.36899315 -3.2898421 -0.90764765 -410.45945 0 894700 -410.45945 -410.45945 -0.24989206 0.16534239 -0.54456733 -0.37045124 -410.45945 0 894800 -410.45945 -410.45945 -0.013417961 -0.012546751 -0.028983935 0.0012768024 -410.45945 0 894900 -410.45945 -410.45945 -0.00030997636 -0.00077507648 0.00042793077 -0.00058278336 -410.45945 0 895000 -410.45945 -410.45945 -7.072869e-06 -9.9567566e-07 -2.1580312e-05 1.3573807e-06 -410.45945 0 895100 -410.45945 -410.45945 -7.3874087e-08 2.1574224e-07 -1.4458228e-07 -2.9278223e-07 -410.45945 0 895141 -410.45945 -410.45945 4.3696333e-09 -5.382458e-09 1.503426e-08 3.4570976e-09 -410.45945 0 Loop time of 0.633474 on 1 procs for 729 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 = -410.458340715 -410.459447384 -410.459447384 Force two-norm initial, final = 0.501889 1.5957e-11 Force max component initial, final = 0.391435 1.28577e-11 Final line search alpha, max atom move = 1 1.28577e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51023 | 0.51023 | 0.51023 | 0.0 | 80.55 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 5.84 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 3.49 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.14 Other | | 0.0631 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 88 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 : 895141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895141 -410.4914 -410.4914 -173.72318 273.9808 -325.21528 -469.93504 -410.4914 0 895200 -410.49251 -410.49251 -20.832269 25.062653 -91.424588 3.8651277 -410.49251 0 895300 -410.49254 -410.49254 -1.5869346 -1.4109953 -2.5884737 -0.76133473 -410.49254 0 895400 -410.49254 -410.49254 -0.036337907 -0.005519561 0.17512476 -0.27861892 -410.49254 0 895500 -410.49254 -410.49254 0.0030407125 0.0034164043 0.0030589112 0.0026468218 -410.49254 0 895600 -410.49254 -410.49254 -2.8400718e-07 -6.9624054e-07 -1.323325e-07 -2.3448494e-08 -410.49254 0 895643 -410.49254 -410.49254 2.7213724e-08 -1.7794037e-07 3.6116021e-07 -1.0157867e-07 -410.49254 0 Loop time of 0.426983 on 1 procs for 502 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 = -410.491396426 -410.4925412 -410.4925412 Force two-norm initial, final = 0.555416 3.57419e-10 Force max component initial, final = 0.401855 3.08844e-10 Final line search alpha, max atom move = 1 3.08844e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34712 | 0.34712 | 0.34712 | 0.0 | 81.30 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 5.12 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 3.47 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.04251 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 895643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895643 -410.51973 -410.51973 -139.17558 331.33142 -360.34618 -388.51198 -410.51973 0 895700 -410.52051 -410.52051 27.168916 3.5598781 46.130851 31.816018 -410.52051 0 895800 -410.52056 -410.52056 1.3218163 -3.8125309 7.227933 0.55004666 -410.52056 0 895900 -410.52056 -410.52056 0.16734744 1.4983274 -1.3296124 0.33332737 -410.52056 0 896000 -410.52056 -410.52056 0.31837069 0.32016416 1.0460483 -0.41110036 -410.52056 0 896100 -410.52056 -410.52056 0.044044529 0.036199448 0.05371281 0.042221329 -410.52056 0 896200 -410.52056 -410.52056 0.00028988412 0.0003914716 0.00017737244 0.00030080833 -410.52056 0 896287 -410.52056 -410.52056 3.3536295e-07 1.8022521e-07 -1.4249661e-06 2.2508298e-06 -410.52056 0 Loop time of 0.608038 on 1 procs for 644 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 = -410.519731985 -410.520559588 -410.520559588 Force two-norm initial, final = 0.543652 3.14366e-09 Force max component initial, final = 0.332178 1.92465e-09 Final line search alpha, max atom move = 1 1.92465e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4784 | 0.4784 | 0.4784 | 0.0 | 78.68 Neigh | 0.035207 | 0.035207 | 0.035207 | 0.0 | 5.79 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.0736 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 896287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896287 -410.53562 -410.53562 -71.507128 368.82681 -377.67498 -205.67321 -410.53562 0 896300 -410.5359 -410.5359 -3.8291917 -6.229945 12.154363 -17.411993 -410.5359 0 896400 -410.53595 -410.53595 0.89915458 0.60335766 0.49593439 1.5981717 -410.53595 0 896500 -410.53595 -410.53595 -0.6038314 -1.5329821 0.52176312 -0.80027523 -410.53595 0 896600 -410.53595 -410.53595 -0.27678525 -0.44287155 -0.15960209 -0.22788212 -410.53595 0 896700 -410.53595 -410.53595 0.15291702 -0.33006215 0.89660062 -0.10778739 -410.53595 0 896800 -410.53595 -410.53595 8.2836423e-05 0.0020578346 0.0016520427 -0.003461368 -410.53595 0 896900 -410.53595 -410.53595 -0.00021795043 -0.00012036133 -0.00019705479 -0.00033643515 -410.53595 0 897000 -410.53595 -410.53595 -3.4799625e-07 -1.9087706e-05 -2.0260288e-05 3.8304005e-05 -410.53595 0 897091 -410.53595 -410.53595 -7.4868447e-08 9.4705287e-08 4.4984044e-08 -3.6429467e-07 -410.53595 0 Loop time of 0.713457 on 1 procs for 804 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 = -410.535616263 -410.53595081 -410.53595081 Force two-norm initial, final = 0.487599 3.25918e-10 Force max component initial, final = 0.322874 3.11453e-10 Final line search alpha, max atom move = 1 3.11453e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58733 | 0.58733 | 0.58733 | 0.0 | 82.32 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 3.12 Comm | 0.022341 | 0.022341 | 0.022341 | 0.0 | 3.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.12 Other | | 0.08051 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 897091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897091 -410.53126 -410.53126 24.482428 378.75449 -372.64393 67.336726 -410.53126 0 897100 -410.53141 -410.53141 5.5734033 46.037837 -24.162038 -5.1555886 -410.53141 0 897200 -410.53143 -410.53143 2.793018 0.030086403 5.6114095 2.7375581 -410.53143 0 897300 -410.53143 -410.53143 1.7303338 0.63020249 3.6267262 0.93407284 -410.53143 0 897400 -410.53143 -410.53143 1.582562 0.25990076 1.7669914 2.7207936 -410.53143 0 897500 -410.53143 -410.53143 1.4520395 1.7186477 -0.059875494 2.6973463 -410.53143 0 897600 -410.53143 -410.53143 0.027724684 0.050206967 0.063253917 -0.030286833 -410.53143 0 897700 -410.53143 -410.53143 0.0066136193 0.0019427622 0.0014425585 0.016455537 -410.53143 0 897800 -410.53143 -410.53143 1.4892849e-06 9.1948338e-05 8.3791095e-05 -0.00017127158 -410.53143 0 897900 -410.53143 -410.53143 -2.0597971e-07 -1.2497691e-06 3.3086634e-07 3.0096361e-07 -410.53143 0 897951 -410.53143 -410.53143 3.3540959e-08 2.1891254e-08 4.1556809e-08 3.7174814e-08 -410.53143 0 Loop time of 0.75138 on 1 procs for 860 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 = -410.531264881 -410.531430148 -410.531430148 Force two-norm initial, final = 0.458786 5.13453e-11 Force max component initial, final = 0.323778 3.5537e-11 Final line search alpha, max atom move = 1 3.5537e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62563 | 0.62563 | 0.62563 | 0.0 | 83.26 Neigh | 0.0076261 | 0.0076261 | 0.0076261 | 0.0 | 1.01 Comm | 0.023549 | 0.023549 | 0.023549 | 0.0 | 3.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.13 Other | | 0.09344 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 897951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897951 -410.50136 -410.50136 137.88506 355.33661 -343.63981 401.95836 -410.50136 0 898000 -410.50223 -410.50223 -57.621137 -45.960296 -74.860891 -52.042224 -410.50223 0 898100 -410.50226 -410.50226 2.0477366 -2.8408298 -0.9549364 9.9389759 -410.50226 0 898200 -410.50226 -410.50226 1.3992879 -0.059761778 3.0346023 1.223023 -410.50226 0 898300 -410.50226 -410.50226 0.51070533 0.8605418 0.42497149 0.2466027 -410.50226 0 898400 -410.50226 -410.50226 0.013677046 0.010586199 -0.0056724194 0.036117358 -410.50226 0 898500 -410.50226 -410.50226 -0.0003732648 -0.0005692817 -0.00055425983 3.7471159e-06 -410.50226 0 898600 -410.50226 -410.50226 -9.6363876e-07 1.9667184e-06 -1.4314118e-06 -3.4262229e-06 -410.50226 0 898700 -410.50226 -410.50226 -1.6913396e-07 -2.5389399e-07 -3.2809093e-07 7.4583037e-08 -410.50226 0 898762 -410.50226 -410.50226 -2.2026921e-08 -5.517282e-08 -1.5422686e-08 4.5147438e-09 -410.50226 0 Loop time of 0.676688 on 1 procs for 811 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 = -410.501360167 -410.502261863 -410.502261863 Force two-norm initial, final = 0.555516 5.249e-11 Force max component initial, final = 0.34362 4.71603e-11 Final line search alpha, max atom move = 1 4.71603e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 83.45 Neigh | 0.018048 | 0.018048 | 0.018048 | 0.0 | 2.67 Comm | 0.023402 | 0.023402 | 0.023402 | 0.0 | 3.46 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.13 Other | | 0.06952 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 898762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898762 -410.44528 -410.44528 250.40753 298.54335 -294.22523 746.90447 -410.44528 0 898800 -410.44789 -410.44789 32.813929 57.587143 10.169008 30.685638 -410.44789 0 898900 -410.448 -410.448 3.9184527 5.3378418 1.3834963 5.03402 -410.448 0 899000 -410.44801 -410.44801 0.30973693 -1.0241363 1.2597633 0.6935838 -410.44801 0 899100 -410.44801 -410.44801 0.13962474 0.22663811 0.1346544 0.057581695 -410.44801 0 899200 -410.44801 -410.44801 1.1640208e-05 -0.00012156144 0.00017370186 -1.7219795e-05 -410.44801 0 899300 -410.44801 -410.44801 -1.5612581e-06 -1.0881186e-06 -2.3111345e-06 -1.284521e-06 -410.44801 0 899370 -410.44801 -410.44801 5.7405624e-07 2.0568217e-07 8.1322971e-07 7.0325683e-07 -410.44801 0 Loop time of 0.495959 on 1 procs for 608 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 = -410.445275834 -410.448005471 -410.448005471 Force two-norm initial, final = 0.75956 9.37394e-10 Force max component initial, final = 0.638575 6.9562e-10 Final line search alpha, max atom move = 1 6.9562e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40831 | 0.40831 | 0.40831 | 0.0 | 82.33 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 3.96 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 3.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.13 Other | | 0.0506 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 899370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899370 -410.36731 -410.36731 338.14524 213.00003 -232.79437 1034.2301 -410.36731 0 899400 -410.37197 -410.37197 -19.224149 -9.5658758 -45.930428 -2.1761414 -410.37197 0 899500 -410.37237 -410.37237 -1.8992965 -11.493267 2.6663497 3.1290273 -410.37237 0 899600 -410.37237 -410.37237 -1.4847164 -2.3727207 -1.9436458 -0.1377828 -410.37237 0 899700 -410.37237 -410.37237 -0.33222448 -0.28631074 -0.82393107 0.11356836 -410.37237 0 899800 -410.37237 -410.37237 -0.040508207 -0.014313978 -0.042453024 -0.064757618 -410.37237 0 899900 -410.37237 -410.37237 -0.019944896 -0.04918794 0.01121457 -0.02186132 -410.37237 0 900000 -410.37237 -410.37237 -0.00077392935 -0.0038988957 0.0016856475 -0.00010853984 -410.37237 0 900100 -410.37237 -410.37237 -0.0006309008 -0.00081053564 -0.00046603173 -0.00061613503 -410.37237 0 900198 -410.37237 -410.37237 -9.7717754e-09 -1.024827e-08 -1.4437278e-08 -4.6297785e-09 -410.37237 0 Loop time of 0.699235 on 1 procs for 828 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 = -410.367311562 -410.372372316 -410.372372316 Force two-norm initial, final = 0.967361 2.05097e-11 Force max component initial, final = 0.884409 1.23518e-11 Final line search alpha, max atom move = 1 1.23518e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57491 | 0.57491 | 0.57491 | 0.0 | 82.22 Neigh | 0.029077 | 0.029077 | 0.029077 | 0.0 | 4.16 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 3.34 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.12 Other | | 0.07088 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 70 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 : 900198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900198 -410.27424 -410.27424 386.1914 110.33591 -168.11547 1216.3538 -410.27424 0 900200 -410.27472 -410.27472 36.581009 121.23731 149.02874 -160.52302 -410.27472 0 900300 -410.28119 -410.28119 -17.176123 -8.1120825 -21.167723 -22.248563 -410.28119 0 900400 -410.28119 -410.28119 2.0507689 -1.1414109 3.8640745 3.4296431 -410.28119 0 900500 -410.28119 -410.28119 0.44596069 1.1666892 0.2156589 -0.044465975 -410.28119 0 900600 -410.28119 -410.28119 -0.0023511797 -0.010739264 0.0074701834 -0.0037844586 -410.28119 0 900700 -410.28119 -410.28119 -3.9229296e-05 -2.9352535e-05 0.0002952554 -0.00038359075 -410.28119 0 900800 -410.28119 -410.28119 0.00012770981 0.00016933037 6.5020153e-05 0.00014877892 -410.28119 0 900900 -410.28119 -410.28119 -6.2059244e-07 -6.8754753e-07 -5.7769478e-07 -5.96535e-07 -410.28119 0 900971 -410.28119 -410.28119 4.0652606e-08 2.5508634e-08 5.2713497e-08 4.3735686e-08 -410.28119 0 Loop time of 0.655037 on 1 procs for 773 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 = -410.274238981 -410.281193003 -410.281193003 Force two-norm initial, final = 1.10934 7.55859e-11 Force max component initial, final = 1.04044 4.51092e-11 Final line search alpha, max atom move = 1 4.51092e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53843 | 0.53843 | 0.53843 | 0.0 | 82.20 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 4.02 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 3.42 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.13 Other | | 0.06687 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 58 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 : 900971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900971 -410.17258 -410.17258 405.97455 14.954557 -105.38841 1308.3575 -410.17258 0 901000 -410.18026 -410.18026 -24.682522 -21.669766 -11.650768 -40.727032 -410.18026 0 901100 -410.18061 -410.18061 -16.486302 -20.942253 0.54560444 -29.062257 -410.18061 0 901200 -410.18061 -410.18061 0.24718132 -1.1959205 -0.29793953 2.235404 -410.18061 0 901300 -410.18061 -410.18061 0.61104108 0.47813423 0.33891656 1.0160724 -410.18061 0 901400 -410.18061 -410.18061 0.052673154 0.44374827 -0.271369 -0.014359812 -410.18061 0 901500 -410.18061 -410.18061 0.0031289819 -0.0011259313 0.0085257647 0.0019871124 -410.18061 0 901600 -410.18061 -410.18061 5.250501e-06 9.5000644e-06 3.7811801e-05 -3.1560362e-05 -410.18061 0 901700 -410.18061 -410.18061 1.6994328e-08 -3.2038413e-08 9.3639386e-08 -1.0617987e-08 -410.18061 0 901800 -410.18061 -410.18061 1.2663264e-08 4.983051e-09 1.4462584e-08 1.8544157e-08 -410.18061 0 901827 -410.18061 -410.18061 6.4033601e-09 5.7700705e-09 4.635563e-09 8.8044467e-09 -410.18061 0 Loop time of 0.791126 on 1 procs for 856 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 = -410.172580152 -410.180614267 -410.180614267 Force two-norm initial, final = 1.18561 1.07395e-11 Force max component initial, final = 1.11948 7.53156e-12 Final line search alpha, max atom move = 1 7.53156e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62834 | 0.62834 | 0.62834 | 0.0 | 79.42 Neigh | 0.053181 | 0.053181 | 0.053181 | 0.0 | 6.72 Comm | 0.028466 | 0.028466 | 0.028466 | 0.0 | 3.60 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.12 Other | | 0.08002 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 901827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901827 -410.06834 -410.06834 423.33111 -44.050536 -45.583453 1359.6273 -410.06834 0 901900 -410.07673 -410.07673 10.153343 -8.8002477 -29.615439 68.875715 -410.07673 0 902000 -410.07683 -410.07683 -1.1366135 -0.33940674 -1.0792262 -1.9912075 -410.07683 0 902100 -410.07683 -410.07683 -1.3251396 -0.75970168 -2.9473681 -0.26834914 -410.07683 0 902200 -410.07683 -410.07683 -0.32264945 -0.20138732 -0.27380492 -0.49275611 -410.07683 0 902300 -410.07683 -410.07683 -0.0079277515 -0.0055896528 -0.0066451105 -0.011548491 -410.07683 0 902400 -410.07683 -410.07683 -0.0011973561 -0.0025301892 -0.0037543335 0.0026924545 -410.07683 0 902500 -410.07683 -410.07683 3.4321361e-05 0.00012381554 -7.9743959e-05 5.8892498e-05 -410.07683 0 902600 -410.07683 -410.07683 -2.5848035e-08 5.729353e-08 1.0238343e-07 -2.3722106e-07 -410.07683 0 902622 -410.07683 -410.07683 4.3289573e-09 6.3478361e-09 6.1901861e-09 4.4884973e-10 -410.07683 0 Loop time of 0.684734 on 1 procs for 795 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 = -410.068340308 -410.076833811 -410.076833811 Force two-norm initial, final = 1.22992 1.05294e-11 Force max component initial, final = 1.16373 5.43632e-12 Final line search alpha, max atom move = 1 5.43632e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56378 | 0.56378 | 0.56378 | 0.0 | 82.34 Neigh | 0.026603 | 0.026603 | 0.026603 | 0.0 | 3.89 Comm | 0.023096 | 0.023096 | 0.023096 | 0.0 | 3.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.07031 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 902622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902622 -409.96756 -409.96756 441.3454 -62.817965 5.5928606 1381.2613 -409.96756 0 902700 -409.9759 -409.9759 -43.603117 -41.222454 -28.666378 -60.92052 -409.9759 0 902800 -409.97595 -409.97595 0.60769784 -0.070424324 -0.095369136 1.988887 -409.97595 0 902900 -409.97596 -409.97596 0.57986607 0.050368375 1.0628109 0.62641891 -409.97596 0 903000 -409.97596 -409.97596 -0.081553427 -1.148534 1.290261 -0.38638736 -409.97596 0 903100 -409.97596 -409.97596 0.24214814 0.27220734 0.20277762 0.25145945 -409.97596 0 903200 -409.97596 -409.97596 0.00017960751 0.00033216307 0.00062311153 -0.00041645207 -409.97596 0 903300 -409.97596 -409.97596 -6.5511931e-06 1.5208358e-05 -8.0626065e-06 -2.6799331e-05 -409.97596 0 903400 -409.97596 -409.97596 -6.3289688e-08 8.0526352e-09 -1.3630518e-07 -6.1616515e-08 -409.97596 0 903403 -409.97596 -409.97596 8.2545951e-09 9.7546611e-09 1.4135506e-08 8.7361797e-10 -409.97596 0 Loop time of 0.658529 on 1 procs for 781 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 = -409.967563178 -409.97595597 -409.97595597 Force two-norm initial, final = 1.24666 1.819e-11 Force max component initial, final = 1.18265 1.21071e-11 Final line search alpha, max atom move = 1 1.21071e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5394 | 0.5394 | 0.5394 | 0.0 | 81.91 Neigh | 0.030489 | 0.030489 | 0.030489 | 0.0 | 4.63 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 3.41 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06527 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 903403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903403 -409.87525 -409.87525 435.82883 -71.655611 35.559226 1343.5829 -409.87525 0 903500 -409.88283 -409.88283 -3.3923308 1.4484848 -9.9025373 -1.7229399 -409.88283 0 903600 -409.88284 -409.88284 0.059069214 -0.27758187 0.13912345 0.31566606 -409.88284 0 903700 -409.88284 -409.88284 0.74252991 0.4888848 0.7021297 1.0365752 -409.88284 0 903800 -409.88284 -409.88284 -0.0021266448 0.00290585 0.0016068422 -0.010892626 -409.88284 0 903900 -409.88284 -409.88284 -2.7782893e-05 4.4319881e-05 -0.00015784954 3.0180984e-05 -409.88284 0 904000 -409.88284 -409.88284 2.126802e-05 2.9047695e-05 2.1480943e-05 1.3275421e-05 -409.88284 0 904100 -409.88284 -409.88284 1.2723396e-08 2.882726e-08 6.9868018e-08 -6.052509e-08 -409.88284 0 904191 -409.88284 -409.88284 -8.0819706e-09 -1.0805683e-08 -2.56859e-09 -1.0871639e-08 -409.88284 0 Loop time of 0.68388 on 1 procs for 788 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 = -409.875247398 -409.882837088 -409.882837088 Force two-norm initial, final = 1.2103 1.57981e-11 Force max component initial, final = 1.15082 9.31058e-12 Final line search alpha, max atom move = 1 9.31058e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56963 | 0.56963 | 0.56963 | 0.0 | 83.29 Neigh | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.88 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.07067 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 904191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904191 -409.89065 -409.89065 -42.185389 -11.069897 21.490754 -136.97702 -409.89065 0 904200 -409.8907 -409.8907 55.71129 30.895495 47.411147 88.827228 -409.8907 0 904300 -409.89071 -409.89071 0.058449009 0.097382237 0.07411515 0.0038496399 -409.89071 0 904400 -409.89071 -409.89071 0.0037994042 0.0011660082 0.024649234 -0.01441703 -409.89071 0 904500 -409.89071 -409.89071 0.00025100977 0.0003048924 0.00024398329 0.00020415362 -409.89071 0 904600 -409.89071 -409.89071 -1.2791176e-08 2.0838114e-07 7.632393e-08 -3.230786e-07 -409.89071 0 904700 -409.89071 -409.89071 -2.9932868e-09 -2.5347149e-09 -7.4189302e-09 9.7378477e-10 -409.89071 0 904714 -409.89071 -409.89071 -9.9451283e-09 -1.3514182e-09 -1.9626328e-08 -8.8576383e-09 -409.89071 0 Loop time of 0.42624 on 1 procs for 523 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 = -409.89064911 -409.890713068 -409.890713068 Force two-norm initial, final = 0.122743 1.88849e-11 Force max component initial, final = 0.117369 1.68159e-11 Final line search alpha, max atom move = 1 1.68159e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35942 | 0.35942 | 0.35942 | 0.0 | 84.32 Neigh | 0.0072007 | 0.0072007 | 0.0072007 | 0.0 | 1.69 Comm | 0.014007 | 0.014007 | 0.014007 | 0.0 | 3.29 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.13 Other | | 0.04497 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 904714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904714 -409.80138 -409.80138 378.29619 -113.58026 30.17363 1218.2952 -409.80138 0 904800 -409.80745 -409.80745 -11.363185 7.7193484 -32.569538 -9.2393647 -409.80745 0 904900 -409.80747 -409.80747 0.69893178 3.1655835 -3.1842576 2.1154694 -409.80747 0 905000 -409.80747 -409.80747 2.6897886 3.7844287 3.9944919 0.29044528 -409.80747 0 905100 -409.80747 -409.80747 1.6235461 1.4067095 0.85745479 2.606474 -409.80747 0 905200 -409.80747 -409.80747 0.037069407 -0.054973626 0.13219904 0.033982809 -409.80747 0 905300 -409.80747 -409.80747 0.029792668 0.10310018 0.03261736 -0.046339534 -409.80747 0 905400 -409.80747 -409.80747 0.001608526 0.000276208 3.9147548e-06 0.0045454551 -409.80747 0 905500 -409.80747 -409.80747 1.5725465e-05 -1.1339447e-06 3.3523468e-05 1.478687e-05 -409.80747 0 905554 -409.80747 -409.80747 -6.1966883e-09 7.7503175e-11 -1.2461926e-08 -6.2056417e-09 -409.80747 0 Loop time of 0.687752 on 1 procs for 840 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 = -409.801384564 -409.807470652 -409.807470652 Force two-norm initial, final = 1.09885 1.51948e-11 Force max component initial, final = 1.04386 1.06807e-11 Final line search alpha, max atom move = 1 1.06807e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56162 | 0.56162 | 0.56162 | 0.0 | 81.66 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 4.83 Comm | 0.023872 | 0.023872 | 0.023872 | 0.0 | 3.47 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.12 Other | | 0.06806 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 905554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905554 -409.73029 -409.73029 311.18726 -143.94504 19.940566 1057.5663 -409.73029 0 905600 -409.7347 -409.7347 28.516618 7.2114934 6.1820565 72.156305 -409.7347 0 905700 -409.73484 -409.73484 8.2167894 11.352699 2.1258735 11.171795 -409.73484 0 905800 -409.73484 -409.73484 -0.037434968 -0.24312246 0.059730124 0.071087428 -409.73484 0 905900 -409.73484 -409.73484 0.032243383 0.019805593 0.030416821 0.046507735 -409.73484 0 906000 -409.73484 -409.73484 5.6636421e-06 -7.4111988e-05 0.00025720715 -0.00016610424 -409.73484 0 906100 -409.73484 -409.73484 2.041631e-07 2.0762702e-07 2.1185051e-07 1.9301178e-07 -409.73484 0 906156 -409.73484 -409.73484 -1.9329581e-08 -2.0586214e-08 -1.7153202e-08 -2.0249326e-08 -409.73484 0 Loop time of 0.513655 on 1 procs for 602 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 = -409.730291923 -409.734838575 -409.734838575 Force two-norm initial, final = 0.95766 3.45677e-11 Force max component initial, final = 0.906443 1.76522e-11 Final line search alpha, max atom move = 1 1.76522e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 80.98 Neigh | 0.028222 | 0.028222 | 0.028222 | 0.0 | 5.49 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.48 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.13 Other | | 0.0508 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 60 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 : 906156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906156 -409.66968 -409.66968 250.801 -141.59892 12.493531 881.50838 -409.66968 0 906200 -409.67276 -409.67276 7.3988695 26.641052 -2.9377643 -1.5066794 -409.67276 0 906300 -409.67285 -409.67285 -3.1658571 -1.6839694 -4.0640937 -3.7495081 -409.67285 0 906400 -409.67285 -409.67285 -0.17435038 -0.20100614 -0.027992777 -0.29405222 -409.67285 0 906500 -409.67285 -409.67285 -0.052575804 -0.11356258 0.030473519 -0.074638348 -409.67285 0 906600 -409.67285 -409.67285 -0.012031172 -0.007337125 -0.017660108 -0.011096283 -409.67285 0 906700 -409.67285 -409.67285 -0.0012267007 -0.0012554472 -0.0017515968 -0.00067305798 -409.67285 0 906800 -409.67285 -409.67285 -6.8171964e-05 -6.7143609e-05 -6.3760544e-05 -7.3611737e-05 -409.67285 0 906855 -409.67285 -409.67285 0.00015441139 0.00019885026 0.00010608526 0.00015829865 -409.67285 0 Loop time of 0.623918 on 1 procs for 699 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 = -409.669676456 -409.672851957 -409.672851957 Force two-norm initial, final = 0.801059 2.3689e-07 Force max component initial, final = 0.755753 1.70544e-07 Final line search alpha, max atom move = 1 1.70544e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5078 | 0.5078 | 0.5078 | 0.0 | 81.39 Neigh | 0.031527 | 0.031527 | 0.031527 | 0.0 | 5.05 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 3.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.06274 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15677 ave 15677 max 15677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15677 Ave neighs/atom = 135.147 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 : 906855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906855 -409.61959 -409.61959 208.85791 -94.906442 12.57279 708.90739 -409.61959 0 906900 -409.62163 -409.62163 -3.5799354 29.68901 15.575564 -56.00438 -409.62163 0 907000 -409.62167 -409.62167 -7.2990663 -5.8626718 -6.3171795 -9.7173475 -409.62167 0 907100 -409.62167 -409.62167 0.053364856 0.18737892 0.25314204 -0.28042639 -409.62167 0 907200 -409.62167 -409.62167 0.0061724648 0.0016279614 0.004246291 0.012643142 -409.62167 0 907300 -409.62167 -409.62167 2.3486578e-06 4.8769348e-06 -5.9007328e-08 2.2280459e-06 -409.62167 0 907332 -409.62167 -409.62167 2.1609814e-09 2.8927129e-09 1.4883318e-09 2.1018996e-09 -409.62167 0 Loop time of 0.412916 on 1 procs for 477 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 = -409.619586341 -409.621671537 -409.621671537 Force two-norm initial, final = 0.642459 9.82114e-12 Force max component initial, final = 0.607915 2.4813e-12 Final line search alpha, max atom move = 1 2.4813e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33403 | 0.33403 | 0.33403 | 0.0 | 80.90 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 5.60 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 3.42 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.041 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 907332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907332 -409.58058 -409.58058 172.93781 -33.34817 14.473345 537.68825 -409.58058 0 907400 -409.5818 -409.5818 -4.2869902 -17.544374 -9.5346053 14.218008 -409.5818 0 907500 -409.58181 -409.58181 -0.29558214 -2.1582091 1.5959355 -0.32447285 -409.58181 0 907600 -409.58181 -409.58181 -0.28174824 1.0115948 -0.48597733 -1.3708622 -409.58181 0 907700 -409.58181 -409.58181 -0.00053402376 0.010551031 -0.018697353 0.0065442507 -409.58181 0 907800 -409.58181 -409.58181 1.1734776e-05 -0.00010106039 1.5263037e-05 0.00012100168 -409.58181 0 907900 -409.58181 -409.58181 1.1261958e-07 9.7043068e-08 1.5019704e-07 9.0618624e-08 -409.58181 0 907942 -409.58181 -409.58181 1.8077964e-08 2.1576939e-09 1.8354101e-08 3.3722097e-08 -409.58181 0 Loop time of 0.554636 on 1 procs for 610 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 = -409.580582394 -409.581814077 -409.581814077 Force two-norm initial, final = 0.484861 3.47521e-11 Force max component initial, final = 0.461177 2.89228e-11 Final line search alpha, max atom move = 1 2.89228e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45317 | 0.45317 | 0.45317 | 0.0 | 81.71 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 4.68 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 3.35 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.05612 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 907942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907942 -409.55352 -409.55352 126.22461 5.2764788 11.285602 362.11174 -409.55352 0 908000 -409.55409 -409.55409 -14.64435 -21.846197 0.47858854 -22.565441 -409.55409 0 908100 -409.5541 -409.5541 -1.3405627 0.47696878 -1.6732036 -2.8254532 -409.5541 0 908200 -409.5541 -409.5541 -0.48992201 -0.42565968 -0.17441531 -0.86969104 -409.5541 0 908300 -409.5541 -409.5541 -0.24966576 -0.59360195 -0.051081757 -0.10431359 -409.5541 0 908400 -409.5541 -409.5541 -0.0014121838 0.0016636191 0.00060886882 -0.0065090393 -409.5541 0 908500 -409.5541 -409.5541 -0.00030924675 -0.00041467394 -0.00045974104 -5.3325266e-05 -409.5541 0 908600 -409.5541 -409.5541 1.4905354e-05 7.649137e-06 1.1686829e-05 2.5380095e-05 -409.5541 0 908700 -409.5541 -409.5541 9.0885071e-07 7.5989742e-07 4.1138552e-07 1.5552692e-06 -409.5541 0 908796 -409.5541 -409.5541 8.3916911e-10 3.5969647e-10 2.6249011e-09 -4.6709022e-10 -409.5541 0 Loop time of 0.695643 on 1 procs for 854 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 = -409.553518009 -409.554099264 -409.554099264 Force two-norm initial, final = 0.326574 3.49425e-12 Force max component initial, final = 0.310635 2.25202e-12 Final line search alpha, max atom move = 1 2.25202e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59013 | 0.59013 | 0.59013 | 0.0 | 84.83 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 1.66 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 3.30 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.13 Other | | 0.07 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 908796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908796 -409.53943 -409.53943 66.667605 14.808607 1.6396572 183.55455 -409.53943 0 908800 -409.5395 -409.5395 -113.17975 -250.36441 -203.86391 114.68908 -409.5395 0 908900 -409.53959 -409.53959 2.6904135 1.8859644 2.515868 3.6694081 -409.53959 0 909000 -409.53959 -409.53959 0.61363893 0.36317726 0.75364155 0.72409798 -409.53959 0 909100 -409.53959 -409.53959 0.31615437 0.44522309 0.55836804 -0.055128013 -409.53959 0 909200 -409.53959 -409.53959 -0.092798947 -0.078259392 -0.11210394 -0.088033507 -409.53959 0 909300 -409.53959 -409.53959 -5.4000044e-05 0.0017611105 1.0887284e-05 -0.0019339979 -409.53959 0 909400 -409.53959 -409.53959 5.6389473e-07 1.0346386e-06 1.212704e-06 -5.5565846e-07 -409.53959 0 909476 -409.53959 -409.53959 2.355775e-09 1.7011657e-09 1.305821e-08 -7.6920507e-09 -409.53959 0 Loop time of 0.581149 on 1 procs for 680 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 = -409.539426328 -409.539587451 -409.539587451 Force two-norm initial, final = 0.166525 2.51056e-11 Force max component initial, final = 0.15748 1.1204e-11 Final line search alpha, max atom move = 1 1.1204e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48854 | 0.48854 | 0.48854 | 0.0 | 84.07 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 2.25 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.05944 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 909476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909476 -409.53908 -409.53908 2.9710015 13.53766 -12.167269 7.5426141 -409.53908 0 909500 -409.53909 -409.53909 -0.98844915 -1.3976558 -4.5962119 3.0285203 -409.53909 0 909600 -409.53909 -409.53909 0.18103994 1.2788496 0.19200192 -0.92773171 -409.53909 0 909700 -409.53909 -409.53909 0.06484263 0.049691753 0.46709299 -0.32225685 -409.53909 0 909800 -409.53909 -409.53909 0.11375039 -0.065844448 0.11975911 0.28733652 -409.53909 0 909900 -409.53909 -409.53909 -0.00016050878 -0.0031606931 0.0032325404 -0.00055337365 -409.53909 0 910000 -409.53909 -409.53909 -1.5679922e-06 2.6078218e-05 -1.8326888e-05 -1.2455306e-05 -409.53909 0 910100 -409.53909 -409.53909 -3.867613e-06 -5.7832108e-06 -5.0623977e-06 -7.5723044e-07 -409.53909 0 910172 -409.53909 -409.53909 -1.2188923e-08 -1.2577273e-08 -1.1119967e-08 -1.286953e-08 -409.53909 0 Loop time of 0.576877 on 1 procs for 696 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 = -409.539081629 -409.539091311 -409.539091311 Force two-norm initial, final = 0.0214703 2.31984e-11 Force max component initial, final = 0.0116153 1.10421e-11 Final line search alpha, max atom move = 1 1.10421e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49505 | 0.49505 | 0.49505 | 0.0 | 85.82 Neigh | 0.0027018 | 0.0027018 | 0.0027018 | 0.0 | 0.47 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 3.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.13 Other | | 0.05952 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 910172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910172 -409.55238 -409.55238 -60.55844 9.0512261 -25.949006 -164.77754 -409.55238 0 910200 -409.55251 -409.55251 -0.24764345 -0.62079971 -0.76966846 0.64753784 -409.55251 0 910300 -409.55252 -409.55252 0.85684223 1.7689128 0.70690735 0.094706561 -409.55252 0 910400 -409.55252 -409.55252 0.77080398 1.1267381 1.4277062 -0.24203235 -409.55252 0 910500 -409.55252 -409.55252 1.0206185 2.0323366 1.1795702 -0.15005133 -409.55252 0 910600 -409.55252 -409.55252 -0.3799602 -0.15085327 -0.48662257 -0.50240476 -409.55252 0 910700 -409.55252 -409.55252 -0.0024883811 -0.012049936 0.014259342 -0.0096745491 -409.55252 0 910800 -409.55252 -409.55252 0.00040995887 0.0014119055 -0.00034685188 0.00016482301 -409.55252 0 910900 -409.55252 -409.55252 -0.00036601652 -0.0010720458 -0.00077704914 0.00075104535 -409.55252 0 911000 -409.55252 -409.55252 -1.1640734e-08 -4.5338505e-08 -1.0828751e-08 2.1245053e-08 -409.55252 0 911036 -409.55252 -409.55252 4.3719083e-09 2.2251012e-08 -1.5166942e-08 6.0316549e-09 -409.55252 0 Loop time of 0.722633 on 1 procs for 864 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 = -409.552382353 -409.552517724 -409.552517724 Force two-norm initial, final = 0.151032 2.45162e-11 Force max component initial, final = 0.14138 1.90901e-11 Final line search alpha, max atom move = 1 1.90901e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61774 | 0.61774 | 0.61774 | 0.0 | 85.49 Neigh | 0.0059333 | 0.0059333 | 0.0059333 | 0.0 | 0.82 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 3.21 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.14 Other | | 0.0746 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 911036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911036 -409.57838 -409.57838 -120.55912 9.2380212 -35.618456 -335.29693 -409.57838 0 911100 -409.5789 -409.5789 -0.60435565 1.6537945 2.4407495 -5.907611 -409.5789 0 911200 -409.57891 -409.57891 0.99672786 2.5522578 2.0745836 -1.6366578 -409.57891 0 911300 -409.57891 -409.57891 0.75435621 1.7069674 0.93629132 -0.38019009 -409.57891 0 911400 -409.57891 -409.57891 0.1001479 0.093658963 0.13580924 0.070975512 -409.57891 0 911500 -409.57891 -409.57891 0.0056154484 0.016606454 -0.0018122609 0.0020521525 -409.57891 0 911600 -409.57891 -409.57891 -8.8160356e-07 5.3720027e-05 -9.9753422e-05 4.3388585e-05 -409.57891 0 911700 -409.57891 -409.57891 -2.3458415e-06 -3.243502e-06 2.5556575e-07 -4.0495884e-06 -409.57891 0 911800 -409.57891 -409.57891 -6.7528649e-08 -6.8358596e-08 -7.0944009e-08 -6.3283343e-08 -409.57891 0 911832 -409.57891 -409.57891 -2.972786e-08 -1.6547162e-08 -1.3284832e-08 -5.9351587e-08 -409.57891 0 Loop time of 0.68239 on 1 procs for 796 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 = -409.578379189 -409.578905752 -409.578905752 Force two-norm initial, final = 0.303914 5.43479e-11 Force max component initial, final = 0.287669 5.0921e-11 Final line search alpha, max atom move = 1 5.0921e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57047 | 0.57047 | 0.57047 | 0.0 | 83.60 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 2.86 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 3.26 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.06922 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 911832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911832 -409.61606 -409.61606 -169.56813 35.122904 -38.39626 -505.43103 -409.61606 0 911900 -409.61721 -409.61721 25.040192 17.984391 41.514011 15.622174 -409.61721 0 912000 -409.61722 -409.61722 0.0037727422 -2.6857272 1.5863332 1.1107122 -409.61722 0 912100 -409.61722 -409.61722 -0.19377163 -0.18235648 -0.087160004 -0.31179842 -409.61722 0 912200 -409.61722 -409.61722 0.011513912 0.026561413 0.016378905 -0.0083985813 -409.61722 0 912300 -409.61722 -409.61722 -0.069254926 -0.096013297 -0.068701146 -0.043050335 -409.61722 0 912400 -409.61722 -409.61722 -9.7557446e-05 -0.00029088185 0.00021661604 -0.00021840652 -409.61722 0 912500 -409.61722 -409.61722 1.4118491e-05 2.7391177e-05 3.3685894e-06 1.1595707e-05 -409.61722 0 912600 -409.61722 -409.61722 -3.5755185e-08 -1.2173993e-07 2.1064638e-08 -6.590259e-09 -409.61722 0 912684 -409.61722 -409.61722 -6.0367264e-09 2.2814663e-09 -6.0941143e-09 -1.4297531e-08 -409.61722 0 Loop time of 0.788863 on 1 procs for 852 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 = -409.616061822 -409.617223748 -409.617223748 Force two-norm initial, final = 0.456484 1.48413e-11 Force max component initial, final = 0.433586 1.22655e-11 Final line search alpha, max atom move = 1 1.22655e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65416 | 0.65416 | 0.65416 | 0.0 | 82.92 Neigh | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.38 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 3.31 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.13 Other | | 0.08078 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 912684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912684 -409.66498 -409.66498 -210.07149 83.168895 -34.718585 -678.66478 -409.66498 0 912700 -409.6668 -409.6668 -28.07361 -114.48905 -19.199512 49.467728 -409.6668 0 912800 -409.66702 -409.66702 0.19942529 0.95566303 -5.6793739 5.3219868 -409.66702 0 912900 -409.66702 -409.66702 -1.8809502 -0.86921162 -2.2771667 -2.4964725 -409.66702 0 913000 -409.66702 -409.66702 -0.0083867151 -0.016978922 0.0057953594 -0.013976583 -409.66702 0 913100 -409.66702 -409.66702 -0.0050590718 -0.010537017 0.00368314 -0.0083233386 -409.66702 0 913200 -409.66702 -409.66702 -5.0227405e-05 -6.9361852e-05 -0.00051797568 0.00043665532 -409.66702 0 913300 -409.66702 -409.66702 9.3412327e-08 2.8012535e-05 2.9055845e-05 -5.6788143e-05 -409.66702 0 913400 -409.66702 -409.66702 -1.4485855e-08 2.6269007e-07 3.2221771e-07 -6.2836535e-07 -409.66702 0 913500 -409.66702 -409.66702 -3.9824227e-09 -8.0950225e-09 4.5881157e-09 -8.4403614e-09 -409.66702 0 913524 -409.66702 -409.66702 -2.6015503e-09 -2.2921684e-09 5.4890245e-10 -6.0613849e-09 -409.66702 0 Loop time of 0.741183 on 1 procs for 840 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 = -409.664979399 -409.667022325 -409.667022325 Force two-norm initial, final = 0.613058 6.16354e-12 Force max component initial, final = 0.582098 5.19923e-12 Final line search alpha, max atom move = 1 5.19923e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60863 | 0.60863 | 0.60863 | 0.0 | 82.12 Neigh | 0.033333 | 0.033333 | 0.033333 | 0.0 | 4.50 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 3.35 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.13 Other | | 0.07324 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 913524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913524 -409.72526 -409.72526 -254.39214 120.86173 -30.169844 -853.86832 -409.72526 0 913600 -409.72842 -409.72842 -35.581507 4.2566429 -69.495289 -41.505874 -409.72842 0 913700 -409.72846 -409.72846 2.5821112 9.1091336 -0.032603345 -1.3301966 -409.72846 0 913800 -409.72846 -409.72846 0.37106293 -0.32820646 0.31237154 1.1290237 -409.72846 0 913900 -409.72846 -409.72846 0.0024547093 -0.0060315679 -0.0084009269 0.021796623 -409.72846 0 914000 -409.72846 -409.72846 0.00060991099 0.00056253167 0.00062840935 0.00063879194 -409.72846 0 914100 -409.72846 -409.72846 1.2184629e-07 8.3284646e-08 2.2325835e-07 5.8995868e-08 -409.72846 0 914109 -409.72846 -409.72846 -9.0194019e-09 -3.404466e-09 -5.9952676e-09 -1.7658472e-08 -409.72846 0 Loop time of 0.528478 on 1 procs for 585 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 = -409.725263091 -409.728456073 -409.728456073 Force two-norm initial, final = 0.770935 2.22989e-11 Force max component initial, final = 0.732217 1.51442e-11 Final line search alpha, max atom move = 1 1.51442e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42472 | 0.42472 | 0.42472 | 0.0 | 80.37 Neigh | 0.032922 | 0.032922 | 0.032922 | 0.0 | 6.23 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.45 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05182 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 74 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 : 914109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914109 -409.79746 -409.79746 -309.93611 121.09605 -31.358205 -1019.5462 -409.79746 0 914200 -409.80202 -409.80202 -12.944506 -15.715632 -25.571237 2.4533504 -409.80202 0 914300 -409.80204 -409.80204 2.7937321 1.379048 2.9049086 4.0972396 -409.80204 0 914400 -409.80204 -409.80204 -0.00086031012 0.010242615 0.043596698 -0.056420244 -409.80204 0 914500 -409.80204 -409.80204 -0.0043245885 -0.019362346 0.015560731 -0.0091721501 -409.80204 0 914600 -409.80204 -409.80204 -5.7810489e-08 -4.0278784e-07 -3.1189618e-07 5.4125255e-07 -409.80204 0 914700 -409.80204 -409.80204 -2.4393639e-08 -3.1513779e-08 -2.7936484e-09 -3.887349e-08 -409.80204 0 914703 -409.80204 -409.80204 3.6511432e-09 5.4623296e-09 8.7203284e-09 -3.2292284e-09 -409.80204 0 Loop time of 0.520261 on 1 procs for 594 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 = -409.79746007 -409.802039686 -409.802039686 Force two-norm initial, final = 0.917316 2.04855e-11 Force max component initial, final = 0.874064 7.47389e-12 Final line search alpha, max atom move = 1 7.47389e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41778 | 0.41778 | 0.41778 | 0.0 | 80.30 Neigh | 0.035906 | 0.035906 | 0.035906 | 0.0 | 6.90 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 3.37 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.04832 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 914703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914703 -409.88209 -409.88209 -367.9814 90.803741 -36.773073 -1157.9749 -409.88209 0 914800 -409.88812 -409.88812 23.937667 21.392168 28.002504 22.418328 -409.88812 0 914900 -409.88812 -409.88812 -0.96539239 -1.0879463 -1.5690001 -0.23923078 -409.88812 0 915000 -409.88813 -409.88813 -0.35878247 -0.39137258 -0.17752694 -0.5074479 -409.88813 0 915100 -409.88813 -409.88813 0.052047751 0.39275997 -0.20369511 -0.032921601 -409.88813 0 915200 -409.88813 -409.88813 0.0015264678 0.0020305931 -0.0040214568 0.0065702672 -409.88813 0 915300 -409.88813 -409.88813 2.0105905e-06 1.1225535e-05 -5.7027027e-06 5.0893921e-07 -409.88813 0 915399 -409.88813 -409.88813 -3.0304754e-09 5.2764163e-09 -1.1136556e-08 -3.2312863e-09 -409.88813 0 Loop time of 0.621344 on 1 procs for 696 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 = -409.882085103 -409.888125566 -409.888125566 Force two-norm initial, final = 1.03889 6.31161e-11 Force max component initial, final = 0.99243 1.42099e-11 Final line search alpha, max atom move = 1 1.42099e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 82.20 Neigh | 0.02676 | 0.02676 | 0.02676 | 0.0 | 4.31 Comm | 0.02019 | 0.02019 | 0.02019 | 0.0 | 3.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.0628 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 60 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 : 915399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915399 -409.9788 -409.9788 -409.6394 58.533184 -35.498206 -1251.9532 -409.9788 0 915400 -409.97914 -409.97914 348.21266 503.2182 451.61998 89.799792 -409.97914 0 915500 -409.98607 -409.98607 -0.21224335 40.50867 -1.6294245 -39.515976 -409.98607 0 915600 -409.98609 -409.98609 -0.16838947 -0.86217231 -0.98066256 1.3376664 -409.98609 0 915700 -409.98609 -409.98609 1.1628312 1.1144436 0.75940195 1.6146479 -409.98609 0 915800 -409.98609 -409.98609 0.0089996003 0.0082261642 0.0090319114 0.0097407254 -409.98609 0 915900 -409.98609 -409.98609 2.5589075e-05 3.3534957e-05 6.8159243e-05 -2.4926975e-05 -409.98609 0 916000 -409.98609 -409.98609 -5.5374461e-08 -6.6961964e-08 -2.9330391e-07 1.941425e-07 -409.98609 0 916006 -409.98609 -409.98609 -6.784642e-09 -1.2400162e-07 6.7770538e-08 3.5877153e-08 -409.98609 0 Loop time of 0.930906 on 1 procs for 607 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 = -409.978802516 -409.98609239 -409.98609239 Force two-norm initial, final = 1.12298 1.44882e-10 Force max component initial, final = 1.07258 1.06175e-10 Final line search alpha, max atom move = 1 1.06175e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76077 | 0.76077 | 0.76077 | 0.0 | 81.72 Neigh | 0.041124 | 0.041124 | 0.041124 | 0.0 | 4.42 Comm | 0.035412 | 0.035412 | 0.035412 | 0.0 | 3.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.07 Other | | 0.09279 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 916006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916006 -410.08542 -410.08542 -421.64132 38.465784 -14.937524 -1288.4522 -410.08542 0 916100 -410.0934 -410.0934 22.4798 4.54045 -46.75917 109.65812 -410.0934 0 916200 -410.09344 -410.09344 -3.6022574 2.3531541 -3.8227462 -9.3371801 -410.09344 0 916300 -410.09344 -410.09344 -0.91439561 -1.2021771 0.08439586 -1.6254056 -410.09344 0 916400 -410.09344 -410.09344 -1.2408296 -1.6131706 0.75525668 -2.8645747 -410.09344 0 916500 -410.09344 -410.09344 -0.22524979 -0.18167844 -0.56981122 0.075740291 -410.09344 0 916600 -410.09344 -410.09344 -0.0097394495 0.0041989873 -0.00032121127 -0.033096124 -410.09344 0 916700 -410.09344 -410.09344 -0.0051149448 -0.0087108514 -0.0027563734 -0.0038776095 -410.09344 0 916800 -410.09344 -410.09344 2.7837598e-05 2.7472564e-05 2.8277609e-05 2.7762621e-05 -410.09344 0 916825 -410.09344 -410.09344 5.9991331e-06 4.6351416e-06 7.0784902e-06 6.2837674e-06 -410.09344 0 Loop time of 0.817577 on 1 procs for 819 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 = -410.08541604 -410.093437699 -410.093437699 Force two-norm initial, final = 1.1574 1.17412e-08 Force max component initial, final = 1.10343 6.05975e-09 Final line search alpha, max atom move = 1 6.05975e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6203 | 0.6203 | 0.6203 | 0.0 | 75.87 Neigh | 0.10986 | 0.10986 | 0.10986 | 0.0 | 13.44 Comm | 0.022502 | 0.022502 | 0.022502 | 0.0 | 2.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.06395 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 916825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916825 -410.19728 -410.19728 -402.81749 23.373585 28.004669 -1259.8307 -410.19728 0 916900 -410.20523 -410.20523 -0.12574894 -12.469348 23.097499 -11.005398 -410.20523 0 917000 -410.20529 -410.20529 -2.9227767 -4.0305555 -3.3681056 -1.369669 -410.20529 0 917100 -410.20529 -410.20529 -1.6170893 0.42488092 -1.7828107 -3.4933382 -410.20529 0 917200 -410.20529 -410.20529 -0.66278053 -0.90360794 -0.18047153 -0.90426212 -410.20529 0 917300 -410.20529 -410.20529 0.15451253 0.1372334 -0.092605381 0.41890956 -410.20529 0 917400 -410.20529 -410.20529 0.29672157 0.28224953 0.018194499 0.58972069 -410.20529 0 917500 -410.20529 -410.20529 0.17793528 0.18334982 0.24195019 0.10850582 -410.20529 0 917600 -410.20529 -410.20529 0.00074483522 0.0016206693 0.00066645568 -5.2619364e-05 -410.20529 0 917627 -410.20529 -410.20529 -7.4783338e-06 -1.4428629e-05 -2.6122999e-05 1.8116627e-05 -410.20529 0 Loop time of 0.727864 on 1 procs for 802 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 = -410.19727502 -410.20528909 -410.20528909 Force two-norm initial, final = 1.13479 1.37963e-07 Force max component initial, final = 1.0785 3.10602e-08 Final line search alpha, max atom move = 1 3.10602e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60543 | 0.60543 | 0.60543 | 0.0 | 83.18 Neigh | 0.025991 | 0.025991 | 0.025991 | 0.0 | 3.57 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 3.99 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.11 Other | | 0.06643 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 917627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917627 -410.30752 -410.30752 -359.93599 -3.9354487 87.090128 -1162.9626 -410.30752 0 917700 -410.31459 -410.31459 10.289309 -0.82075171 19.572445 12.116235 -410.31459 0 917800 -410.3147 -410.3147 0.93590225 0.87342226 1.0589888 0.87529565 -410.3147 0 917900 -410.3147 -410.3147 -0.10733115 -0.0082868814 -0.26499648 -0.048710083 -410.3147 0 918000 -410.3147 -410.3147 0.013817725 0.026692209 0.021152314 -0.0063913465 -410.3147 0 918100 -410.3147 -410.3147 -5.7582551e-05 8.9847213e-05 8.3580172e-05 -0.00034617504 -410.3147 0 918126 -410.3147 -410.3147 -4.6157678e-06 -4.9221999e-06 -3.6923043e-06 -5.2327993e-06 -410.3147 0 Loop time of 0.433199 on 1 procs for 499 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 = -410.307517925 -410.314701739 -410.314701739 Force two-norm initial, final = 1.05322 7.06386e-09 Force max component initial, final = 0.99523 4.47919e-09 Final line search alpha, max atom move = 1 4.47919e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33025 | 0.33025 | 0.33025 | 0.0 | 76.23 Neigh | 0.036025 | 0.036025 | 0.036025 | 0.0 | 8.32 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.25 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.05226 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 918126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918126 -410.40798 -410.40798 -300.77936 -53.549722 152.9718 -1001.7602 -410.40798 0 918200 -410.41354 -410.41354 22.833006 -0.47966233 53.82769 15.150992 -410.41354 0 918300 -410.41361 -410.41361 1.9351918 1.8105985 4.3013558 -0.30637901 -410.41361 0 918400 -410.41361 -410.41361 0.78911434 0.59270142 1.3441063 0.43053527 -410.41361 0 918500 -410.41361 -410.41361 0.14321601 0.28297393 0.37374307 -0.22706897 -410.41361 0 918600 -410.41361 -410.41361 0.057038733 0.27664447 -0.33450166 0.22897338 -410.41361 0 918700 -410.41361 -410.41361 0.0010833657 0.0016237802 0.0059819817 -0.0043556649 -410.41361 0 918800 -410.41361 -410.41361 0.0008053816 0.00084626429 0.00051275921 0.0010571213 -410.41361 0 918900 -410.41361 -410.41361 -4.3767479e-08 -9.2157462e-07 -7.9876319e-07 1.5890354e-06 -410.41361 0 918974 -410.41361 -410.41361 1.3886123e-08 1.5751309e-08 2.0916781e-08 4.9902786e-09 -410.41361 0 Loop time of 0.732384 on 1 procs for 848 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 = -410.407976128 -410.413607546 -410.413607546 Force two-norm initial, final = 0.918687 2.5151e-11 Force max component initial, final = 0.857023 1.78881e-11 Final line search alpha, max atom move = 1 1.78881e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58156 | 0.58156 | 0.58156 | 0.0 | 79.41 Neigh | 0.042176 | 0.042176 | 0.042176 | 0.0 | 5.76 Comm | 0.034709 | 0.034709 | 0.034709 | 0.0 | 4.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.07302 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 918974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918974 -410.49051 -410.49051 -230.37562 -123.3781 217.50706 -785.25584 -410.49051 0 919000 -410.49388 -410.49388 -15.379967 -26.18127 -23.84807 3.8894395 -410.49388 0 919100 -410.49417 -410.49417 -7.2617449 -8.1383609 -6.4393651 -7.2075085 -410.49417 0 919200 -410.49417 -410.49417 -0.31653572 -0.48891048 0.23332913 -0.6940258 -410.49417 0 919300 -410.49417 -410.49417 -0.11916921 -0.22049445 -0.20803104 0.071017852 -410.49417 0 919400 -410.49417 -410.49417 0.00067359435 0.0032258025 0.00054669385 -0.0017517133 -410.49417 0 919500 -410.49417 -410.49417 -0.00088791718 -0.0003196521 -0.0017265801 -0.00061751935 -410.49417 0 919579 -410.49417 -410.49417 1.4822187e-05 -3.5415055e-05 3.1668691e-05 4.8212925e-05 -410.49417 0 Loop time of 0.60529 on 1 procs for 605 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 = -410.490505968 -410.494170067 -410.494170067 Force two-norm initial, final = 0.74584 6.65224e-08 Force max component initial, final = 0.67164 4.12462e-08 Final line search alpha, max atom move = 1 4.12462e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50602 | 0.50602 | 0.50602 | 0.0 | 83.60 Neigh | 0.028212 | 0.028212 | 0.028212 | 0.0 | 4.66 Comm | 0.016172 | 0.016172 | 0.016172 | 0.0 | 2.67 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05416 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 919579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919579 -410.54859 -410.54859 -152.4352 -203.16622 274.50885 -528.64824 -410.54859 0 919600 -410.55026 -410.55026 -9.7586463 -67.091968 35.456429 2.3596 -410.55026 0 919700 -410.55037 -410.55037 -6.2564242 -13.579643 1.0584689 -6.248098 -410.55037 0 919800 -410.55038 -410.55038 5.5873255 6.7861852 2.1510655 7.8247257 -410.55038 0 919900 -410.55038 -410.55038 -0.22372731 0.33224138 -1.9651082 0.96168493 -410.55038 0 920000 -410.55038 -410.55038 -0.055551143 -0.13238599 -0.023553211 -0.010714231 -410.55038 0 920100 -410.55038 -410.55038 -0.047409009 -0.072454655 -0.065419034 -0.0043533384 -410.55038 0 920200 -410.55038 -410.55038 -0.00096059702 -0.00061276436 -0.0010167279 -0.0012522988 -410.55038 0 920300 -410.55038 -410.55038 7.0037478e-05 4.9303801e-05 4.6974731e-05 0.0001138339 -410.55038 0 920400 -410.55038 -410.55038 1.3687216e-08 8.6258914e-08 1.4916447e-07 -1.9436174e-07 -410.55038 0 920419 -410.55038 -410.55038 2.1184543e-08 -1.405941e-08 2.6331991e-08 5.1281048e-08 -410.55038 0 Loop time of 0.691568 on 1 procs for 840 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 = -410.548592009 -410.5503795 -410.5503795 Force two-norm initial, final = 0.564577 5.12068e-11 Force max component initial, final = 0.45208 4.38607e-11 Final line search alpha, max atom move = 1 4.38607e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57147 | 0.57147 | 0.57147 | 0.0 | 82.63 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 4.03 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 3.33 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.13 Other | | 0.06814 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 70 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 : 920419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920419 -410.57902 -410.57902 -73.156684 -279.55733 319.15541 -259.06814 -410.57902 0 920500 -410.57954 -410.57954 5.4746342 -2.8087774 8.8097377 10.422942 -410.57954 0 920600 -410.57955 -410.57955 -0.97775192 -0.34715971 -3.1300841 0.54398809 -410.57955 0 920700 -410.57955 -410.57955 1.3769283 1.7881042 0.33660191 2.0060788 -410.57955 0 920800 -410.57955 -410.57955 0.12842448 -0.58009127 -0.24176896 1.2071337 -410.57955 0 920873 -410.57955 -410.57955 -0.00423418 -0.0021403694 -0.0071787819 -0.0033833889 -410.57955 0 Loop time of 0.363827 on 1 procs for 454 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 = -410.579016136 -410.579546856 -410.579546856 Force two-norm initial, final = 0.43442 1.08262e-05 Force max component initial, final = 0.272898 6.13623e-06 Final line search alpha, max atom move = 1 6.13623e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29859 | 0.29859 | 0.29859 | 0.0 | 82.07 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 5.02 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.34 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03428 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 920873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920873 -410.58286 -410.58286 -2.4913856 -340.79382 347.33311 -14.013441 -410.58286 0 920900 -410.58297 -410.58297 11.243034 11.536489 10.335576 11.857037 -410.58297 0 921000 -410.58297 -410.58297 0.020641401 0.70368216 -0.32363196 -0.31812599 -410.58297 0 921100 -410.58297 -410.58297 0.017321253 0.019042183 0.02294448 0.0099770969 -410.58297 0 921200 -410.58297 -410.58297 0.00043079137 5.3740148e-05 0.00075510467 0.00048352928 -410.58297 0 921300 -410.58297 -410.58297 2.0182976e-07 4.9408756e-07 -1.2733142e-07 2.3873314e-07 -410.58297 0 921389 -410.58297 -410.58297 1.3264292e-09 1.0236898e-10 2.0773744e-09 1.7995442e-09 -410.58297 0 Loop time of 0.379188 on 1 procs for 516 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 = -410.582856918 -410.582966224 -410.582966224 Force two-norm initial, final = 0.416771 3.51988e-12 Force max component initial, final = 0.296976 1.77567e-12 Final line search alpha, max atom move = 1 1.77567e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32685 | 0.32685 | 0.32685 | 0.0 | 86.20 Neigh | 0.0030231 | 0.0030231 | 0.0030231 | 0.0 | 0.80 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 3.17 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03672 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 921389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921389 -410.56494 -410.56494 50.240773 -379.26697 355.30191 174.68737 -410.56494 0 921400 -410.5652 -410.5652 1.2017474 -5.4256826 -1.3116524 10.342577 -410.5652 0 921500 -410.56522 -410.56522 0.42144285 0.85838651 0.16728536 0.23865669 -410.56522 0 921600 -410.56522 -410.56522 0.062346689 0.030644974 0.086081543 0.070313552 -410.56522 0 921700 -410.56522 -410.56522 0.20992186 -0.0687964 0.45792987 0.24063212 -410.56522 0 921800 -410.56522 -410.56522 0.0094144641 -0.0074610595 0.020033818 0.015670634 -410.56522 0 921847 -410.56522 -410.56522 -0.0047925441 -0.004224476 -0.005169258 -0.0049838984 -410.56522 0 Loop time of 0.352513 on 1 procs for 458 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 = -410.564936905 -410.565223938 -410.565223938 Force two-norm initial, final = 0.472376 7.13195e-06 Force max component initial, final = 0.32428 4.41872e-06 Final line search alpha, max atom move = 1 4.41872e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30083 | 0.30083 | 0.30083 | 0.0 | 85.34 Neigh | 0.0046575 | 0.0046575 | 0.0046575 | 0.0 | 1.32 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 3.17 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03536 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 12 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 : 921847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921847 -410.53203 -410.53203 84.510113 -387.51237 342.59037 298.45234 -410.53203 0 921900 -410.53267 -410.53267 3.2437039 -13.688118 20.372796 3.0464335 -410.53267 0 922000 -410.53268 -410.53268 -0.27176024 -1.1252321 -0.3940966 0.70404801 -410.53268 0 922100 -410.53268 -410.53268 -0.13481081 -0.14225903 -0.21331251 -0.048860909 -410.53268 0 922200 -410.53268 -410.53268 0.0043953362 0.15923267 -0.0053079782 -0.14073868 -410.53268 0 922266 -410.53268 -410.53268 0.00015668306 0.00024396225 0.00013555901 9.0527917e-05 -410.53268 0 Loop time of 0.328038 on 1 procs for 419 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 = -410.532033531 -410.532675909 -410.532675909 Force two-norm initial, final = 0.520366 8.27286e-07 Force max component initial, final = 0.331341 2.08681e-07 Final line search alpha, max atom move = 1 2.08681e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27729 | 0.27729 | 0.27729 | 0.0 | 84.53 Neigh | 0.0070665 | 0.0070665 | 0.0070665 | 0.0 | 2.15 Comm | 0.010545 | 0.010545 | 0.010545 | 0.0 | 3.21 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.03266 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 922266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922266 -410.49119 -410.49119 108.3111 -355.43247 312.1592 368.20656 -410.49119 0 922300 -410.49204 -410.49204 -20.625903 -8.9232478 -39.832133 -13.122329 -410.49204 0 922400 -410.49208 -410.49208 10.815095 12.666091 18.499042 1.2801518 -410.49208 0 922500 -410.49208 -410.49208 -0.071235622 -0.29355908 -0.32757598 0.4074282 -410.49208 0 922600 -410.49208 -410.49208 -0.003741038 0.010949148 0.0022393418 -0.024411604 -410.49208 0 922700 -410.49208 -410.49208 0.0040985843 0.0016936584 0.0060205191 0.0045815754 -410.49208 0 922800 -410.49208 -410.49208 9.5549247e-06 5.1279407e-06 1.5244916e-05 8.2919176e-06 -410.49208 0 922900 -410.49208 -410.49208 -1.8022131e-09 -3.2360723e-10 -2.1724738e-09 -2.9105583e-09 -410.49208 0 922907 -410.49208 -410.49208 -9.5703311e-11 3.3654682e-09 -3.2965387e-09 -3.5603936e-10 -410.49208 0 Loop time of 0.606358 on 1 procs for 641 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 = -410.491189815 -410.492080399 -410.492080399 Force two-norm initial, final = 0.527091 1.0729e-11 Force max component initial, final = 0.314852 2.87888e-12 Final line search alpha, max atom move = 1 2.87888e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51408 | 0.51408 | 0.51408 | 0.0 | 84.78 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 3.30 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 2.84 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.11 Other | | 0.05422 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 922907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922907 -410.44869 -410.44869 132.99022 -268.16275 269.39468 397.73873 -410.44869 0 923000 -410.44962 -410.44962 2.9685009 4.0085436 -0.64791895 5.5448781 -410.44962 0 923100 -410.44963 -410.44963 2.0368248 2.7274636 3.7327282 -0.34971733 -410.44963 0 923200 -410.44963 -410.44963 1.7291213 2.4582859 0.5170841 2.211994 -410.44963 0 923300 -410.44964 -410.44964 -0.084921004 -0.12112568 -0.080590619 -0.053046709 -410.44964 0 923400 -410.44964 -410.44964 0.67554606 0.45595515 0.53964632 1.0310367 -410.44964 0 923500 -410.44964 -410.44964 0.083341313 0.21467897 0.17918478 -0.14383981 -410.44964 0 923600 -410.44964 -410.44964 0.096278717 0.095012727 0.037942293 0.15588113 -410.44964 0 923700 -410.44964 -410.44964 -9.8018032e-06 0.0044811504 0.0030434584 -0.0075540142 -410.44964 0 923800 -410.44964 -410.44964 2.0069463e-05 -1.1004471e-05 5.2968482e-05 1.8244377e-05 -410.44964 0 923810 -410.44964 -410.44964 -2.513879e-06 6.3558085e-05 -8.6687858e-05 1.5588136e-05 -410.44964 0 Loop time of 0.686976 on 1 procs for 903 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 = -410.448688062 -410.449635494 -410.449635494 Force two-norm initial, final = 0.487627 9.33497e-08 Force max component initial, final = 0.340131 7.41293e-08 Final line search alpha, max atom move = 1 7.41293e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5777 | 0.5777 | 0.5777 | 0.0 | 84.09 Neigh | 0.01774 | 0.01774 | 0.01774 | 0.0 | 2.58 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 3.30 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06789 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 923810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923810 -410.40947 -410.40947 159.6853 -133.20323 219.51027 392.74885 -410.40947 0 923900 -410.41031 -410.41031 3.1698591 3.1649425 0.22368398 6.1209509 -410.41031 0 924000 -410.41031 -410.41031 0.83460027 0.12818306 1.7181939 0.65742382 -410.41031 0 924100 -410.41031 -410.41031 0.30929392 -0.047496483 0.76959013 0.20578813 -410.41031 0 924200 -410.41031 -410.41031 -0.013452671 -0.019466981 -0.011302927 -0.0095881055 -410.41031 0 924300 -410.41031 -410.41031 -1.3689469e-05 -0.00025223695 0.00047823323 -0.00026706469 -410.41031 0 924352 -410.41031 -410.41031 -1.1362174e-05 -8.9265151e-06 -1.3132191e-05 -1.2027815e-05 -410.41031 0 Loop time of 0.554765 on 1 procs for 542 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 = -410.409473617 -410.410310835 -410.410310835 Force two-norm initial, final = 0.418931 1.70636e-08 Force max component initial, final = 0.335897 1.12318e-08 Final line search alpha, max atom move = 1 1.12318e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 84.44 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.78 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.05559 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 924352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924352 -410.37716 -410.37716 172.73076 2.4767657 164.57902 351.13649 -410.37716 0 924400 -410.37775 -410.37775 11.556525 29.436727 -20.932824 26.165671 -410.37775 0 924500 -410.37777 -410.37777 0.058247101 0.02431218 -0.036529498 0.18695862 -410.37777 0 924600 -410.37777 -410.37777 0.0058046135 0.0077860517 0.0095216224 0.00010616625 -410.37777 0 924700 -410.37777 -410.37777 0.00081719773 0.0037210431 -0.0036236788 0.0023542289 -410.37777 0 924800 -410.37777 -410.37777 -4.3627341e-06 -4.0076262e-06 -4.6444223e-06 -4.4361537e-06 -410.37777 0 924871 -410.37777 -410.37777 -2.7746831e-09 -7.197038e-09 -2.9339219e-09 1.8069105e-09 -410.37777 0 Loop time of 0.478893 on 1 procs for 519 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 = -410.377162088 -410.377770813 -410.377770813 Force two-norm initial, final = 0.34668 1.08075e-11 Force max component initial, final = 0.300344 6.15692e-12 Final line search alpha, max atom move = 1 6.15692e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38281 | 0.38281 | 0.38281 | 0.0 | 79.94 Neigh | 0.03899 | 0.03899 | 0.03899 | 0.0 | 8.14 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.04233 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 924871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924871 -410.35444 -410.35444 150.03745 77.675951 103.59732 268.83909 -410.35444 0 924900 -410.35474 -410.35474 -10.641495 15.577481 -22.360464 -25.141504 -410.35474 0 925000 -410.35476 -410.35476 0.14170884 0.20239239 -0.12835758 0.35109172 -410.35476 0 925100 -410.35476 -410.35476 -0.12701983 -0.12437509 -0.11949652 -0.1371879 -410.35476 0 925200 -410.35476 -410.35476 -0.003065432 0.011364825 -0.0090155577 -0.011545564 -410.35476 0 925300 -410.35476 -410.35476 0.0016145876 0.0015707894 0.0017586616 0.0015143118 -410.35476 0 925351 -410.35476 -410.35476 3.0637129e-06 3.026327e-06 2.8718372e-06 3.2929745e-06 -410.35476 0 Loop time of 0.421172 on 1 procs for 480 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 = -410.354435618 -410.354756388 -410.354756388 Force two-norm initial, final = 0.264815 5.80378e-09 Force max component initial, final = 0.229981 2.81703e-09 Final line search alpha, max atom move = 1 2.81703e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35038 | 0.35038 | 0.35038 | 0.0 | 83.19 Neigh | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.04 Comm | 0.014085 | 0.014085 | 0.014085 | 0.0 | 3.34 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.13 Other | | 0.04325 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 925351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925351 -410.34316 -410.34316 83.269706 63.915419 35.64949 150.24421 -410.34316 0 925400 -410.34324 -410.34324 -1.8275463 -2.3086615 -0.94033073 -2.2336466 -410.34324 0 925500 -410.34324 -410.34324 -0.82725796 -2.041984 0.45619196 -0.89598183 -410.34324 0 925600 -410.34324 -410.34324 -0.30669537 -0.054509933 -0.47409338 -0.3914828 -410.34324 0 925700 -410.34324 -410.34324 -0.077290575 -0.028897567 -0.15134042 -0.05163374 -410.34324 0 925800 -410.34324 -410.34324 0.00027594026 -0.00041644765 0.0077749429 -0.0065306745 -410.34324 0 925900 -410.34324 -410.34324 1.4119368e-05 6.8253327e-06 1.637104e-05 1.9161732e-05 -410.34324 0 926000 -410.34324 -410.34324 7.5880804e-07 2.624826e-06 1.2119345e-06 -1.5603364e-06 -410.34324 0 926100 -410.34324 -410.34324 -5.7093043e-09 3.4733053e-09 -2.0521762e-09 -1.8549042e-08 -410.34324 0 926200 -410.34324 -410.34324 -9.8020352e-09 -3.3498727e-08 -1.9062573e-08 2.3155194e-08 -410.34324 0 926210 -410.34324 -410.34324 4.1841726e-09 -1.5017658e-09 6.0730371e-09 7.9812465e-09 -410.34324 0 Loop time of 0.741427 on 1 procs for 859 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 = -410.343157116 -410.34323739 -410.34323739 Force two-norm initial, final = 0.146501 9.52762e-12 Force max component initial, final = 0.128542 6.82842e-12 Final line search alpha, max atom move = 1 6.82842e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63029 | 0.63029 | 0.63029 | 0.0 | 85.01 Neigh | 0.0081556 | 0.0081556 | 0.0081556 | 0.0 | 1.10 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 3.27 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.13 Other | | 0.07756 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 926210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926210 -410.34384 -410.34384 -8.7401285 -1.7317228 -35.415507 10.926844 -410.34384 0 926300 -410.34386 -410.34386 -0.36587269 -2.1715613 0.82390191 0.25004134 -410.34386 0 926400 -410.34386 -410.34386 -0.013902401 0.030592533 -0.090120021 0.017820285 -410.34386 0 926500 -410.34386 -410.34386 0.010172364 0.0045176539 0.016669836 0.0093296021 -410.34386 0 926600 -410.34386 -410.34386 0.00070021839 0.00071397195 0.00068616681 0.0007005164 -410.34386 0 926700 -410.34386 -410.34386 -1.0878364e-05 -1.7609289e-05 -1.6324389e-05 1.2985874e-06 -410.34386 0 926800 -410.34386 -410.34386 -5.3536371e-07 -2.5363121e-07 -3.2463615e-07 -1.0278238e-06 -410.34386 0 926900 -410.34386 -410.34386 9.7385772e-09 6.741765e-09 1.0251648e-08 1.2222319e-08 -410.34386 0 926927 -410.34386 -410.34386 6.8605218e-10 7.3597841e-11 2.8275845e-09 -8.4302576e-10 -410.34386 0 Loop time of 0.714559 on 1 procs for 717 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 = -410.343837204 -410.343855773 -410.343855773 Force two-norm initial, final = 0.0377889 4.39895e-12 Force max component initial, final = 0.0303018 2.41933e-12 Final line search alpha, max atom move = 1 2.41933e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57781 | 0.57781 | 0.57781 | 0.0 | 80.86 Neigh | 0.0033321 | 0.0033321 | 0.0033321 | 0.0 | 0.47 Comm | 0.051639 | 0.051639 | 0.051639 | 0.0 | 7.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.08085 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 926927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926927 -410.35541 -410.35541 -91.103531 -40.710331 -102.23194 -130.36833 -410.35541 0 927000 -410.35558 -410.35558 -2.8541429 -6.8093402 -0.15108553 -1.602003 -410.35558 0 927100 -410.35558 -410.35558 -1.0592766 -2.2080832 -2.0999819 1.1302354 -410.35558 0 927200 -410.35558 -410.35558 -0.68663865 -2.0600877 0.27070832 -0.27053661 -410.35558 0 927300 -410.35558 -410.35558 -0.0436374 0.013565687 -0.13221523 -0.012262661 -410.35558 0 927400 -410.35558 -410.35558 -7.0485027e-05 0.00018252662 0.00075716708 -0.0011511488 -410.35558 0 927500 -410.35558 -410.35558 -0.00014409197 -0.00049869027 -9.7933807e-05 0.00016434818 -410.35558 0 927600 -410.35558 -410.35558 -1.0396172e-06 3.2613867e-06 3.6816477e-06 -1.0061886e-05 -410.35558 0 927610 -410.35558 -410.35558 -3.1410945e-07 -7.3353154e-07 -1.230884e-07 -8.570842e-08 -410.35558 0 Loop time of 0.853314 on 1 procs for 683 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 = -410.355406026 -410.355579341 -410.355579341 Force two-norm initial, final = 0.15708 7.01869e-10 Force max component initial, final = 0.111543 6.27574e-10 Final line search alpha, max atom move = 1 6.27574e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72806 | 0.72806 | 0.72806 | 0.0 | 85.32 Neigh | 0.0059278 | 0.0059278 | 0.0059278 | 0.0 | 0.69 Comm | 0.045855 | 0.045855 | 0.045855 | 0.0 | 5.37 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.08 Other | | 0.07262 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 927610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927610 -410.37604 -410.37604 -142.73653 -4.5304149 -161.42624 -262.25294 -410.37604 0 927700 -410.37651 -410.37651 3.019932 2.0277063 6.1115464 0.92054324 -410.37651 0 927800 -410.37651 -410.37651 0.36688241 0.46784409 0.054144312 0.57865883 -410.37651 0 927900 -410.37651 -410.37651 0.16055836 0.15364788 0.10147945 0.22654774 -410.37651 0 928000 -410.37651 -410.37651 -0.30479943 0.96868486 -2.0753191 0.19223598 -410.37651 0 928100 -410.37651 -410.37651 -0.079439343 -0.13395008 -0.051218613 -0.053149332 -410.37651 0 928200 -410.37651 -410.37651 -0.009257797 -0.0068126782 -0.017031116 -0.0039295966 -410.37651 0 928300 -410.37651 -410.37651 -0.00017729681 -0.00062463477 0.000432942 -0.00034019767 -410.37651 0 928400 -410.37651 -410.37651 2.5290646e-09 -3.0261748e-08 6.7074257e-09 3.1141516e-08 -410.37651 0 928438 -410.37651 -410.37651 -3.678427e-08 -9.1632282e-08 -5.2695124e-08 3.3974595e-08 -410.37651 0 Loop time of 0.663933 on 1 procs for 828 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 = -410.376036047 -410.376509971 -410.376509971 Force two-norm initial, final = 0.278479 9.51943e-11 Force max component initial, final = 0.224368 7.83843e-11 Final line search alpha, max atom move = 1 7.83843e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56176 | 0.56176 | 0.56176 | 0.0 | 84.61 Neigh | 0.0078292 | 0.0078292 | 0.0078292 | 0.0 | 1.18 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 3.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.12 Other | | 0.0731 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 928438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928438 -410.40391 -410.40391 -168.63358 87.586362 -215.19908 -378.28803 -410.40391 0 928500 -410.40472 -410.40472 16.435351 23.185972 5.6338665 20.486215 -410.40472 0 928600 -410.40474 -410.40474 -1.2028658 0.88865786 -4.4969867 -0.00026859779 -410.40474 0 928700 -410.40474 -410.40474 -0.19720743 -0.51200339 0.043413232 -0.12303215 -410.40474 0 928800 -410.40474 -410.40474 -0.022906675 0.058858185 0.0444601 -0.17203831 -410.40474 0 928900 -410.40474 -410.40474 7.2373651e-05 8.3552129e-05 5.9424702e-05 7.4144123e-05 -410.40474 0 929000 -410.40474 -410.40474 4.7669153e-06 4.7457572e-06 4.2494106e-06 5.3055781e-06 -410.40474 0 929094 -410.40474 -410.40474 -6.1844717e-08 -1.4995433e-08 -1.1412429e-07 -5.6414422e-08 -410.40474 0 Loop time of 0.52115 on 1 procs for 656 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 = -410.403908723 -410.404743723 -410.404743723 Force two-norm initial, final = 0.396305 1.09972e-10 Force max component initial, final = 0.323604 9.76194e-11 Final line search alpha, max atom move = 1 9.76194e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43254 | 0.43254 | 0.43254 | 0.0 | 83.00 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 4.33 Comm | 0.017152 | 0.017152 | 0.017152 | 0.0 | 3.29 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.04819 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 929094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929094 -410.43689 -410.43689 -179.241 188.55244 -265.50153 -460.77391 -410.43689 0 929100 -410.43765 -410.43765 134.14264 131.37545 208.2669 62.785564 -410.43765 0 929200 -410.43801 -410.43801 4.9805155 -6.3888867 25.99956 -4.6691269 -410.43801 0 929300 -410.43803 -410.43803 -1.9310662 2.2152187 -4.51494 -3.4934772 -410.43803 0 929400 -410.43803 -410.43803 1.4358544 0.32551861 1.8408722 2.1411724 -410.43803 0 929500 -410.43803 -410.43803 0.31837843 0.35937818 0.31022342 0.2855337 -410.43803 0 929600 -410.43803 -410.43803 -0.0012469132 0.040576501 0.0070187885 -0.051336029 -410.43803 0 929700 -410.43803 -410.43803 -8.6699472e-07 1.1916049e-05 -2.3194597e-05 8.6775636e-06 -410.43803 0 929800 -410.43803 -410.43803 1.0074419e-06 1.0253306e-06 1.0039382e-06 9.9305675e-07 -410.43803 0 929830 -410.43803 -410.43803 2.9894654e-07 5.3993826e-07 1.5318756e-09 3.5536947e-07 -410.43803 0 Loop time of 0.601034 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 = -410.436887961 -410.438028459 -410.438028459 Force two-norm initial, final = 0.498901 5.83173e-10 Force max component initial, final = 0.394111 4.61663e-10 Final line search alpha, max atom move = 1 4.61663e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47835 | 0.47835 | 0.47835 | 0.0 | 79.59 Neigh | 0.043689 | 0.043689 | 0.043689 | 0.0 | 7.27 Comm | 0.020954 | 0.020954 | 0.020954 | 0.0 | 3.49 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.0572 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 102 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 : 929830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929830 -410.47145 -410.47145 -174.14287 267.67354 -310.37985 -479.72231 -410.47145 0 929900 -410.47263 -410.47263 -40.343668 -35.883929 -52.027656 -33.119419 -410.47263 0 930000 -410.47265 -410.47265 1.1710224 1.2354935 0.91583723 1.3617363 -410.47265 0 930100 -410.47265 -410.47265 1.3021808 1.6075731 2.1667841 0.13218506 -410.47265 0 930200 -410.47265 -410.47265 1.801429 1.1423695 0.77199161 3.489926 -410.47265 0 930300 -410.47265 -410.47265 0.12783507 0.19952606 0.023282604 0.16069654 -410.47265 0 930400 -410.47265 -410.47265 0.07059459 0.089427934 0.022099443 0.10025639 -410.47265 0 930500 -410.47265 -410.47265 0.043261823 0.02706617 -0.0009465307 0.10366583 -410.47265 0 930600 -410.47265 -410.47265 0.0057987525 0.0078742551 0.0050702348 0.0044517676 -410.47265 0 930668 -410.47265 -410.47265 4.4424314e-05 0.00077477259 -0.00090180777 0.00026030812 -410.47265 0 Loop time of 0.73865 on 1 procs for 838 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471445527 -410.472653498 -410.472653498 Force two-norm initial, final = 0.554141 1.07542e-06 Force max component initial, final = 0.410255 7.71223e-07 Final line search alpha, max atom move = 1 7.71223e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 82.88 Neigh | 0.02783 | 0.02783 | 0.02783 | 0.0 | 3.77 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 4.67 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.11 Other | | 0.06315 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 930668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930668 -410.50186 -410.50186 -143.14553 322.81626 -344.31453 -407.93833 -410.50186 0 930700 -410.5027 -410.5027 3.6659273 1.6426329 1.6491137 7.7060353 -410.5027 0 930800 -410.50277 -410.50277 -0.91166329 -0.35621996 -1.6146076 -0.76416235 -410.50277 0 930900 -410.50277 -410.50277 1.9134683 2.8911118 0.89265261 1.9566405 -410.50277 0 931000 -410.50277 -410.50277 0.95414912 1.4098034 0.72841704 0.72422688 -410.50277 0 931100 -410.50277 -410.50277 -0.016856004 0.030997755 -0.080049324 -0.0015164412 -410.50277 0 931200 -410.50277 -410.50277 -0.0016888298 -0.0017318225 -0.0010215306 -0.0023131364 -410.50277 0 931255 -410.50277 -410.50277 2.1948701e-06 4.4533508e-06 2.4842783e-06 -3.5301898e-07 -410.50277 0 Loop time of 0.536346 on 1 procs for 587 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 = -410.501859365 -410.502771486 -410.502771486 Force two-norm initial, final = 0.543989 1.52402e-08 Force max component initial, final = 0.348813 3.8062e-09 Final line search alpha, max atom move = 1 3.8062e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44618 | 0.44618 | 0.44618 | 0.0 | 83.19 Neigh | 0.019211 | 0.019211 | 0.019211 | 0.0 | 3.58 Comm | 0.027347 | 0.027347 | 0.027347 | 0.0 | 5.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.04292 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 931255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931255 -410.52056 -410.52056 -79.225391 358.7134 -361.22105 -235.16852 -410.52056 0 931300 -410.52094 -410.52094 -9.3731261 1.2729124 -18.977013 -10.415278 -410.52094 0 931400 -410.52095 -410.52095 -0.80308701 -3.4048758 -1.1791591 2.1747738 -410.52095 0 931500 -410.52095 -410.52095 0.096649899 0.11568563 0.20684338 -0.032579308 -410.52095 0 931600 -410.52095 -410.52095 0.12733826 0.28948544 0.078339525 0.014189799 -410.52095 0 931700 -410.52096 -410.52096 0.0058570734 0.05333159 0.028753071 -0.064513442 -410.52096 0 931800 -410.52096 -410.52096 0.0001459992 0.00081428414 -0.00052071439 0.00014442786 -410.52096 0 931900 -410.52096 -410.52096 3.4842763e-06 -2.8113037e-05 3.3576116e-05 4.9897499e-06 -410.52096 0 932000 -410.52096 -410.52096 -3.12373e-07 -1.2132647e-06 4.4385664e-07 -1.6771091e-07 -410.52096 0 932081 -410.52096 -410.52096 -1.3542485e-09 3.4517746e-09 -4.5499056e-09 -2.9646146e-09 -410.52096 0 Loop time of 0.601877 on 1 procs for 826 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 = -410.520557883 -410.520955086 -410.520955086 Force two-norm initial, final = 0.483765 9.93471e-12 Force max component initial, final = 0.308828 3.89077e-12 Final line search alpha, max atom move = 1 3.89077e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50605 | 0.50605 | 0.50605 | 0.0 | 84.08 Neigh | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.62 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 3.35 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.05902 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 40 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 : 932081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932081 -410.51972 -410.51972 13.567474 368.3012 -356.66881 29.070037 -410.51972 0 932100 -410.51985 -410.51985 -5.0899154 -4.4798538 -3.390667 -7.3992255 -410.51985 0 932200 -410.51986 -410.51986 -2.8348489 -1.8410763 -2.5688342 -4.0946361 -410.51986 0 932300 -410.51986 -410.51986 -0.40918815 -0.024722443 -1.5416772 0.33883519 -410.51986 0 932400 -410.51986 -410.51986 -0.35300517 -1.0481378 0.46159518 -0.47247287 -410.51986 0 932500 -410.51986 -410.51986 0.10315126 0.058781592 0.29937541 -0.048703223 -410.51986 0 932600 -410.51986 -410.51986 -0.0011038975 -0.0007050669 -0.0036284574 0.0010218317 -410.51986 0 932700 -410.51986 -410.51986 -7.9122059e-07 -2.0610652e-05 2.4709306e-05 -6.4723166e-06 -410.51986 0 932800 -410.51986 -410.51986 -4.6649944e-07 -8.3195992e-07 -2.6668609e-07 -3.008523e-07 -410.51986 0 932871 -410.51986 -410.51986 8.3013185e-09 1.4863911e-08 1.0414315e-08 -3.7427014e-10 -410.51986 0 Loop time of 0.572111 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 = -410.519721603 -410.519860506 -410.519860506 Force two-norm initial, final = 0.439668 1.87991e-11 Force max component initial, final = 0.31486 1.27034e-11 Final line search alpha, max atom move = 1 1.27034e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48873 | 0.48873 | 0.48873 | 0.0 | 85.43 Neigh | 0.0059807 | 0.0059807 | 0.0059807 | 0.0 | 1.05 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.27 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.14 Other | | 0.05774 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 932871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932871 -410.49375 -410.49375 124.37393 345.35972 -329.07936 356.84143 -410.49375 0 932900 -410.49442 -410.49442 -9.6505025 5.8750689 50.649245 -85.475821 -410.49442 0 933000 -410.49447 -410.49447 -1.9159792 -3.9483222 3.869676 -5.6692915 -410.49447 0 933100 -410.49447 -410.49447 -2.8395308 -0.97958999 -5.726586 -1.8124165 -410.49447 0 933200 -410.49447 -410.49447 -0.2990056 -0.077262301 -0.29938182 -0.52037267 -410.49447 0 933300 -410.49447 -410.49447 0.058423174 0.0075597717 0.1814629 -0.013753152 -410.49447 0 933400 -410.49447 -410.49447 0.051606456 -0.054107509 0.092677895 0.11624898 -410.49447 0 933500 -410.49447 -410.49447 0.0018481916 0.0040072021 0.011740531 -0.010203158 -410.49447 0 933600 -410.49447 -410.49447 8.1718093e-06 -4.9823433e-05 -6.7388849e-05 0.00014172771 -410.49447 0 933700 -410.49447 -410.49447 -1.3164326e-08 -1.2950261e-08 2.3900251e-08 -5.0442966e-08 -410.49447 0 933800 -410.49447 -410.49447 -4.1979574e-09 -4.9047644e-09 -7.3219974e-11 -7.6158877e-09 -410.49447 0 933828 -410.49447 -410.49447 -6.1996279e-09 -1.4840233e-09 -6.9200504e-09 -1.019481e-08 -410.49447 0 Loop time of 0.757216 on 1 procs for 957 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 = -410.493747491 -410.494474548 -410.494474548 Force two-norm initial, final = 0.518471 1.08668e-11 Force max component initial, final = 0.305066 8.71483e-12 Final line search alpha, max atom move = 1 8.71483e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64151 | 0.64151 | 0.64151 | 0.0 | 84.72 Neigh | 0.016376 | 0.016376 | 0.016376 | 0.0 | 2.16 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 3.20 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.13 Other | | 0.0739 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 38 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 : 933828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933828 -410.44153 -410.44153 235.39055 289.66246 -281.46087 697.97006 -410.44153 0 933900 -410.4439 -410.4439 1.8561289 -1.3923253 2.2747497 4.6859624 -410.4439 0 934000 -410.44392 -410.44392 -0.78254167 -0.23199742 -0.0075065885 -2.108121 -410.44392 0 934100 -410.44392 -410.44392 -0.15057824 0.080200057 -0.25219193 -0.27974284 -410.44392 0 934200 -410.44392 -410.44392 -0.43562828 -0.99859041 -0.31813447 0.009840054 -410.44392 0 934300 -410.44392 -410.44392 -0.00066045802 -0.00053402836 0.0024011504 -0.0038484961 -410.44392 0 934400 -410.44392 -410.44392 -0.0002240417 -0.00032622335 -0.0003086375 -3.7264244e-05 -410.44392 0 934431 -410.44392 -410.44392 0.0022214208 0.00016062463 0.0030011484 0.0035024893 -410.44392 0 Loop time of 0.498373 on 1 procs for 603 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 = -410.441529352 -410.443924472 -410.443924472 Force two-norm initial, final = 0.714882 4.05105e-06 Force max component initial, final = 0.596761 2.99409e-06 Final line search alpha, max atom move = 1 2.99409e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4055 | 0.4055 | 0.4055 | 0.0 | 81.36 Neigh | 0.02833 | 0.02833 | 0.02833 | 0.0 | 5.68 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 3.36 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.04708 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 68 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 : 934431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934431 -410.36686 -410.36686 324.53099 206.89181 -220.58277 987.28393 -410.36686 0 934500 -410.37147 -410.37147 9.9279654 62.347879 -41.701838 9.1378555 -410.37147 0 934600 -410.3715 -410.3715 1.4160324 0.61108568 2.1940749 1.4429367 -410.3715 0 934700 -410.3715 -410.3715 -0.19015584 -0.20212162 1.3172929 -1.6856388 -410.3715 0 934800 -410.3715 -410.3715 0.082779761 0.43953757 -0.27228844 0.08109016 -410.3715 0 934900 -410.3715 -410.3715 0.0029058801 0.0033590644 0.002566471 0.0027921048 -410.3715 0 935000 -410.3715 -410.3715 1.487183e-05 6.07964e-05 -0.00010627474 9.0093833e-05 -410.3715 0 935070 -410.3715 -410.3715 3.7989705e-07 1.0910996e-05 -3.8693609e-06 -5.9019444e-06 -410.3715 0 Loop time of 0.609112 on 1 procs for 639 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 = -410.366864618 -410.371501101 -410.371501101 Force two-norm initial, final = 0.924066 1.15874e-08 Force max component initial, final = 0.844286 9.33339e-09 Final line search alpha, max atom move = 1 9.33339e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50031 | 0.50031 | 0.50031 | 0.0 | 82.14 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 3.80 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.06731 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 58 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 : 935070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935070 -410.27628 -410.27628 376.97576 108.21879 -155.824 1178.5325 -410.27628 0 935100 -410.28249 -410.28249 -55.775612 -73.320622 -38.214662 -55.791553 -410.28249 0 935200 -410.28283 -410.28283 4.16175 0.80806301 4.9437342 6.7334529 -410.28283 0 935300 -410.28284 -410.28284 0.76853807 1.3668226 1.8971366 -0.95834507 -410.28284 0 935400 -410.28284 -410.28284 -2.2021981 -3.6673672 -2.5973503 -0.3418768 -410.28284 0 935500 -410.28284 -410.28284 -0.0010244704 -0.021153009 -0.0091184105 0.027198008 -410.28284 0 935600 -410.28284 -410.28284 -5.3083867e-05 -4.9958736e-05 -5.1861532e-05 -5.7431333e-05 -410.28284 0 935700 -410.28284 -410.28284 -1.0189338e-09 2.5807986e-08 3.6914307e-09 -3.2556218e-08 -410.28284 0 935778 -410.28284 -410.28284 3.3437108e-08 9.4470624e-09 4.0332589e-08 5.0531673e-08 -410.28284 0 Loop time of 0.563873 on 1 procs for 708 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 = -410.27627897 -410.282836355 -410.282836355 Force two-norm initial, final = 1.07453 5.60014e-11 Force max component initial, final = 1.0081 4.32133e-11 Final line search alpha, max atom move = 1 4.32133e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45965 | 0.45965 | 0.45965 | 0.0 | 81.52 Neigh | 0.027875 | 0.027875 | 0.027875 | 0.0 | 4.94 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 3.48 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.0559 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 935778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935778 -410.17641 -410.17641 401.36206 15.986708 -93.658679 1281.7582 -410.17641 0 935800 -410.18348 -410.18348 -48.034615 -162.67295 29.305178 -10.736074 -410.18348 0 935900 -410.18412 -410.18412 -2.6414657 -20.035036 10.810813 1.2998253 -410.18412 0 936000 -410.18413 -410.18413 0.8552346 1.2540131 0.87488868 0.43680205 -410.18413 0 936100 -410.18413 -410.18413 0.81275908 0.27802182 0.62247552 1.5377799 -410.18413 0 936200 -410.18413 -410.18413 0.099669435 0.22471804 -0.022502492 0.096792757 -410.18413 0 936300 -410.18413 -410.18413 0.49906391 0.5000409 0.36981443 0.62733639 -410.18413 0 936400 -410.18413 -410.18413 0.05635922 0.08875671 0.019134071 0.061186877 -410.18413 0 936500 -410.18413 -410.18413 0.069522581 0.10221162 0.036451989 0.069904129 -410.18413 0 936600 -410.18413 -410.18413 1.4070858e-06 -5.0334123e-05 -7.7752741e-05 0.00013230812 -410.18413 0 936700 -410.18413 -410.18413 2.758714e-06 2.71135e-06 3.2830652e-06 2.2817267e-06 -410.18413 0 936777 -410.18413 -410.18413 -9.239823e-08 -6.9385733e-08 -6.1831936e-08 -1.4597702e-07 -410.18413 0 Loop time of 0.816897 on 1 procs for 999 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 = -410.176408817 -410.184134222 -410.184134222 Force two-norm initial, final = 1.16111 1.48468e-10 Force max component initial, final = 1.09673 1.24874e-10 Final line search alpha, max atom move = 1 1.24874e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68404 | 0.68404 | 0.68404 | 0.0 | 83.74 Neigh | 0.034157 | 0.034157 | 0.034157 | 0.0 | 4.18 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 3.13 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.12 Other | | 0.07198 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 936777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936777 -410.07345 -410.07345 418.8808 -44.634001 -37.439174 1338.7156 -410.07345 0 936800 -410.08099 -410.08099 -4.0641526 -167.78875 205.0578 -49.461506 -410.08099 0 936900 -410.08169 -410.08169 4.2556424 3.8329822 2.5387042 6.3952409 -410.08169 0 937000 -410.08169 -410.08169 -0.22090277 -0.30631203 -0.37193686 0.015540587 -410.08169 0 937100 -410.08169 -410.08169 -0.00091408874 0.001393309 -0.0085909823 0.004455407 -410.08169 0 937173 -410.08169 -410.08169 0.0012711901 0.0015195172 0.0013934586 0.00090059444 -410.08169 0 Loop time of 0.412522 on 1 procs for 396 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 = -410.073448247 -410.081690458 -410.081690458 Force two-norm initial, final = 1.21101 2.59361e-06 Force max component initial, final = 1.14583 1.30131e-06 Final line search alpha, max atom move = 1 1.30131e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28654 | 0.28654 | 0.28654 | 0.0 | 69.46 Neigh | 0.066139 | 0.066139 | 0.066139 | 0.0 | 16.03 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 2.88 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.04752 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 66 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 : 937173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937173 -409.97344 -409.97344 432.3034 -70.622659 6.6940008 1360.8389 -409.97344 0 937200 -409.98112 -409.98112 -38.888611 -87.512231 -40.913495 11.759894 -409.98112 0 937300 -409.9816 -409.9816 6.1939634 7.2577473 6.0699433 5.2541997 -409.9816 0 937400 -409.98161 -409.98161 0.69085125 -1.015808 1.0177432 2.0706186 -409.98161 0 937500 -409.98161 -409.98161 0.28315093 -0.15491124 0.17043906 0.83392498 -409.98161 0 937600 -409.98161 -409.98161 -0.066525396 -0.050321387 -0.055746593 -0.093508208 -409.98161 0 937700 -409.98161 -409.98161 5.3351354e-06 0.00072578212 -0.00041436859 -0.00029540812 -409.98161 0 937800 -409.98161 -409.98161 1.8179874e-07 -1.0086317e-05 1.7118448e-05 -6.4867354e-06 -409.98161 0 937900 -409.98161 -409.98161 1.0109197e-07 1.1085369e-07 9.2777981e-08 9.9644252e-08 -409.98161 0 937963 -409.98161 -409.98161 1.7962437e-08 3.4340998e-08 5.3589835e-08 -3.4043523e-08 -409.98161 0 Loop time of 0.600159 on 1 procs for 790 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 = -409.973444752 -409.981607196 -409.981607196 Force two-norm initial, final = 1.22885 6.22942e-11 Force max component initial, final = 1.16516 4.58989e-11 Final line search alpha, max atom move = 1 4.58989e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49508 | 0.49508 | 0.49508 | 0.0 | 82.49 Neigh | 0.025725 | 0.025725 | 0.025725 | 0.0 | 4.29 Comm | 0.020454 | 0.020454 | 0.020454 | 0.0 | 3.41 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.12 Other | | 0.05801 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 937963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937963 -409.88134 -409.88134 422.5764 -86.401618 29.589739 1324.5411 -409.88134 0 938000 -409.88841 -409.88841 46.178602 102.39001 26.738237 9.4075612 -409.88841 0 938100 -409.88873 -409.88873 -1.3438998 -0.0025396982 -3.5463933 -0.48276634 -409.88873 0 938200 -409.88874 -409.88874 0.12985404 -0.030197439 0.54102381 -0.12126426 -409.88874 0 938300 -409.88874 -409.88874 0.0085451478 0.069922564 0.070130824 -0.11441794 -409.88874 0 938400 -409.88874 -409.88874 -7.4867405e-05 -0.0008936293 0.00082444872 -0.00015542164 -409.88874 0 938500 -409.88874 -409.88874 -1.95939e-06 -2.1714626e-06 2.8744715e-06 -6.581179e-06 -409.88874 0 938600 -409.88874 -409.88874 -6.0300754e-08 2.2006701e-07 -1.6709408e-07 -2.3387519e-07 -409.88874 0 938641 -409.88874 -409.88874 4.8123522e-10 2.7252506e-09 8.7246196e-10 -2.1540069e-09 -409.88874 0 Loop time of 0.525622 on 1 procs for 678 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 = -409.881338651 -409.888736764 -409.888736764 Force two-norm initial, final = 1.19407 7.38752e-12 Force max component initial, final = 1.13449 2.33551e-12 Final line search alpha, max atom move = 1 2.33551e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42836 | 0.42836 | 0.42836 | 0.0 | 81.50 Neigh | 0.028187 | 0.028187 | 0.028187 | 0.0 | 5.36 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.44 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.04 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.05017 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 72 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 : 938641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938641 -409.90046 -409.90046 -62.786697 -18.257113 30.165097 -200.26807 -409.90046 0 938700 -409.90059 -409.90059 2.484496 5.920949 0.32385378 1.2086853 -409.90059 0 938800 -409.9006 -409.9006 -0.077421043 -0.091404112 -0.060092957 -0.080766061 -409.9006 0 938871 -409.9006 -409.9006 0.0018033735 -0.0146102 0.0031104504 0.01690987 -409.9006 0 Loop time of 0.170575 on 1 procs for 230 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 = -409.900455877 -409.900595882 -409.900595882 Force two-norm initial, final = 0.179636 2.72573e-05 Force max component initial, final = 0.171595 1.44892e-05 Final line search alpha, max atom move = 1 1.44892e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14157 | 0.14157 | 0.14157 | 0.0 | 83.00 Neigh | 0.0069537 | 0.0069537 | 0.0069537 | 0.0 | 4.08 Comm | 0.0057254 | 0.0057254 | 0.0057254 | 0.0 | 3.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.12 Other | | 0.01608 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 938871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938871 -409.81134 -409.81134 364.78554 -128.61039 21.14871 1201.8183 -409.81134 0 938900 -409.81694 -409.81694 -43.037873 24.141602 -65.166949 -88.088271 -409.81694 0 939000 -409.81729 -409.81729 1.7994662 3.115807 1.0429169 1.2396748 -409.81729 0 939100 -409.81729 -409.81729 0.22191959 0.41827616 0.21414029 0.033342319 -409.81729 0 939200 -409.81729 -409.81729 1.0683413 1.3566697 0.49211486 1.3562393 -409.81729 0 939300 -409.81729 -409.81729 0.011818868 -0.0084269388 0.0013496381 0.042533906 -409.81729 0 939400 -409.81729 -409.81729 -0.00018467988 -0.022296959 0.0089820295 0.01276089 -409.81729 0 939500 -409.81729 -409.81729 0.0019254213 0.0017998352 0.00056100498 0.0034154238 -409.81729 0 939600 -409.81729 -409.81729 -3.0524316e-07 -1.4406098e-05 -8.6845292e-06 2.2174898e-05 -409.81729 0 939700 -409.81729 -409.81729 -1.464906e-08 -2.306842e-09 -1.7280463e-08 -2.4359876e-08 -409.81729 0 939751 -409.81729 -409.81729 -2.2725635e-08 -2.6799558e-08 -1.9704773e-08 -2.1672575e-08 -409.81729 0 Loop time of 0.742596 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 = -409.811344399 -409.817290692 -409.817290692 Force two-norm initial, final = 1.08531 3.47393e-11 Force max component initial, final = 1.02969 2.29727e-11 Final line search alpha, max atom move = 1 2.29727e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60755 | 0.60755 | 0.60755 | 0.0 | 81.81 Neigh | 0.03526 | 0.03526 | 0.03526 | 0.0 | 4.75 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 3.39 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.07353 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 939751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939751 -409.74022 -409.74022 307.92495 -144.85254 15.025209 1053.6022 -409.74022 0 939800 -409.74459 -409.74459 -15.79656 -11.890674 -7.5434221 -27.955583 -409.74459 0 939900 -409.74473 -409.74473 -2.0915802 -7.1236481 -2.9533064 3.802214 -409.74473 0 940000 -409.74473 -409.74473 -0.67519802 -1.1160895 0.54379008 -1.4532946 -409.74473 0 940100 -409.74473 -409.74473 0.44699469 0.53833285 0.24764221 0.55500901 -409.74473 0 940200 -409.74473 -409.74473 0.0065227552 0.0099226219 0.0065542109 0.0030914329 -409.74473 0 940300 -409.74473 -409.74473 0.0028287361 0.0048888464 0.0015700049 0.0020273569 -409.74473 0 940400 -409.74473 -409.74473 8.9342488e-06 -0.00011813145 5.5403381e-05 8.9530815e-05 -409.74473 0 940500 -409.74473 -409.74473 6.7861589e-07 5.3084776e-06 -2.5140839e-07 -3.0212216e-06 -409.74473 0 940526 -409.74473 -409.74473 1.5843243e-08 1.4621615e-08 1.6436997e-08 1.6471118e-08 -409.74473 0 Loop time of 0.635168 on 1 procs for 775 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 = -409.740216923 -409.744733422 -409.744733422 Force two-norm initial, final = 0.953929 2.83645e-11 Force max component initial, final = 0.902994 1.41149e-11 Final line search alpha, max atom move = 1 1.41149e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52046 | 0.52046 | 0.52046 | 0.0 | 81.94 Neigh | 0.030289 | 0.030289 | 0.030289 | 0.0 | 4.77 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 3.38 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.13 Other | | 0.06196 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 940526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940526 -409.68011 -409.68011 251.74071 -137.23004 9.5693908 882.88278 -409.68011 0 940600 -409.68327 -409.68327 -4.3425182 -9.3317344 11.621979 -15.3178 -409.68327 0 940700 -409.68329 -409.68329 2.6683325 3.4609525 3.2131413 1.3309038 -409.68329 0 940800 -409.68329 -409.68329 0.86431061 0.76849717 0.8579383 0.96649637 -409.68329 0 940900 -409.68329 -409.68329 -0.3765763 -0.27519928 -0.45562501 -0.3989046 -409.68329 0 941000 -409.68329 -409.68329 -0.097972108 -0.11457729 -0.044167918 -0.13517112 -409.68329 0 941100 -409.68329 -409.68329 -0.0075083466 -0.040603571 0.029064756 -0.010986225 -409.68329 0 941160 -409.68329 -409.68329 -0.0075287977 -0.005193159 -0.010609514 -0.00678372 -409.68329 0 Loop time of 0.501119 on 1 procs for 634 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 = -409.680113432 -409.683288562 -409.683288562 Force two-norm initial, final = 0.801238 1.2319e-05 Force max component initial, final = 0.756889 9.09732e-06 Final line search alpha, max atom move = 1 9.09732e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40823 | 0.40823 | 0.40823 | 0.0 | 81.46 Neigh | 0.026775 | 0.026775 | 0.026775 | 0.0 | 5.34 Comm | 0.017168 | 0.017168 | 0.017168 | 0.0 | 3.43 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.04824 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 941160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941160 -409.63093 -409.63093 207.69881 -95.171463 8.6382849 709.62962 -409.63093 0 941200 -409.63291 -409.63291 -6.296125 -44.591795 56.333432 -30.630012 -409.63291 0 941300 -409.633 -409.633 1.6345674 2.0497523 2.7116336 0.14231649 -409.633 0 941400 -409.633 -409.633 2.6274116 1.0388905 0.93721253 5.9061318 -409.633 0 941500 -409.633 -409.633 1.2982154 1.5950692 1.4931951 0.80638184 -409.633 0 941600 -409.633 -409.633 0.59637809 0.08200967 0.7122489 0.9948757 -409.633 0 941700 -409.633 -409.633 0.0019620487 -0.0023752301 0.015944518 -0.0076831422 -409.633 0 941800 -409.633 -409.633 1.4868628e-05 0.00097041352 -0.00047373246 -0.00045207519 -409.633 0 941900 -409.633 -409.633 2.2550474e-06 2.0186702e-06 7.3997958e-06 -2.6533238e-06 -409.633 0 941980 -409.633 -409.633 1.8619303e-08 8.2803083e-08 -4.8594593e-08 2.1649421e-08 -409.633 0 Loop time of 0.823708 on 1 procs for 820 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 = -409.630930522 -409.633004394 -409.633004394 Force two-norm initial, final = 0.642563 8.49279e-11 Force max component initial, final = 0.608502 7.10229e-11 Final line search alpha, max atom move = 1 7.10229e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64668 | 0.64668 | 0.64668 | 0.0 | 78.51 Neigh | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.81 Comm | 0.045202 | 0.045202 | 0.045202 | 0.0 | 5.49 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.1078 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 941980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941980 -409.59291 -409.59291 169.30054 -38.376939 9.7116098 536.56694 -409.59291 0 942000 -409.59403 -409.59403 -57.05938 -109.46113 -35.243678 -26.473335 -409.59403 0 942100 -409.59412 -409.59412 1.7823841 2.2349584 3.4977758 -0.3855818 -409.59412 0 942200 -409.59412 -409.59412 2.7937709 4.7586293 3.6553061 -0.032622844 -409.59412 0 942300 -409.59412 -409.59412 0.28574752 0.53716816 0.31732773 0.0027466692 -409.59412 0 942400 -409.59412 -409.59412 -0.090326481 -0.0025677497 -0.24467231 -0.02373938 -409.59412 0 942500 -409.59412 -409.59412 0.00013015249 0.00077684662 -0.00078853308 0.00040214394 -409.59412 0 942600 -409.59412 -409.59412 0.0002252193 5.106133e-05 0.000136156 0.00048844057 -409.59412 0 942700 -409.59412 -409.59412 1.8401004e-08 2.371906e-08 1.6148196e-08 1.5335756e-08 -409.59412 0 942767 -409.59412 -409.59412 -6.5995693e-09 -7.8995853e-09 -1.5021894e-08 3.1227718e-09 -409.59412 0 Loop time of 1.22739 on 1 procs for 787 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 = -409.592911126 -409.59412337 -409.59412337 Force two-norm initial, final = 0.483559 2.16161e-11 Force max component initial, final = 0.460192 1.28856e-11 Final line search alpha, max atom move = 1 1.28856e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98069 | 0.98069 | 0.98069 | 0.0 | 79.90 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 2.53 Comm | 0.074323 | 0.074323 | 0.074323 | 0.0 | 6.06 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1403 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 942767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942767 -409.56671 -409.56671 122.93248 0.9166709 7.6782422 360.20254 -409.56671 0 942800 -409.56724 -409.56724 -12.202019 -21.272435 -22.909566 7.5759446 -409.56724 0 942900 -409.56727 -409.56727 0.58262407 0.99439943 -2.0133763 2.7668491 -409.56727 0 943000 -409.56727 -409.56727 -0.046242398 0.31217155 -0.20328803 -0.24761071 -409.56727 0 943100 -409.56727 -409.56727 0.34933911 0.39060904 0.29833607 0.35907221 -409.56727 0 943200 -409.56727 -409.56727 -0.24846381 -0.37942299 -0.46130405 0.095335628 -409.56727 0 943300 -409.56727 -409.56727 -0.00048249622 3.0947437e-05 -0.0013669155 -0.00011152056 -409.56727 0 943400 -409.56727 -409.56727 -6.5092451e-07 -1.8261589e-06 1.7886504e-07 -3.0547968e-07 -409.56727 0 943500 -409.56727 -409.56727 -1.1779201e-07 6.87138e-08 -2.8754011e-07 -1.3454972e-07 -409.56727 0 943565 -409.56727 -409.56727 3.4566219e-09 1.8584903e-09 3.9127653e-09 4.5986101e-09 -409.56727 0 Loop time of 0.823838 on 1 procs for 798 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 = -409.566707849 -409.56727405 -409.56727405 Force two-norm initial, final = 0.324378 7.53964e-12 Force max component initial, final = 0.30898 3.94464e-12 Final line search alpha, max atom move = 1 3.94464e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67709 | 0.67709 | 0.67709 | 0.0 | 82.19 Neigh | 0.043551 | 0.043551 | 0.043551 | 0.0 | 5.29 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 2.67 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.11 Other | | 0.08021 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 943565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943565 -409.55329 -409.55329 65.101613 13.826896 0.11300113 181.36494 -409.55329 0 943600 -409.55343 -409.55343 1.9597937 2.8281955 2.7916935 0.25949216 -409.55343 0 943700 -409.55344 -409.55344 -1.2044739 -0.068838504 -2.4556054 -1.0889777 -409.55344 0 943800 -409.55344 -409.55344 -0.19030001 -0.56372759 0.19799395 -0.2051664 -409.55344 0 943900 -409.55344 -409.55344 -0.26696643 -0.033055904 -0.44095253 -0.32689086 -409.55344 0 944000 -409.55344 -409.55344 0.051182055 0.049860803 0.043034028 0.060651334 -409.55344 0 944100 -409.55344 -409.55344 0.0039413362 0.0035528537 0.0048184313 0.0034527237 -409.55344 0 944200 -409.55344 -409.55344 7.8139916e-05 6.9667778e-05 7.2160193e-05 9.2591778e-05 -409.55344 0 944300 -409.55344 -409.55344 -5.1206486e-07 -4.0970193e-07 -5.8522454e-07 -5.4126812e-07 -409.55344 0 944383 -409.55344 -409.55344 -4.3508076e-08 -6.5836283e-08 -5.1193413e-08 -1.3494532e-08 -409.55344 0 Loop time of 0.815881 on 1 procs for 818 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 = -409.553286607 -409.553441089 -409.553441089 Force two-norm initial, final = 0.16427 7.25625e-11 Force max component initial, final = 0.155592 5.64838e-11 Final line search alpha, max atom move = 1 5.64838e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 84.63 Neigh | 0.0098176 | 0.0098176 | 0.0098176 | 0.0 | 1.20 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 2.94 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.12 Other | | 0.09049 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 944383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944383 -409.55337 -409.55337 2.2143304 13.989424 -11.915233 4.5688005 -409.55337 0 944400 -409.55338 -409.55338 5.730595 8.3598741 3.60766 5.2242508 -409.55338 0 944500 -409.55338 -409.55338 -1.0979606 -1.4486454 -0.76466615 -1.0805704 -409.55338 0 944600 -409.55338 -409.55338 0.072039592 0.024016337 0.012525699 0.17957674 -409.55338 0 944700 -409.55338 -409.55338 0.021907926 0.070429991 0.10788497 -0.11259119 -409.55338 0 944800 -409.55338 -409.55338 0.015794581 0.0099630556 0.022140634 0.015280055 -409.55338 0 944900 -409.55338 -409.55338 0.0002378807 0.000611739 0.00038003652 -0.00027813344 -409.55338 0 945000 -409.55338 -409.55338 4.6077968e-05 4.3313204e-05 3.4952718e-05 5.9967982e-05 -409.55338 0 945100 -409.55338 -409.55338 5.6824184e-08 1.7139141e-08 8.7219083e-08 6.6114327e-08 -409.55338 0 945200 -409.55338 -409.55338 -4.8310496e-09 5.5236104e-10 7.6515786e-10 -1.5810668e-08 -409.55338 0 945224 -409.55338 -409.55338 -2.9875236e-09 1.3683585e-09 -7.0911864e-09 -3.2397428e-09 -409.55338 0 Loop time of 0.631048 on 1 procs for 841 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 = -409.553374892 -409.553384465 -409.553384465 Force two-norm initial, final = 0.0208647 7.73892e-12 Force max component initial, final = 0.0120022 6.08396e-12 Final line search alpha, max atom move = 1 6.08396e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54552 | 0.54552 | 0.54552 | 0.0 | 86.45 Neigh | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.24 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.21 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.06281 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 945224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945224 -409.56683 -409.56683 -60.36552 10.692934 -23.496609 -168.29289 -409.56683 0 945300 -409.56697 -409.56697 0.79472518 0.59928453 1.1638771 0.62101395 -409.56697 0 945400 -409.56697 -409.56697 0.16367452 0.22856005 -0.12896503 0.39142854 -409.56697 0 945500 -409.56697 -409.56697 0.063154569 -0.081010657 0.056980303 0.21349406 -409.56697 0 945600 -409.56697 -409.56697 -0.0029811373 -0.0027623994 -0.0030768384 -0.0031041742 -409.56697 0 945700 -409.56697 -409.56697 -1.6364988e-07 6.3586784e-07 5.7179508e-08 -1.183997e-06 -409.56697 0 945800 -409.56697 -409.56697 2.2534154e-08 1.9035183e-08 1.7376782e-08 3.1190497e-08 -409.56697 0 945854 -409.56697 -409.56697 1.4704475e-08 1.9309204e-08 4.3118225e-09 2.0492397e-08 -409.56697 0 Loop time of 0.470141 on 1 procs for 630 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 = -409.566830774 -409.566969975 -409.566969975 Force two-norm initial, final = 0.153843 2.71523e-11 Force max component initial, final = 0.144387 1.75815e-11 Final line search alpha, max atom move = 1 1.75815e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 85.51 Neigh | 0.0059245 | 0.0059245 | 0.0059245 | 0.0 | 1.26 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 3.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.13 Other | | 0.04634 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 945854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945854 -409.5927 -409.5927 -117.81811 14.77397 -29.94458 -338.28373 -409.5927 0 945900 -409.59321 -409.59321 -12.34601 2.8281359 -38.959608 -0.9065588 -409.59321 0 946000 -409.59323 -409.59323 -0.78753498 -1.2784821 -0.3899437 -0.69417915 -409.59323 0 946100 -409.59323 -409.59323 -0.25207616 -0.21779571 -0.3170774 -0.22135538 -409.59323 0 946200 -409.59323 -409.59323 -0.16209622 -0.15066337 -0.11737137 -0.21825393 -409.59323 0 946300 -409.59323 -409.59323 5.697031e-05 -0.00076702911 0.0010911671 -0.0001532271 -409.59323 0 946400 -409.59323 -409.59323 4.4287985e-07 -3.60079e-06 5.4111555e-06 -4.8172605e-07 -409.59323 0 946500 -409.59323 -409.59323 1.2984266e-07 8.4110599e-08 1.748696e-07 1.305478e-07 -409.59323 0 946600 -409.59323 -409.59323 -3.0638455e-09 -4.6426893e-09 -5.5661456e-09 1.0172984e-09 -409.59323 0 946684 -409.59323 -409.59323 7.851441e-10 1.4057713e-09 2.0728422e-10 7.4237682e-10 -409.59323 0 Loop time of 0.656528 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 = -409.592700437 -409.593229374 -409.593229374 Force two-norm initial, final = 0.306071 2.61037e-12 Force max component initial, final = 0.290214 1.20585e-12 Final line search alpha, max atom move = 1 1.20585e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 83.67 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 3.13 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 3.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.06416 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 946684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946684 -409.63002 -409.63002 -165.10389 42.833665 -30.23819 -507.90715 -409.63002 0 946700 -409.63106 -409.63106 -17.874279 -38.362633 -1.1246368 -14.135569 -409.63106 0 946800 -409.63117 -409.63117 -6.8765532 2.1749401 -17.741778 -5.0628221 -409.63117 0 946900 -409.63118 -409.63118 -3.6841751 -0.19689512 -3.3558722 -7.499758 -409.63118 0 947000 -409.63118 -409.63118 -2.2377849 -4.9657874 -0.5121619 -1.2354054 -409.63118 0 947100 -409.63118 -409.63118 0.21951761 -0.21431995 0.18106895 0.69180382 -409.63118 0 947200 -409.63118 -409.63118 0.18760258 0.70949432 0.19951298 -0.34619956 -409.63118 0 947300 -409.63118 -409.63118 0.11797617 -0.17943855 0.099355071 0.43401201 -409.63118 0 947400 -409.63118 -409.63118 0.34636144 0.19584909 0.1910154 0.65221985 -409.63118 0 947500 -409.63118 -409.63118 -0.00026200054 0.0012316677 0.0011244757 -0.0031421451 -409.63118 0 947570 -409.63118 -409.63118 -0.00015631456 -0.0030934209 0.0016986592 0.00092581802 -409.63118 0 Loop time of 0.708485 on 1 procs for 886 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 = -409.630019774 -409.631180398 -409.631180398 Force two-norm initial, final = 0.458411 3.21568e-06 Force max component initial, final = 0.435685 2.65298e-06 Final line search alpha, max atom move = 1 2.65298e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5832 | 0.5832 | 0.5832 | 0.0 | 82.32 Neigh | 0.033418 | 0.033418 | 0.033418 | 0.0 | 4.72 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 3.32 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.12 Other | | 0.06732 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 947570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947570 -409.6785 -409.6785 -207.38359 86.615837 -26.880997 -681.88561 -409.6785 0 947600 -409.68045 -409.68045 40.121015 60.396295 -5.4394174 65.406167 -409.68045 0 947700 -409.68055 -409.68055 3.5264588 -1.0654435 5.3067489 6.3380712 -409.68055 0 947800 -409.68055 -409.68055 -0.77929303 -2.4779962 -1.0134867 1.1536038 -409.68055 0 947900 -409.68055 -409.68055 -0.59256503 -0.41081758 -1.618694 0.25181653 -409.68055 0 948000 -409.68055 -409.68055 -0.019133246 0.18348106 -0.045258046 -0.19562275 -409.68055 0 948100 -409.68055 -409.68055 -0.0097459877 -0.013676725 -0.023177853 0.0076166149 -409.68055 0 948200 -409.68055 -409.68055 0.0034836629 0.0056319149 0.0035453177 0.001273756 -409.68055 0 948300 -409.68055 -409.68055 9.7547639e-07 1.1734914e-05 2.4170747e-05 -3.2979232e-05 -409.68055 0 948400 -409.68055 -409.68055 -7.7281486e-09 -2.94739e-08 -6.6728625e-08 7.3018079e-08 -409.68055 0 948418 -409.68055 -409.68055 3.204116e-09 1.394254e-08 -2.3827565e-09 -1.9474355e-09 -409.68055 0 Loop time of 0.693358 on 1 procs for 848 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 = -409.678502452 -409.680549327 -409.680549327 Force two-norm initial, final = 0.615637 1.27516e-11 Force max component initial, final = 0.584829 1.19544e-11 Final line search alpha, max atom move = 1 1.19544e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56982 | 0.56982 | 0.56982 | 0.0 | 82.18 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 4.70 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 3.36 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06664 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 948418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948418 -409.73855 -409.73855 -255.1211 117.23055 -24.665345 -857.92851 -409.73855 0 948500 -409.74173 -409.74173 -0.18363389 -5.4799852 -2.2422136 7.1712972 -409.74173 0 948600 -409.74176 -409.74176 1.4592514 2.0288318 0.68197415 1.6669483 -409.74176 0 948700 -409.74176 -409.74176 1.7467822 1.916876 0.82949299 2.4939777 -409.74176 0 948800 -409.74176 -409.74176 -0.03597435 -0.39385213 -0.22266959 0.50859867 -409.74176 0 948900 -409.74176 -409.74176 -0.00016511932 0.0086924025 -0.0036478213 -0.0055399391 -409.74176 0 949000 -409.74176 -409.74176 -4.1618382e-06 -0.0002561249 0.00019046496 5.3174421e-05 -409.74176 0 949100 -409.74176 -409.74176 -6.8769587e-08 1.3773858e-07 -1.2899188e-06 9.4587145e-07 -409.74176 0 949200 -409.74176 -409.74176 4.0510946e-08 5.3185133e-08 6.1789841e-08 6.5578655e-09 -409.74176 0 949254 -409.74176 -409.74176 -1.469603e-08 -1.7224503e-08 -9.8894918e-09 -1.6974095e-08 -409.74176 0 Loop time of 0.671966 on 1 procs for 836 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 = -409.738549676 -409.741758954 -409.741758954 Force two-norm initial, final = 0.773678 2.55055e-11 Force max component initial, final = 0.735661 1.4764e-11 Final line search alpha, max atom move = 1 1.4764e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55927 | 0.55927 | 0.55927 | 0.0 | 83.23 Neigh | 0.025556 | 0.025556 | 0.025556 | 0.0 | 3.80 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 3.25 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.06435 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 949254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949254 -409.81087 -409.81087 -310.13101 117.71962 -26.907226 -1021.2054 -409.81087 0 949300 -409.8153 -409.8153 -9.0634614 -23.325469 -4.0118582 0.14694359 -409.8153 0 949400 -409.81545 -409.81545 -0.7636889 -1.4746823 0.90263153 -1.719016 -409.81545 0 949500 -409.81545 -409.81545 0.7993322 -0.38832437 0.94576849 1.8405525 -409.81545 0 949600 -409.81545 -409.81545 0.17861753 0.11691178 0.39123926 0.02770154 -409.81545 0 949700 -409.81545 -409.81545 0.64069266 0.887587 0.58948118 0.4450098 -409.81545 0 949800 -409.81545 -409.81545 0.00030919075 5.7863259e-05 -0.00186886 0.002738569 -409.81545 0 949900 -409.81545 -409.81545 4.1447216e-05 0.00027164888 0.00048548396 -0.00063279119 -409.81545 0 950000 -409.81545 -409.81545 -4.3715057e-08 -8.172082e-07 2.5978115e-06 -1.9117484e-06 -409.81545 0 950046 -409.81545 -409.81545 1.3185165e-09 1.8893016e-08 4.4966048e-09 -1.9434071e-08 -409.81545 0 Loop time of 0.753571 on 1 procs for 792 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 = -409.810869067 -409.815451371 -409.815451371 Force two-norm initial, final = 0.91814 2.68246e-11 Force max component initial, final = 0.875441 1.66622e-11 Final line search alpha, max atom move = 1 1.66622e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62084 | 0.62084 | 0.62084 | 0.0 | 82.39 Neigh | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.78 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 5.08 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.10 Other | | 0.07267 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 950046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950046 -409.89572 -409.89572 -361.17046 98.648706 -30.519876 -1151.6402 -409.89572 0 950100 -409.90158 -409.90158 -9.4874998 11.224471 -26.896549 -12.790422 -409.90158 0 950200 -409.90168 -409.90168 2.9602036 4.8314631 3.0645693 0.98457828 -409.90168 0 950300 -409.90168 -409.90168 2.6175914 2.0588227 3.8755808 1.9183708 -409.90168 0 950400 -409.90169 -409.90169 -6.3143302 -2.2318087 -7.3343879 -9.3767942 -409.90169 0 950500 -409.90169 -409.90169 0.0080966482 0.013051141 0.0070379694 0.0042008342 -409.90169 0 950600 -409.90169 -409.90169 -0.0059128515 -0.014046514 -0.010441932 0.0067498911 -409.90169 0 950700 -409.90169 -409.90169 8.0583874e-05 9.0660819e-05 6.4256664e-05 8.6834138e-05 -409.90169 0 950800 -409.90169 -409.90169 -9.2210933e-08 6.4603652e-07 -2.4562647e-08 -8.9810667e-07 -409.90169 0 950834 -409.90169 -409.90169 9.4682703e-10 -1.2804002e-09 -6.1246689e-09 1.024555e-08 -409.90169 0 Loop time of 0.633945 on 1 procs for 788 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 = -409.895723364 -409.901687299 -409.901687299 Force two-norm initial, final = 1.0335 1.18086e-11 Force max component initial, final = 0.986949 8.78168e-12 Final line search alpha, max atom move = 1 8.78168e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51897 | 0.51897 | 0.51897 | 0.0 | 81.86 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 5.12 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.38 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06019 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 950834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950834 -409.99216 -409.99216 -396.53065 74.713446 -29.526731 -1234.7787 -409.99216 0 950900 -409.99911 -409.99911 -6.1572769 -14.188303 -7.9911406 3.7076129 -409.99911 0 951000 -409.99925 -409.99925 1.7462517 1.3818751 2.8809425 0.97593739 -409.99925 0 951100 -409.99925 -409.99925 1.4748774 -2.9205454 1.7435183 5.6016591 -409.99925 0 951200 -409.99925 -409.99925 0.0089633455 0.03199712 -0.037396465 0.032289381 -409.99925 0 951300 -409.99925 -409.99925 0.025780237 -0.17509059 0.01514735 0.23728395 -409.99925 0 951400 -409.99925 -409.99925 0.0011310354 0.00069231206 0.0015543788 0.0011464153 -409.99925 0 951500 -409.99925 -409.99925 2.0881353e-05 2.3446073e-06 4.603378e-05 1.4265672e-05 -409.99925 0 951600 -409.99925 -409.99925 -2.8632859e-06 -2.4201609e-06 -2.4470006e-06 -3.7226961e-06 -409.99925 0 951700 -409.99925 -409.99925 8.5483828e-09 2.7631607e-08 5.1303115e-09 -7.1167705e-09 -409.99925 0 951727 -409.99925 -409.99925 1.029755e-10 5.2351358e-11 7.0076923e-09 -6.7511172e-09 -409.99925 0 Loop time of 0.709867 on 1 procs for 893 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 = -409.992156136 -409.999251367 -409.999251367 Force two-norm initial, final = 1.1083 9.72992e-12 Force max component initial, final = 1.05782 6.00132e-12 Final line search alpha, max atom move = 1 6.00132e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58371 | 0.58371 | 0.58371 | 0.0 | 82.23 Neigh | 0.034388 | 0.034388 | 0.034388 | 0.0 | 4.84 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 3.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.12 Other | | 0.0668 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 86 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 : 951727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951727 -410.09746 -410.09746 -408.97344 50.54637 -15.105831 -1262.3609 -410.09746 0 951800 -410.1051 -410.1051 48.072209 3.7005402 70.986526 69.529562 -410.1051 0 951900 -410.10519 -410.10519 0.19984252 0.43060956 0.47823183 -0.30931384 -410.10519 0 952000 -410.10519 -410.10519 0.17695172 0.088318373 0.23730319 0.20523358 -410.10519 0 952100 -410.10519 -410.10519 0.0011536147 0.00097956906 0.0037453982 -0.0012641231 -410.10519 0 952200 -410.10519 -410.10519 3.9197117e-07 1.4319646e-07 6.6569937e-07 3.6701768e-07 -410.10519 0 952282 -410.10519 -410.10519 4.9167279e-09 -1.6720154e-08 -8.1542176e-09 3.9624555e-08 -410.10519 0 Loop time of 0.42217 on 1 procs for 555 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 = -410.097456735 -410.105186924 -410.105186924 Force two-norm initial, final = 1.13467 3.9314e-11 Force max component initial, final = 1.08105 3.39398e-11 Final line search alpha, max atom move = 1 3.39398e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34801 | 0.34801 | 0.34801 | 0.0 | 82.43 Neigh | 0.020759 | 0.020759 | 0.020759 | 0.0 | 4.92 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 3.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.03882 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 952282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952282 -410.20681 -410.20681 -393.96376 26.390962 19.756434 -1228.0387 -410.20681 0 952300 -410.21353 -410.21353 3.9780878 -24.697368 -13.31945 49.951082 -410.21353 0 952400 -410.21446 -410.21446 -3.4803443 -9.7141168 0.48764472 -1.2145608 -410.21446 0 952500 -410.21447 -410.21447 -1.0679744 -0.15408425 0.82669777 -3.8765368 -410.21447 0 952600 -410.21447 -410.21447 -0.085494821 -0.18884199 -0.11051763 0.042875154 -410.21447 0 952700 -410.21447 -410.21447 -0.011316932 0.067650157 -0.10834513 0.0067441741 -410.21447 0 952800 -410.21447 -410.21447 -0.0017751752 -0.0030736887 0.00085274901 -0.0031045858 -410.21447 0 952900 -410.21447 -410.21447 -3.6674173e-05 -0.00010086166 0.00029638218 -0.00030554304 -410.21447 0 953000 -410.21447 -410.21447 -7.1777919e-08 2.560759e-07 2.2913548e-07 -7.0054513e-07 -410.21447 0 953098 -410.21447 -410.21447 -1.4464298e-08 -1.5676979e-08 -8.1152657e-09 -1.9600648e-08 -410.21447 0 Loop time of 0.644687 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 = -410.206809462 -410.214465583 -410.214465583 Force two-norm initial, final = 1.10645 2.28505e-11 Force max component initial, final = 1.05127 1.67829e-11 Final line search alpha, max atom move = 1 1.67829e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53284 | 0.53284 | 0.53284 | 0.0 | 82.65 Neigh | 0.028499 | 0.028499 | 0.028499 | 0.0 | 4.42 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 3.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.12 Other | | 0.0611 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 953098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953098 -410.31338 -410.31338 -353.88053 -6.9754904 72.868944 -1127.5351 -410.31338 0 953100 -410.3138 -410.3138 -121.37086 -208.59561 -222.87802 67.361049 -410.3138 0 953200 -410.32014 -410.32014 2.263722 4.3434755 -1.1626497 3.6103402 -410.32014 0 953300 -410.32015 -410.32015 1.1538891 0.46565125 2.4534727 0.5425435 -410.32015 0 953400 -410.32015 -410.32015 2.5102958 5.5912772 0.1568863 1.7827238 -410.32015 0 953500 -410.32016 -410.32016 1.1995055 1.0902847 1.9747674 0.53346429 -410.32016 0 953600 -410.32016 -410.32016 0.0025132195 -0.0064503278 0.0083852564 0.0056047299 -410.32016 0 953700 -410.32016 -410.32016 0.00027162873 0.0025479196 -0.0023165984 0.00058356495 -410.32016 0 953800 -410.32016 -410.32016 1.6452241e-06 1.2324163e-06 2.4783212e-06 1.2249347e-06 -410.32016 0 953900 -410.32016 -410.32016 -2.7510555e-09 -7.7582342e-08 1.0493813e-07 -3.5608958e-08 -410.32016 0 953942 -410.32016 -410.32016 3.0512312e-09 3.7450282e-09 -3.0416781e-09 8.4503436e-09 -410.32016 0 Loop time of 0.677689 on 1 procs for 844 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 = -410.313381603 -410.320155755 -410.320155755 Force two-norm initial, final = 1.02056 9.24938e-12 Force max component initial, final = 0.964906 7.23323e-12 Final line search alpha, max atom move = 1 7.23323e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56237 | 0.56237 | 0.56237 | 0.0 | 82.98 Neigh | 0.026448 | 0.026448 | 0.026448 | 0.0 | 3.90 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 3.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.12 Other | | 0.06544 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 953942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953942 -410.40909 -410.40909 -295.10912 -58.490013 135.52362 -962.36095 -410.40909 0 954000 -410.41414 -410.41414 19.068616 38.31157 17.884425 1.0098526 -410.41414 0 954100 -410.41423 -410.41423 8.665602 4.4390891 2.5046259 19.053091 -410.41423 0 954200 -410.41425 -410.41425 7.6306498 2.4261724 4.2633558 16.202421 -410.41425 0 954300 -410.41427 -410.41427 22.002966 15.502015 31.009562 19.49732 -410.41427 0 954400 -410.41428 -410.41428 0.57235992 2.0391044 -0.72902727 0.40700264 -410.41428 0 954500 -410.41428 -410.41428 0.88022144 2.0753252 1.5779627 -1.0126236 -410.41428 0 954600 -410.41428 -410.41428 0.54178881 0.81193915 0.87762936 -0.064202072 -410.41428 0 954700 -410.41428 -410.41428 0.011509856 0.0039770104 0.025835002 0.0047175567 -410.41428 0 954800 -410.41428 -410.41428 3.1857459e-05 -1.5330242e-05 4.2909048e-05 6.799357e-05 -410.41428 0 954900 -410.41428 -410.41428 2.5825949e-07 1.5664359e-06 -9.5811713e-07 1.664597e-07 -410.41428 0 954938 -410.41428 -410.41428 2.0794109e-07 1.35961e-06 -6.5798227e-07 -7.7804485e-08 -410.41428 0 Loop time of 0.807881 on 1 procs for 996 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 = -410.40909494 -410.414279545 -410.414279545 Force two-norm initial, final = 0.881205 1.30067e-09 Force max component initial, final = 0.823315 1.16276e-09 Final line search alpha, max atom move = 1 1.16276e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 79.72 Neigh | 0.060869 | 0.060869 | 0.060869 | 0.0 | 7.53 Comm | 0.027888 | 0.027888 | 0.027888 | 0.0 | 3.45 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.12 Other | | 0.07395 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 156 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 : 954938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954938 -410.48596 -410.48596 -222.12205 -126.88054 199.57471 -739.06031 -410.48596 0 955000 -410.4891 -410.4891 15.443894 18.410178 -4.7923787 32.713882 -410.4891 0 955100 -410.48918 -410.48918 4.7087468 5.0016472 -1.6074469 10.73204 -410.48918 0 955200 -410.48918 -410.48918 1.0825294 0.87347656 0.70840182 1.6657099 -410.48918 0 955300 -410.48918 -410.48918 0.57136982 1.1609964 1.5311887 -0.97807563 -410.48918 0 955400 -410.48918 -410.48918 -0.12952423 -0.12320184 -0.1627275 -0.10264336 -410.48918 0 955500 -410.48918 -410.48918 0.011874352 0.037530166 -0.094244215 0.092337105 -410.48918 0 955600 -410.48918 -410.48918 0.0036713126 0.02539901 0.0052906324 -0.019675705 -410.48918 0 955700 -410.48918 -410.48918 -0.00032590946 0.0055337521 -0.0060593385 -0.00045214203 -410.48918 0 955800 -410.48918 -410.48918 -1.2210957e-06 -2.0994054e-06 -2.9876561e-06 1.4237743e-06 -410.48918 0 955900 -410.48918 -410.48918 -3.9234513e-08 -2.5714562e-08 -5.3285153e-08 -3.8703826e-08 -410.48918 0 955996 -410.48918 -410.48918 -1.2567757e-09 -1.0782552e-09 -1.6846039e-09 -1.007468e-09 -410.48918 0 Loop time of 0.829649 on 1 procs for 1058 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 = -410.485962682 -410.489182202 -410.489182202 Force two-norm initial, final = 0.701764 2.27044e-12 Force max component initial, final = 0.632129 1.44036e-12 Final line search alpha, max atom move = 1 1.44036e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68308 | 0.68308 | 0.68308 | 0.0 | 82.33 Neigh | 0.040151 | 0.040151 | 0.040151 | 0.0 | 4.84 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 3.31 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.12 Other | | 0.07778 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 100 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 : 955996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955996 -410.53777 -410.53777 -139.11851 -202.85047 258.31623 -472.82129 -410.53777 0 956000 -410.53852 -410.53852 -697.2681 -402.67312 -731.55407 -957.5771 -410.53852 0 956100 -410.5392 -410.5392 2.6055557 6.2723419 5.2406219 -3.6962968 -410.5392 0 956200 -410.5392 -410.5392 0.5752383 -0.59712928 2.872874 -0.55002986 -410.5392 0 956300 -410.5392 -410.5392 0.78687035 -0.54678867 2.5447824 0.36261735 -410.5392 0 956400 -410.5392 -410.5392 -0.022013959 -0.98566134 -0.35427378 1.2738932 -410.5392 0 956500 -410.5392 -410.5392 0.00026017734 0.0016232099 -0.0027161373 0.0018734594 -410.5392 0 956600 -410.5392 -410.5392 0.00055717345 0.002036376 -0.0012359001 0.00087104449 -410.5392 0 956700 -410.5392 -410.5392 -8.406286e-08 1.5083762e-05 -1.1440756e-05 -3.8951943e-06 -410.5392 0 956800 -410.5392 -410.5392 -1.5746344e-08 -1.756128e-08 -8.9209838e-09 -2.0756769e-08 -410.5392 0 956844 -410.5392 -410.5392 -6.8142863e-09 -9.2937592e-09 6.7340918e-10 -1.1822509e-08 -410.5392 0 Loop time of 0.691074 on 1 procs for 848 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 = -410.537770725 -410.5391983 -410.5391983 Force two-norm initial, final = 0.5153 1.49058e-11 Force max component initial, final = 0.404341 1.01116e-11 Final line search alpha, max atom move = 1 1.01116e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58036 | 0.58036 | 0.58036 | 0.0 | 83.98 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.63 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 3.28 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.13 Other | | 0.06875 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 956844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956844 -410.56182 -410.56182 -55.480221 -275.34502 304.44043 -195.53607 -410.56182 0 956900 -410.56216 -410.56216 -1.7696389 -1.6420888 -0.56190278 -3.1049253 -410.56216 0 957000 -410.56217 -410.56217 0.74101301 -0.46538337 1.1981877 1.4902347 -410.56217 0 957100 -410.56217 -410.56217 0.023720885 0.05593863 -0.018254775 0.033478801 -410.56217 0 957200 -410.56217 -410.56217 -0.001759933 0.141749 -0.13447413 -0.012554667 -410.56217 0 957300 -410.56217 -410.56217 0.000241081 -0.00033096513 0.0010661774 -1.1969286e-05 -410.56217 0 957400 -410.56217 -410.56217 6.6282062e-06 8.241804e-06 1.0816157e-05 8.2665759e-07 -410.56217 0 957423 -410.56217 -410.56217 -2.1991409e-07 -1.8170003e-07 -2.6528222e-07 -2.1276002e-07 -410.56217 0 Loop time of 0.421475 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 = -410.561822424 -410.562166481 -410.562166481 Force two-norm initial, final = 0.395137 5.12509e-10 Force max component initial, final = 0.26032 2.26766e-10 Final line search alpha, max atom move = 1 2.26766e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36062 | 0.36062 | 0.36062 | 0.0 | 85.56 Neigh | 0.007087 | 0.007087 | 0.007087 | 0.0 | 1.68 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.20 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.14 Other | | 0.03962 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 957423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957423 -410.55983 -410.55983 16.490973 -333.90944 332.69385 50.688505 -410.55983 0 957500 -410.55994 -410.55994 -2.8124866 -0.82915591 -1.014206 -6.5940977 -410.55994 0 957600 -410.55994 -410.55994 -0.12718314 -1.4070496 -0.42979522 1.4552954 -410.55994 0 957700 -410.55994 -410.55994 0.97440146 1.6120432 0.5368388 0.77432236 -410.55994 0 957800 -410.55994 -410.55994 -0.095690087 -0.093623379 -0.077178518 -0.11626836 -410.55994 0 957900 -410.55994 -410.55994 -0.00033180467 -0.002773596 -0.0020183252 0.0037965072 -410.55994 0 957950 -410.55994 -410.55994 -0.00070686834 -0.00098006368 0.0010034222 -0.0021439636 -410.55994 0 Loop time of 0.411288 on 1 procs for 527 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 = -410.559830055 -410.559939811 -410.559939811 Force two-norm initial, final = 0.405982 2.20626e-06 Force max component initial, final = 0.285507 1.83315e-06 Final line search alpha, max atom move = 1 1.83315e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35267 | 0.35267 | 0.35267 | 0.0 | 85.75 Neigh | 0.0042877 | 0.0042877 | 0.0042877 | 0.0 | 1.04 Comm | 0.01302 | 0.01302 | 0.01302 | 0.0 | 3.17 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.0407 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 957950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957950 -410.53709 -410.53709 68.2618 -370.20518 340.35421 234.63637 -410.53709 0 958000 -410.53749 -410.53749 21.356225 6.1777714 43.960007 13.930897 -410.53749 0 958100 -410.5375 -410.5375 -1.0109921 -1.3434242 0.69358025 -2.3831325 -410.5375 0 958200 -410.5375 -410.5375 -0.40990525 -0.75306733 -0.7577142 0.28106578 -410.5375 0 958300 -410.5375 -410.5375 -0.056399681 -0.11040116 0.015101899 -0.073899782 -410.5375 0 958400 -410.5375 -410.5375 -0.0020713698 -0.0012594008 -0.0023431623 -0.0026115463 -410.5375 0 958500 -410.5375 -410.5375 -5.7255897e-09 -9.8730894e-08 7.3802315e-08 7.7518097e-09 -410.5375 0 958600 -410.5375 -410.5375 -1.0412672e-08 -2.0641443e-08 -6.5355056e-09 -4.0610658e-09 -410.5375 0 958607 -410.5375 -410.5375 1.8853757e-09 -7.3992996e-10 -1.0109798e-09 7.407037e-09 -410.5375 0 Loop time of 0.525056 on 1 procs for 657 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 = -410.537091744 -410.537498177 -410.537498177 Force two-norm initial, final = 0.480304 1.0386e-11 Force max component initial, final = 0.316545 6.33297e-12 Final line search alpha, max atom move = 1 6.33297e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 85.27 Neigh | 0.0065842 | 0.0065842 | 0.0065842 | 0.0 | 1.25 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 3.25 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.13 Other | | 0.05284 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 958607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958607 -410.50056 -410.50056 101.07796 -376.0273 327.68102 351.58017 -410.50056 0 958700 -410.50135 -410.50135 -6.8650342 -6.1318426 -7.5417544 -6.9215056 -410.50135 0 958800 -410.50136 -410.50136 -1.3137669 -0.5335053 -2.1725235 -1.235272 -410.50136 0 958900 -410.50136 -410.50136 -0.018548357 -0.0064585528 -0.033196688 -0.01598983 -410.50136 0 959000 -410.50136 -410.50136 0.0062338818 0.080237411 -0.10868846 0.047152695 -410.50136 0 959100 -410.50136 -410.50136 -0.00065240727 -0.0013735242 -0.00016277238 -0.00042092519 -410.50136 0 959200 -410.50136 -410.50136 -1.0808555e-07 -2.5937714e-07 9.4631651e-08 -1.5951117e-07 -410.50136 0 959300 -410.50136 -410.50136 -2.0146057e-07 -1.19756e-07 -5.5440216e-08 -4.2918549e-07 -410.50136 0 959330 -410.50136 -410.50136 -2.7394522e-10 -4.943161e-09 -6.8918942e-09 1.101322e-08 -410.50136 0 Loop time of 0.584624 on 1 procs for 723 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 = -410.500557083 -410.501357121 -410.501357121 Force two-norm initial, final = 0.534084 1.46824e-11 Force max component initial, final = 0.321538 9.41638e-12 Final line search alpha, max atom move = 1 9.41638e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48851 | 0.48851 | 0.48851 | 0.0 | 83.56 Neigh | 0.018189 | 0.018189 | 0.018189 | 0.0 | 3.11 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 3.29 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.12 Other | | 0.05787 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 959330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959330 -410.45722 -410.45722 124.16185 -340.40443 298.12976 414.76021 -410.45722 0 959400 -410.45824 -410.45824 -6.6527805 -8.9301126 -7.098139 -3.9300898 -410.45824 0 959500 -410.45826 -410.45826 1.9770288 3.0446717 2.0153417 0.87107305 -410.45826 0 959600 -410.45826 -410.45826 0.27761875 0.2401014 0.40012877 0.19262609 -410.45826 0 959700 -410.45826 -410.45826 -0.0014515705 0.0056771529 0.012792894 -0.022824759 -410.45826 0 959774 -410.45826 -410.45826 1.2501698e-05 -3.4982708e-05 -2.9347429e-05 0.00010183523 -410.45826 0 Loop time of 0.348368 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 = -410.457219705 -410.458257659 -410.458257659 Force two-norm initial, final = 0.541568 2.3404e-07 Force max component initial, final = 0.354684 8.70753e-08 Final line search alpha, max atom move = 1 8.70753e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28899 | 0.28899 | 0.28899 | 0.0 | 82.95 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 4.00 Comm | 0.011347 | 0.011347 | 0.011347 | 0.0 | 3.26 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03359 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 959774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959774 -410.41321 -410.41321 147.47738 -251.82602 257.02733 437.23082 -410.41321 0 959800 -410.41421 -410.41421 -3.1472778 -5.7694379 -4.3694623 0.69706685 -410.41421 0 959900 -410.41427 -410.41427 -1.3126172 -2.0277694 -2.7926419 0.8825597 -410.41427 0 960000 -410.41427 -410.41427 -0.60157104 -1.3371832 0.43154633 -0.89907621 -410.41427 0 960100 -410.41427 -410.41427 -1.1623634 -1.2809819 0.15386824 -2.3599766 -410.41427 0 960200 -410.41427 -410.41427 -0.0035509063 -0.032259142 0.011916915 0.0096895085 -410.41427 0 960300 -410.41427 -410.41427 1.1343121e-05 -0.00023300838 6.4543045e-05 0.0002024947 -410.41427 0 960400 -410.41427 -410.41427 2.3121911e-07 -1.7295884e-07 1.748926e-07 6.9172356e-07 -410.41427 0 960500 -410.41427 -410.41427 9.6254682e-09 -9.4786026e-09 2.0253182e-10 3.8152475e-08 -410.41427 0 Loop time of 0.555092 on 1 procs for 726 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 = -410.413211209 -410.414274817 -410.414274817 Force two-norm initial, final = 0.502976 3.39255e-11 Force max component initial, final = 0.373932 3.26261e-11 Final line search alpha, max atom move = 1 3.26261e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46836 | 0.46836 | 0.46836 | 0.0 | 84.38 Neigh | 0.011376 | 0.011376 | 0.011376 | 0.0 | 2.05 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 3.67 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.13 Other | | 0.05415 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 28 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 : 960500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960500 -410.37332 -410.37332 170.69906 -120.62521 209.41007 423.31232 -410.37332 0 960600 -410.37423 -410.37423 -24.636028 -35.431392 -5.8886698 -32.588021 -410.37423 0 960700 -410.37423 -410.37423 -0.2691343 -0.019722248 -0.45264387 -0.33503678 -410.37423 0 960800 -410.37423 -410.37423 -0.042773249 -0.1597052 0.10245529 -0.071069838 -410.37423 0 960900 -410.37423 -410.37423 0.055308595 -0.083888598 0.13354134 0.11627304 -410.37423 0 960963 -410.37423 -410.37423 3.6546663e-05 0.00056717574 -0.00030257764 -0.00015495812 -410.37423 0 Loop time of 0.520762 on 1 procs for 463 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 = -410.373319478 -410.374233608 -410.374233608 Force two-norm initial, final = 0.435335 8.08928e-07 Force max component initial, final = 0.362067 4.85234e-07 Final line search alpha, max atom move = 1 4.85234e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44149 | 0.44149 | 0.44149 | 0.0 | 84.78 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.72 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 3.17 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04288 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 960963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960963 -410.34099 -410.34099 178.72297 7.9987875 157.26902 370.90109 -410.34099 0 961000 -410.34161 -410.34161 -18.606213 16.397203 -29.698858 -42.516984 -410.34161 0 961100 -410.34163 -410.34163 3.5494333 4.5562182 0.29607805 5.7960037 -410.34163 0 961200 -410.34164 -410.34164 2.3353294 4.2201153 0.14074439 2.6451284 -410.34164 0 961300 -410.34164 -410.34164 0.47032512 -0.2180849 0.79080926 0.838251 -410.34164 0 961400 -410.34164 -410.34164 0.0011532021 -0.00064840117 0.0065621583 -0.0024541507 -410.34164 0 961500 -410.34164 -410.34164 5.7482236e-06 1.8702297e-05 2.1155704e-05 -2.2613331e-05 -410.34164 0 961600 -410.34164 -410.34164 1.4301725e-07 -1.8096354e-06 6.2981758e-07 1.6088696e-06 -410.34164 0 961700 -410.34164 -410.34164 -3.5308791e-08 -5.3308773e-08 -5.4184823e-08 1.5672238e-09 -410.34164 0 961800 -410.34164 -410.34164 -4.5090561e-10 5.5084125e-09 3.5848815e-09 -1.0446011e-08 -410.34164 0 961805 -410.34164 -410.34164 1.0843203e-08 1.275422e-08 1.6507021e-08 3.2683685e-09 -410.34164 0 Loop time of 1.00519 on 1 procs for 842 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 = -410.340990697 -410.341637319 -410.341637319 Force two-norm initial, final = 0.359905 1.82301e-11 Force max component initial, final = 0.317279 1.41223e-11 Final line search alpha, max atom move = 1 1.41223e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83635 | 0.83635 | 0.83635 | 0.0 | 83.20 Neigh | 0.036384 | 0.036384 | 0.036384 | 0.0 | 3.62 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 3.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.09977 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 961805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961805 -410.31867 -410.31867 151.40781 76.515451 99.401779 278.3062 -410.31867 0 961900 -410.319 -410.319 -0.1251291 -0.41988584 2.7534535 -2.7089549 -410.319 0 962000 -410.319 -410.319 -0.0012502242 0.0056555181 0.0072609967 -0.016667187 -410.319 0 962063 -410.319 -410.319 -8.5626377e-05 0.0019673344 4.3662523e-05 -0.0022678761 -410.319 0 Loop time of 0.224733 on 1 procs for 258 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 = -410.31867439 -410.319004938 -410.319004938 Force two-norm initial, final = 0.270743 4.88387e-06 Force max component initial, final = 0.238103 1.94028e-06 Final line search alpha, max atom move = 1 1.94028e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17721 | 0.17721 | 0.17721 | 0.0 | 78.85 Neigh | 0.01795 | 0.01795 | 0.01795 | 0.0 | 7.99 Comm | 0.0078449 | 0.0078449 | 0.0078449 | 0.0 | 3.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.12 Other | | 0.02142 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 41 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 : 962063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962063 -410.30793 -410.30793 82.413734 59.959119 34.737706 152.54438 -410.30793 0 962100 -410.308 -410.308 5.737667 17.672232 -3.3196795 2.8604486 -410.308 0 962200 -410.30801 -410.30801 -0.040693879 -0.056434034 -0.13245921 0.066811612 -410.30801 0 962300 -410.30801 -410.30801 -0.11327461 -0.011403889 -0.11486819 -0.21355174 -410.30801 0 962400 -410.30801 -410.30801 -0.034004509 0.057497716 0.038921094 -0.19843234 -410.30801 0 962500 -410.30801 -410.30801 0.00097648701 0.0021183006 5.4278201e-05 0.00075688224 -410.30801 0 962600 -410.30801 -410.30801 -3.0403152e-07 -6.1660336e-06 2.4131301e-06 2.8408089e-06 -410.30801 0 962646 -410.30801 -410.30801 -1.7862114e-08 -1.4476328e-08 1.7066152e-08 -5.6176166e-08 -410.30801 0 Loop time of 0.476072 on 1 procs for 583 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 = -410.307927699 -410.308007517 -410.308007517 Force two-norm initial, final = 0.146821 5.858e-11 Force max component initial, final = 0.130523 4.80667e-11 Final line search alpha, max atom move = 1 4.80667e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40408 | 0.40408 | 0.40408 | 0.0 | 84.88 Neigh | 0.0072744 | 0.0072744 | 0.0072744 | 0.0 | 1.53 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.26 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.13 Other | | 0.04847 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 962646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962646 -410.30908 -410.30908 -9.3003342 -4.3502664 -32.758656 9.2079194 -410.30908 0 962700 -410.3091 -410.3091 0.50580542 0.70928933 0.73325661 0.074870322 -410.3091 0 962800 -410.3091 -410.3091 0.0083560477 -0.046488526 0.079237435 -0.0076807658 -410.3091 0 962900 -410.3091 -410.3091 0.00086706338 -0.0014990245 0.0050062836 -0.00090606893 -410.3091 0 963000 -410.3091 -410.3091 -1.2175348e-06 -1.6495231e-06 -1.1319944e-06 -8.710869e-07 -410.3091 0 963100 -410.3091 -410.3091 8.8316831e-09 -8.231148e-08 1.6528541e-08 9.2277988e-08 -410.3091 0 963146 -410.3091 -410.3091 -1.025581e-09 -2.7944147e-10 5.5792606e-10 -3.3552276e-09 -410.3091 0 Loop time of 0.439413 on 1 procs for 500 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 = -410.309079922 -410.309099979 -410.309099979 Force two-norm initial, final = 0.0363528 4.32337e-12 Force max component initial, final = 0.0280314 2.87099e-12 Final line search alpha, max atom move = 1 2.87099e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37376 | 0.37376 | 0.37376 | 0.0 | 85.06 Neigh | 0.0040131 | 0.0040131 | 0.0040131 | 0.0 | 0.91 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04676 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 963146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963146 -410.32118 -410.32118 -89.662826 -40.085621 -95.450677 -133.45218 -410.32118 0 963200 -410.32136 -410.32136 5.4200159 0.19874388 6.4420815 9.6192222 -410.32136 0 963300 -410.32136 -410.32136 -0.43570767 -0.067356085 -0.4554093 -0.78435762 -410.32136 0 963400 -410.32136 -410.32136 -0.4335606 -0.2297488 -0.89747655 -0.17345645 -410.32136 0 963500 -410.32136 -410.32136 -0.38046859 -0.40519667 -0.36149585 -0.37471325 -410.32136 0 963600 -410.32136 -410.32136 0.014944934 0.025294549 -0.020141488 0.039681741 -410.32136 0 963700 -410.32136 -410.32136 0.017703934 0.0095957837 0.035714117 0.0078019011 -410.32136 0 963800 -410.32136 -410.32136 8.1751023e-05 2.5379784e-05 -0.0002669378 0.00048681109 -410.32136 0 963900 -410.32136 -410.32136 4.4849854e-08 3.5289019e-06 8.0963815e-07 -4.2039905e-06 -410.32136 0 964000 -410.32136 -410.32136 -2.3399534e-10 5.9884329e-09 -4.2557655e-09 -2.4346534e-09 -410.32136 0 964006 -410.32136 -410.32136 -8.1494641e-11 -2.280374e-09 1.1917081e-09 8.4418198e-10 -410.32136 0 Loop time of 0.760252 on 1 procs for 860 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 = -410.321178396 -410.321359088 -410.321359088 Force two-norm initial, final = 0.156309 5.07508e-12 Force max component initial, final = 0.114193 1.95117e-12 Final line search alpha, max atom move = 1 1.95117e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.647 | 0.647 | 0.647 | 0.0 | 85.10 Neigh | 0.0055361 | 0.0055361 | 0.0055361 | 0.0 | 0.73 Comm | 0.024818 | 0.024818 | 0.024818 | 0.0 | 3.26 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.13 Other | | 0.08169 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 964006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964006 -410.34261 -410.34261 -139.2367 -2.7991359 -150.24816 -264.6628 -410.34261 0 964100 -410.3431 -410.3431 0.021575337 0.85214443 -0.40249514 -0.38492328 -410.3431 0 964200 -410.3431 -410.3431 0.30369906 -0.91911513 1.2278173 0.60239497 -410.3431 0 964300 -410.3431 -410.3431 0.012898609 0.18988484 -0.10688421 -0.044304798 -410.3431 0 964400 -410.3431 -410.3431 -0.067614481 -0.05690099 -0.067719581 -0.078222872 -410.3431 0 964500 -410.3431 -410.3431 1.0440101e-06 -3.9872181e-06 1.509055e-06 5.6101935e-06 -410.3431 0 964600 -410.3431 -410.3431 3.6735611e-08 4.6989946e-07 9.8754147e-06 -1.0235107e-05 -410.3431 0 964700 -410.3431 -410.3431 1.8924494e-08 1.9362365e-08 2.7359513e-08 1.0051603e-08 -410.3431 0 964742 -410.3431 -410.3431 5.823235e-09 4.0727538e-09 6.231658e-09 7.1652931e-09 -410.3431 0 Loop time of 0.639399 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 = -410.342614855 -410.343102804 -410.343102804 Force two-norm initial, final = 0.27625 1.23363e-11 Force max component initial, final = 0.226452 6.13079e-12 Final line search alpha, max atom move = 1 6.13079e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53759 | 0.53759 | 0.53759 | 0.0 | 84.08 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 1.93 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.06744 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 964742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964742 -410.37167 -410.37167 -164.06981 87.335958 -199.87682 -379.66858 -410.37167 0 964800 -410.37251 -410.37251 0.24759714 -5.4860383 17.829994 -11.601164 -410.37251 0 964900 -410.37253 -410.37253 0.23939118 0.74464393 -0.49897904 0.47250865 -410.37253 0 965000 -410.37253 -410.37253 0.059845293 0.013457853 -0.089758714 0.25583674 -410.37253 0 965100 -410.37253 -410.37253 -0.0037538684 -0.15121792 0.096954824 0.043001492 -410.37253 0 965200 -410.37253 -410.37253 7.9058125e-05 -0.00029941919 0.00056434272 -2.7749148e-05 -410.37253 0 965300 -410.37253 -410.37253 2.2276329e-07 2.2560283e-07 2.1905064e-07 2.2363638e-07 -410.37253 0 965386 -410.37253 -410.37253 2.2800712e-09 2.5904926e-09 5.7018969e-09 -1.452176e-09 -410.37253 0 Loop time of 0.528948 on 1 procs for 644 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 = -410.371668867 -410.372526828 -410.372526828 Force two-norm initial, final = 0.392222 9.44554e-12 Force max component initial, final = 0.324818 4.87776e-12 Final line search alpha, max atom move = 1 4.87776e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43549 | 0.43549 | 0.43549 | 0.0 | 82.33 Neigh | 0.022098 | 0.022098 | 0.022098 | 0.0 | 4.18 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 3.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.05277 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 965386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965386 -410.40624 -410.40624 -175.85128 183.90877 -246.77684 -464.68576 -410.40624 0 965400 -410.40722 -410.40722 7.1600279 70.214023 -11.226149 -37.50779 -410.40722 0 965500 -410.4074 -410.4074 6.039826 0.11883706 -5.1782671 23.178908 -410.4074 0 965600 -410.40742 -410.40742 -0.14922185 -0.068770977 0.040014067 -0.41890865 -410.40742 0 965700 -410.40742 -410.40742 -0.043869548 0.034771608 0.22489622 -0.39127647 -410.40742 0 965800 -410.40742 -410.40742 -0.24454424 -0.46334521 -0.14515621 -0.1251313 -410.40742 0 965900 -410.40742 -410.40742 -0.033660814 -0.031461723 -0.04087577 -0.028644949 -410.40742 0 966000 -410.40742 -410.40742 -0.010986731 -0.002830792 -0.074798258 0.044668858 -410.40742 0 966100 -410.40742 -410.40742 -0.026471483 -0.027988135 -0.030794927 -0.020631386 -410.40742 0 966200 -410.40742 -410.40742 1.7701268e-05 2.0271062e-05 1.8829775e-05 1.4002968e-05 -410.40742 0 966251 -410.40742 -410.40742 -4.5271637e-09 1.2741591e-09 2.0407218e-09 -1.6896372e-08 -410.40742 0 Loop time of 0.750592 on 1 procs for 865 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 = -410.406237524 -410.407423233 -410.407423233 Force two-norm initial, final = 0.494387 2.06473e-11 Force max component initial, final = 0.397499 1.44547e-11 Final line search alpha, max atom move = 1 1.44547e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 81.56 Neigh | 0.034986 | 0.034986 | 0.034986 | 0.0 | 4.66 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 3.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.07657 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 966251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966251 -410.44293 -410.44293 -174.2843 258.88068 -289.14967 -492.58392 -410.44293 0 966300 -410.44418 -410.44418 47.854256 32.92923 63.388638 47.244899 -410.44418 0 966400 -410.44422 -410.44422 7.9618837 5.2581029 6.202403 12.425145 -410.44422 0 966500 -410.44422 -410.44422 3.3205135 5.4357257 1.4623754 3.0634394 -410.44422 0 966600 -410.44423 -410.44423 1.6551842 2.8392622 1.5621051 0.56418548 -410.44423 0 966700 -410.44423 -410.44423 -0.21120484 -0.29031383 -0.12608405 -0.21721665 -410.44423 0 966800 -410.44423 -410.44423 -0.068301201 -0.044226324 -0.094267847 -0.066409432 -410.44423 0 966900 -410.44423 -410.44423 -0.00046271158 -0.00067860952 -0.00036866941 -0.00034085581 -410.44423 0 967000 -410.44423 -410.44423 3.2745615e-07 -1.7886284e-05 1.8493705e-05 3.7494732e-07 -410.44423 0 967100 -410.44423 -410.44423 -9.0971148e-09 -9.3315523e-09 -6.4395942e-09 -1.1520198e-08 -410.44423 0 967116 -410.44423 -410.44423 -6.2001462e-09 -4.9484595e-09 -6.9383756e-09 -6.7136034e-09 -410.44423 0 Loop time of 0.755586 on 1 procs for 865 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442930552 -410.444226606 -410.444226606 Force two-norm initial, final = 0.552482 1.07615e-11 Force max component initial, final = 0.421299 5.93421e-12 Final line search alpha, max atom move = 1 5.93421e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63486 | 0.63486 | 0.63486 | 0.0 | 84.02 Neigh | 0.0209 | 0.0209 | 0.0209 | 0.0 | 2.77 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 3.25 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.13 Other | | 0.07416 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 967116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967116 -410.47632 -410.47632 -148.51192 311.06946 -321.53571 -435.0695 -410.47632 0 967200 -410.47734 -410.47734 -5.8479696 3.0181103 -6.1190645 -14.442955 -410.47734 0 967300 -410.47736 -410.47736 1.2316381 4.0161643 -0.19675232 -0.1244976 -410.47736 0 967400 -410.47736 -410.47736 0.017718818 0.23996741 -0.27698572 0.090174766 -410.47736 0 967500 -410.47736 -410.47736 -0.0051734266 -0.032503723 0.01917667 -0.002193226 -410.47736 0 967600 -410.47736 -410.47736 -0.00032064329 -1.6216191e-05 -0.00057281559 -0.00037289809 -410.47736 0 967700 -410.47736 -410.47736 -5.6803428e-08 -5.883809e-07 1.086578e-06 -6.6860741e-07 -410.47736 0 967800 -410.47736 -410.47736 -1.1361119e-09 -6.9474982e-11 -4.249806e-09 9.1094516e-10 -410.47736 0 967806 -410.47736 -410.47736 1.9129708e-08 5.1266791e-09 -5.9937084e-10 5.2861815e-08 -410.47736 0 Loop time of 0.596754 on 1 procs for 690 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 = -410.476323872 -410.477363652 -410.477363652 Force two-norm initial, final = 0.546105 4.59711e-11 Force max component initial, final = 0.37205 4.521e-11 Final line search alpha, max atom move = 1 4.521e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48575 | 0.48575 | 0.48575 | 0.0 | 81.40 Neigh | 0.029477 | 0.029477 | 0.029477 | 0.0 | 4.94 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 3.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.13 Other | | 0.05995 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 967806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967806 -410.4991 -410.4991 -90.527163 344.67097 -338.05818 -278.19428 -410.4991 0 967900 -410.49961 -410.49961 -6.1188101 -2.8314239 -9.8192245 -5.7057819 -410.49961 0 968000 -410.49961 -410.49961 -1.3980363 -1.7155274 -0.90459612 -1.5739853 -410.49961 0 968100 -410.49961 -410.49961 -0.38782986 -0.024554507 -0.73994336 -0.39899173 -410.49961 0 968200 -410.49961 -410.49961 1.3167139 1.1009439 1.6776324 1.1715655 -410.49961 0 968300 -410.49961 -410.49961 -0.0015406855 -0.0055757235 0.0077834159 -0.0068297489 -410.49961 0 968400 -410.49961 -410.49961 -5.1392525e-05 -0.00030146269 -0.00036090785 0.00050819297 -410.49961 0 968500 -410.49961 -410.49961 0.00028303779 0.00078227632 -4.2022322e-05 0.00010885936 -410.49961 0 968600 -410.49961 -410.49961 1.2692684e-08 -1.5671405e-07 9.0682793e-08 1.0410931e-07 -410.49961 0 968639 -410.49961 -410.49961 8.2288562e-09 4.13024e-09 8.9023449e-09 1.1653984e-08 -410.49961 0 Loop time of 0.685398 on 1 procs for 833 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 = -410.49910358 -410.499610943 -410.499610943 Force two-norm initial, final = 0.482593 1.62667e-11 Force max component initial, final = 0.294707 9.96541e-12 Final line search alpha, max atom move = 1 9.96541e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57907 | 0.57907 | 0.57907 | 0.0 | 84.49 Neigh | 0.011239 | 0.011239 | 0.011239 | 0.0 | 1.64 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 3.36 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.07105 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 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 : 968639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968639 -410.50343 -410.50343 -2.9798852 353.7309 -334.37333 -28.297222 -410.50343 0 968700 -410.50356 -410.50356 9.9349323 8.6927222 10.304206 10.807869 -410.50356 0 968800 -410.50356 -410.50356 0.010467284 -0.33328259 -1.6531257 2.0178101 -410.50356 0 968900 -410.50356 -410.50356 -0.062473537 0.39330145 -1.0499557 0.46923369 -410.50356 0 969000 -410.50356 -410.50356 -1.3292184 -0.021068806 -0.74069832 -3.225888 -410.50356 0 969100 -410.50356 -410.50356 -0.14576252 -0.04483966 -0.16404286 -0.22840505 -410.50356 0 969200 -410.50356 -410.50356 -0.017544806 -0.025875217 0.00093544949 -0.027694649 -410.50356 0 969300 -410.50356 -410.50356 -0.012820035 -0.0075994598 -0.020218221 -0.010642424 -410.50356 0 969400 -410.50356 -410.50356 -7.1162081e-06 9.7166041e-05 0.00019233927 -0.00031085393 -410.50356 0 969500 -410.50356 -410.50356 -1.1480456e-07 -1.0439163e-07 -2.0524669e-07 -3.4775372e-08 -410.50356 0 969536 -410.50356 -410.50356 -1.7816215e-08 5.7147868e-08 -5.8752477e-08 -5.1844037e-08 -410.50356 0 Loop time of 0.734612 on 1 procs for 897 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 = -410.503432831 -410.503563279 -410.503563279 Force two-norm initial, final = 0.417591 8.47953e-11 Force max component initial, final = 0.30243 5.02458e-11 Final line search alpha, max atom move = 1 5.02458e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62509 | 0.62509 | 0.62509 | 0.0 | 85.09 Neigh | 0.0072277 | 0.0072277 | 0.0072277 | 0.0 | 0.98 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 3.28 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.14 Other | | 0.077 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 969536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969536 -410.4833 -410.4833 103.70408 331.61377 -308.84464 288.34312 -410.4833 0 969600 -410.4838 -410.4838 -5.6347099 -0.87493916 -7.2537461 -8.7754446 -410.4838 0 969700 -410.4838 -410.4838 1.8297743 -1.5558595 3.8745158 3.1706666 -410.4838 0 969800 -410.4838 -410.4838 0.14816528 0.13566726 0.087301234 0.22152734 -410.4838 0 969900 -410.4838 -410.4838 0.15809317 0.19774161 0.15064595 0.12589195 -410.4838 0 969926 -410.4838 -410.4838 0.08583467 0.11401884 0.051651163 0.091834006 -410.4838 0 Loop time of 0.319948 on 1 procs for 390 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 = -410.48330078 -410.48380422 -410.48380422 Force two-norm initial, final = 0.465963 0.00014112 Force max component initial, final = 0.283519 9.74693e-05 Final line search alpha, max atom move = 1 9.74693e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26338 | 0.26338 | 0.26338 | 0.0 | 82.32 Neigh | 0.013368 | 0.013368 | 0.013368 | 0.0 | 4.18 Comm | 0.010832 | 0.010832 | 0.010832 | 0.0 | 3.39 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.12 Other | | 0.03189 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 969926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969926 -410.43687 -410.43687 213.24167 278.54258 -262.94288 624.1253 -410.43687 0 970000 -410.43878 -410.43878 -34.58777 -36.28247 -16.964145 -50.516694 -410.43878 0 970100 -410.4388 -410.4388 -1.2005057 -0.85023011 -0.37940414 -2.3718828 -410.4388 0 970200 -410.4388 -410.4388 0.014235674 -0.78451133 0.26855903 0.55865933 -410.4388 0 970300 -410.4388 -410.4388 -0.00029092974 0.00096436478 -0.0016755115 -0.00016164244 -410.4388 0 970400 -410.4388 -410.4388 4.6653103e-08 -7.5000728e-07 -8.756252e-07 1.7655918e-06 -410.4388 0 970500 -410.4388 -410.4388 -9.0543108e-09 -2.1575825e-08 -2.9070141e-08 2.3483033e-08 -410.4388 0 970557 -410.4388 -410.4388 2.0779444e-09 -3.4261431e-09 2.7454688e-09 6.9145074e-09 -410.4388 0 Loop time of 0.529663 on 1 procs for 631 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 = -410.43686761 -410.438801638 -410.438801638 Force two-norm initial, final = 0.648713 8.2707e-12 Force max component initial, final = 0.533653 5.91129e-12 Final line search alpha, max atom move = 1 5.91129e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43566 | 0.43566 | 0.43566 | 0.0 | 82.25 Neigh | 0.021588 | 0.021588 | 0.021588 | 0.0 | 4.08 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 3.38 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.12 Other | | 0.05373 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 970557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970557 -410.36716 -410.36716 304.54727 199.62054 -203.06316 917.08443 -410.36716 0 970600 -410.37108 -410.37108 11.362415 9.4124936 -11.443521 36.118272 -410.37108 0 970700 -410.3712 -410.3712 2.131367 2.7114528 5.7791384 -2.0964901 -410.3712 0 970800 -410.3712 -410.3712 0.85920948 2.4513605 -0.15799833 0.28426627 -410.3712 0 970900 -410.3712 -410.3712 0.3486504 1.1491958 -0.51934719 0.41610258 -410.3712 0 971000 -410.3712 -410.3712 0.030423927 0.012117291 0.095400078 -0.016245587 -410.3712 0 971053 -410.3712 -410.3712 -0.0089411271 -0.016400621 -0.0023595965 -0.008063164 -410.3712 0 Loop time of 0.432904 on 1 procs for 496 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 = -410.367163335 -410.371199186 -410.371199186 Force two-norm initial, final = 0.859769 2.10848e-05 Force max component initial, final = 0.784282 1.40294e-05 Final line search alpha, max atom move = 1 1.40294e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35099 | 0.35099 | 0.35099 | 0.0 | 81.08 Neigh | 0.023497 | 0.023497 | 0.023497 | 0.0 | 5.43 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 3.42 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04291 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 971053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971053 -410.28034 -410.28034 362.82188 105.60614 -139.24377 1122.1033 -410.28034 0 971100 -410.28621 -410.28621 7.7724608 -37.836195 83.756552 -22.602974 -410.28621 0 971200 -410.28633 -410.28633 -0.57887089 -1.2261524 0.46685034 -0.97731062 -410.28633 0 971300 -410.28633 -410.28633 1.1985988 2.5107084 -0.69132285 1.776411 -410.28633 0 971400 -410.28633 -410.28633 0.29810575 0.60693559 -0.24240425 0.52978591 -410.28633 0 971500 -410.28633 -410.28633 0.0070195625 0.0065480091 0.0059723613 0.0085383173 -410.28633 0 971600 -410.28633 -410.28633 0.0016222282 -0.0034516429 0.0078862923 0.00043203512 -410.28633 0 971700 -410.28633 -410.28633 0.00023944126 0.0030173182 0.001049771 -0.0033487655 -410.28633 0 971800 -410.28633 -410.28633 5.845874e-05 6.406932e-05 7.3245488e-05 3.8061412e-05 -410.28633 0 971864 -410.28633 -410.28633 7.8247329e-08 -9.0583569e-08 3.4383719e-07 -1.8511634e-08 -410.28633 0 Loop time of 0.691194 on 1 procs for 811 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 = -410.280343834 -410.286328709 -410.286328709 Force two-norm initial, final = 1.02281 3.05644e-10 Force max component initial, final = 0.959847 2.94234e-10 Final line search alpha, max atom move = 1 2.94234e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56867 | 0.56867 | 0.56867 | 0.0 | 82.27 Neigh | 0.026002 | 0.026002 | 0.026002 | 0.0 | 3.76 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Other | | 0.0718 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 58 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 : 971864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971864 -410.18319 -410.18319 392.98247 16.450617 -78.946646 1241.4434 -410.18319 0 971900 -410.19024 -410.19024 23.503123 50.448199 -5.738676 25.799845 -410.19024 0 972000 -410.19046 -410.19046 -1.7358116 -7.8748055 4.8434419 -2.1760711 -410.19046 0 972100 -410.19046 -410.19046 0.55011141 0.40846893 0.40521749 0.8366478 -410.19046 0 972200 -410.19046 -410.19046 -0.37056548 -0.60341177 -0.30466647 -0.20361822 -410.19046 0 972300 -410.19046 -410.19046 0.00056345227 0.0010369279 0.00087752466 -0.00022409575 -410.19046 0 972400 -410.19046 -410.19046 0.00086222794 0.0010492318 0.0005150757 0.0010223764 -410.19046 0 972500 -410.19046 -410.19046 1.7416476e-06 1.5121448e-06 1.7342632e-06 1.9785347e-06 -410.19046 0 972600 -410.19046 -410.19046 -3.4035606e-08 -2.1250608e-08 -2.4507344e-08 -5.6348867e-08 -410.19046 0 972683 -410.19046 -410.19046 5.7833548e-09 2.2683418e-09 3.023238e-09 1.2058485e-08 -410.19046 0 Loop time of 0.703016 on 1 procs for 819 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 = -410.183192635 -410.190462797 -410.190462797 Force two-norm initial, final = 1.1242 1.55808e-11 Force max component initial, final = 1.06223 1.03154e-11 Final line search alpha, max atom move = 1 1.03154e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58107 | 0.58107 | 0.58107 | 0.0 | 82.65 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.46 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.39 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.13 Other | | 0.07274 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 972683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972683 -410.08215 -410.08215 410.62247 -47.301849 -27.727913 1306.8972 -410.08215 0 972700 -410.0891 -410.0891 -22.954109 -35.338786 -37.082201 3.5586613 -410.0891 0 972800 -410.09001 -410.09001 11.461795 23.681929 -6.5862729 17.28973 -410.09001 0 972900 -410.09002 -410.09002 0.49447036 0.90646294 0.60171801 -0.024769863 -410.09002 0 973000 -410.09002 -410.09002 0.37363385 0.29645274 0.97689288 -0.15244406 -410.09002 0 973100 -410.09002 -410.09002 -0.0551611 0.088787887 -0.11802897 -0.13624222 -410.09002 0 973200 -410.09002 -410.09002 0.00066781706 -7.6931047e-05 0.0015556222 0.00052476004 -410.09002 0 973300 -410.09002 -410.09002 -0.003233251 -0.0032004343 -0.0035874584 -0.0029118604 -410.09002 0 973364 -410.09002 -410.09002 -0.00010737549 -8.2277395e-05 -0.00011133338 -0.0001285157 -410.09002 0 Loop time of 0.565972 on 1 procs for 681 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 = -410.08215241 -410.090024427 -410.090024427 Force two-norm initial, final = 1.18239 1.89292e-07 Force max component initial, final = 1.11859 1.09975e-07 Final line search alpha, max atom move = 1 1.09975e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44914 | 0.44914 | 0.44914 | 0.0 | 79.36 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 8.06 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 3.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05116 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 973364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973364 -409.98328 -409.98328 418.16937 -83.352356 7.1789482 1330.6815 -409.98328 0 973400 -409.99089 -409.99089 -58.498649 -65.913889 -152.78731 43.205252 -409.99089 0 973500 -409.99111 -409.99111 3.7344862 9.0164014 -0.2672523 2.4543094 -409.99111 0 973600 -409.99111 -409.99111 -0.080310231 0.017631197 -0.049095611 -0.20946628 -409.99111 0 973700 -409.99111 -409.99111 -0.24753615 -0.3410261 -0.27817605 -0.12340631 -409.99111 0 973800 -409.99111 -409.99111 -0.034395534 -0.03717157 0.0072013974 -0.073216428 -409.99111 0 973900 -409.99111 -409.99111 -3.562255e-05 0.0015060882 -0.0013933802 -0.00021957566 -409.99111 0 974000 -409.99111 -409.99111 -3.4803904e-05 6.2000117e-07 0.00043360637 -0.00053863809 -409.99111 0 974100 -409.99111 -409.99111 -1.6295395e-05 -1.6661348e-05 -1.6557819e-05 -1.5667019e-05 -409.99111 0 974193 -409.99111 -409.99111 1.673764e-08 2.1438743e-08 1.5213656e-08 1.3560522e-08 -409.99111 0 Loop time of 0.673823 on 1 procs for 829 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 = -409.98328102 -409.991114498 -409.991114498 Force two-norm initial, final = 1.20268 2.5786e-11 Force max component initial, final = 1.13932 1.8366e-11 Final line search alpha, max atom move = 1 1.8366e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55773 | 0.55773 | 0.55773 | 0.0 | 82.77 Neigh | 0.030763 | 0.030763 | 0.030763 | 0.0 | 4.57 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 3.25 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.06246 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 974193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974193 -409.89148 -409.89148 404.05116 -107.11747 21.617683 1297.6533 -409.89148 0 974200 -409.89673 -409.89673 -30.261489 -118.0187 -52.44103 79.675266 -409.89673 0 974300 -409.89858 -409.89858 -15.924205 6.950381 -13.629815 -41.093181 -409.89858 0 974400 -409.89862 -409.89862 0.27876958 -3.1078857 8.7216259 -4.7774314 -409.89862 0 974500 -409.89862 -409.89862 0.016632662 -0.31008073 -0.17023084 0.53020956 -409.89862 0 974600 -409.89862 -409.89862 -0.20185533 -0.14774511 -0.19947739 -0.25834349 -409.89862 0 974700 -409.89862 -409.89862 -8.7888366e-06 -0.0002879805 -7.2104522e-05 0.00033371851 -409.89862 0 974800 -409.89862 -409.89862 -7.1405588e-08 5.0466131e-08 2.463252e-07 -5.110081e-07 -409.89862 0 974900 -409.89862 -409.89862 1.4394055e-08 1.6698196e-07 1.204873e-07 -2.4428709e-07 -409.89862 0 974905 -409.89862 -409.89862 -1.4233154e-08 -1.6139305e-08 -1.7576908e-08 -8.983248e-09 -409.89862 0 Loop time of 0.553853 on 1 procs for 712 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 = -409.891483963 -409.898619667 -409.898619667 Force two-norm initial, final = 1.17146 4.37652e-11 Force max component initial, final = 1.11142 1.5059e-11 Final line search alpha, max atom move = 1 1.5059e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4498 | 0.4498 | 0.4498 | 0.0 | 81.21 Neigh | 0.031194 | 0.031194 | 0.031194 | 0.0 | 5.63 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 3.44 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.13 Other | | 0.05292 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 974905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974905 -409.9143 -409.9143 -81.397022 -26.354684 40.354143 -258.19052 -409.9143 0 975000 -409.91454 -409.91454 0.76504808 2.3850261 -6.5082445 6.4183626 -409.91454 0 975100 -409.91454 -409.91454 -3.1760059 -5.1779384 -0.077778181 -4.2723013 -409.91454 0 975200 -409.91454 -409.91454 -1.14827 -1.1699341 -2.0246413 -0.25023466 -409.91454 0 975300 -409.91454 -409.91454 -0.27499139 -0.34198986 -0.13793293 -0.3450514 -409.91454 0 975400 -409.91454 -409.91454 -0.00065759422 -0.00033920118 -0.0023510182 0.00071743677 -409.91454 0 975500 -409.91454 -409.91454 -4.7907462e-05 9.0312011e-05 -0.00010429859 -0.00012973581 -409.91454 0 975515 -409.91454 -409.91454 4.5713548e-05 3.4551935e-05 6.3646656e-05 3.8942054e-05 -409.91454 0 Loop time of 0.48674 on 1 procs for 610 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 = -409.914301856 -409.914541511 -409.914541511 Force two-norm initial, final = 0.232316 7.65015e-08 Force max component initial, final = 0.221214 5.45255e-08 Final line search alpha, max atom move = 1 5.45255e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40412 | 0.40412 | 0.40412 | 0.0 | 83.03 Neigh | 0.016856 | 0.016856 | 0.016856 | 0.0 | 3.46 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 3.34 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.13 Other | | 0.04881 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 975515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975515 -409.82553 -409.82553 350.14442 -145.07151 14.235645 1181.2691 -409.82553 0 975600 -409.83125 -409.83125 -12.196947 13.28457 -55.85293 5.97752 -409.83125 0 975700 -409.8313 -409.8313 -4.0929939 -7.8380471 -3.2677355 -1.1731992 -409.8313 0 975800 -409.8313 -409.8313 -1.4753031 0.6047827 -1.4875312 -3.5431607 -409.8313 0 975900 -409.83131 -409.83131 0.13757355 -0.053453167 0.46406995 0.002103879 -409.83131 0 976000 -409.83131 -409.83131 0.22308703 0.19585023 0.32769539 0.14571546 -409.83131 0 976036 -409.83131 -409.83131 0.087527069 0.063879894 0.1356582 0.063043114 -409.83131 0 Loop time of 0.424231 on 1 procs for 521 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 = -409.82552951 -409.831305021 -409.831305021 Force two-norm initial, final = 1.06863 0.000143921 Force max component initial, final = 1.01202 0.000116254 Final line search alpha, max atom move = 1 0.000116254 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33282 | 0.33282 | 0.33282 | 0.0 | 78.45 Neigh | 0.036336 | 0.036336 | 0.036336 | 0.0 | 8.57 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.03945 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 976036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976036 -409.75441 -409.75441 305.55283 -145.11947 13.419107 1048.3588 -409.75441 0 976100 -409.75878 -409.75878 -13.027724 -63.012991 18.462729 5.4670887 -409.75878 0 976200 -409.75888 -409.75888 0.86083819 0.22889967 1.398547 0.9550679 -409.75888 0 976300 -409.75888 -409.75888 0.031182821 0.011104889 0.040228879 0.042214696 -409.75888 0 976400 -409.75888 -409.75888 0.00052715716 0.0001107104 0.0044816439 -0.0030108828 -409.75888 0 976500 -409.75888 -409.75888 1.8048196e-07 1.7804983e-07 1.3537784e-07 2.2801821e-07 -409.75888 0 976585 -409.75888 -409.75888 -1.4800939e-08 -2.6547825e-09 -1.606305e-08 -2.5684985e-08 -409.75888 0 Loop time of 0.424252 on 1 procs for 549 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 = -409.754408671 -409.758884605 -409.758884605 Force two-norm initial, final = 0.949078 2.86616e-11 Force max component initial, final = 0.898432 2.2009e-11 Final line search alpha, max atom move = 1 2.2009e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34593 | 0.34593 | 0.34593 | 0.0 | 81.54 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 5.38 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.12 Other | | 0.04031 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 976585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976585 -409.69483 -409.69483 254.85246 -130.54141 9.9327965 885.16599 -409.69483 0 976600 -409.6976 -409.6976 -109.1638 -253.4409 -2.5101037 -71.540391 -409.6976 0 976700 -409.69801 -409.69801 6.4638116 6.2831203 11.124909 1.9834051 -409.69801 0 976800 -409.69801 -409.69801 1.8143715 1.9666078 -0.77435102 4.2508576 -409.69801 0 976900 -409.69801 -409.69801 0.14675049 0.1035756 0.13102358 0.2056523 -409.69801 0 977000 -409.69801 -409.69801 -0.3514808 -0.47593877 -0.33379063 -0.24471301 -409.69801 0 977100 -409.69801 -409.69801 0.00020724294 -0.00035458821 -0.00018343868 0.0011597557 -409.69801 0 977168 -409.69801 -409.69801 5.1543071e-06 0.00010329016 7.2334191e-05 -0.00016016143 -409.69801 0 Loop time of 0.479258 on 1 procs for 583 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 = -409.694831791 -409.698011592 -409.698011592 Force two-norm initial, final = 0.801981 2.02871e-07 Force max component initial, final = 0.758789 1.37281e-07 Final line search alpha, max atom move = 1 1.37281e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38954 | 0.38954 | 0.38954 | 0.0 | 81.28 Neigh | 0.025137 | 0.025137 | 0.025137 | 0.0 | 5.25 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.52 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04697 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 58 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 : 977168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977168 -409.64657 -409.64657 208.14146 -93.908217 6.3804827 711.95213 -409.64657 0 977200 -409.64853 -409.64853 -8.0346994 -11.543532 -11.267026 -1.2935399 -409.64853 0 977300 -409.64864 -409.64864 0.16795835 -0.033096217 0.20811875 0.32885253 -409.64864 0 977400 -409.64864 -409.64864 0.34357274 0.28135901 -0.10909972 0.85845892 -409.64864 0 977500 -409.64864 -409.64864 0.17469567 0.55763201 0.11252751 -0.1460725 -409.64864 0 977600 -409.64864 -409.64864 -0.086633949 -0.10061661 -0.080294379 -0.078990857 -409.64864 0 977700 -409.64864 -409.64864 -0.033103535 -0.033487966 -0.049345242 -0.016477398 -409.64864 0 977800 -409.64864 -409.64864 -0.0038390827 -0.011734323 0.0031276401 -0.0029105657 -409.64864 0 977900 -409.64864 -409.64864 -5.474047e-06 5.7264752e-05 6.1741529e-05 -0.00013542842 -409.64864 0 978000 -409.64864 -409.64864 2.2938407e-08 2.5009267e-08 4.264003e-08 1.165923e-09 -409.64864 0 978013 -409.64864 -409.64864 -3.2361238e-08 -5.3950454e-08 -2.9190133e-08 -1.3943128e-08 -409.64864 0 Loop time of 0.630453 on 1 procs for 845 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 = -409.646567212 -409.648636134 -409.648636134 Force two-norm initial, final = 0.643889 5.42975e-11 Force max component initial, final = 0.61045 4.62718e-11 Final line search alpha, max atom move = 1 4.62718e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52213 | 0.52213 | 0.52213 | 0.0 | 82.82 Neigh | 0.026264 | 0.026264 | 0.026264 | 0.0 | 4.17 Comm | 0.021227 | 0.021227 | 0.021227 | 0.0 | 3.37 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.13 Other | | 0.05988 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 978013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978013 -409.60952 -409.60952 165.76245 -43.874196 4.2720628 536.88949 -409.60952 0 978100 -409.61071 -409.61071 -0.90735468 1.0229798 -3.7999067 0.054862939 -409.61071 0 978200 -409.61071 -409.61071 1.1734769 1.9790842 1.4463153 0.09503115 -409.61071 0 978300 -409.61071 -409.61071 -0.012454051 -0.013571101 -0.011183107 -0.012607945 -409.61071 0 978400 -409.61071 -409.61071 2.6687807e-05 2.7897081e-05 2.5675137e-05 2.6491202e-05 -409.61071 0 978500 -409.61071 -409.61071 -2.8559119e-08 -9.6628797e-08 -1.128323e-08 2.2234669e-08 -409.61071 0 Loop time of 0.395664 on 1 procs for 487 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 = -409.609517081 -409.61071296 -409.61071296 Force two-norm initial, final = 0.483541 9.38042e-11 Force max component initial, final = 0.460436 8.28851e-11 Final line search alpha, max atom move = 1 8.28851e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32281 | 0.32281 | 0.32281 | 0.0 | 81.59 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 5.28 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.40 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.12 Other | | 0.03793 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 978500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978500 -409.58414 -409.58414 118.88062 -5.0259302 2.095395 359.5724 -409.58414 0 978600 -409.58469 -409.58469 4.7878506 1.5353333 2.3833885 10.44483 -409.58469 0 978700 -409.58469 -409.58469 0.68603428 0.84858047 0.52634296 0.68317941 -409.58469 0 978800 -409.58469 -409.58469 0.7013635 1.1029696 0.10013024 0.90099063 -409.58469 0 978900 -409.58469 -409.58469 0.086519882 0.093992891 0.17462243 -0.009055677 -409.58469 0 979000 -409.58469 -409.58469 -0.0013772756 -0.0182171 -0.045629586 0.05971486 -409.58469 0 979100 -409.58469 -409.58469 -0.0034114318 0.00010537105 0.0017335565 -0.012073223 -409.58469 0 979200 -409.58469 -409.58469 0.0070847815 -0.00083234376 0.010087104 0.011999584 -409.58469 0 979300 -409.58469 -409.58469 6.7795956e-09 -3.2406322e-08 3.621497e-08 1.6530139e-08 -409.58469 0 979376 -409.58469 -409.58469 8.6952778e-09 1.4754347e-08 1.5276154e-08 -3.944667e-09 -409.58469 0 Loop time of 0.653795 on 1 procs for 876 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 = -409.584138725 -409.584691017 -409.584691017 Force two-norm initial, final = 0.32327 2.20548e-11 Force max component initial, final = 0.308417 1.31044e-11 Final line search alpha, max atom move = 1 1.31044e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55565 | 0.55565 | 0.55565 | 0.0 | 84.99 Neigh | 0.012479 | 0.012479 | 0.012479 | 0.0 | 1.91 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 3.25 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.13 Other | | 0.06344 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 979376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979376 -409.57135 -409.57135 62.971473 11.366931 -2.9450305 180.49252 -409.57135 0 979400 -409.57149 -409.57149 19.311802 20.618027 40.651833 -3.3344546 -409.57149 0 979500 -409.5715 -409.5715 0.068858922 -0.036528337 -0.87944003 1.1225451 -409.5715 0 979600 -409.5715 -409.5715 -1.0880232 -1.2700982 -1.3711724 -0.62279883 -409.5715 0 979700 -409.5715 -409.5715 -0.41941437 -0.52454453 -0.40955234 -0.32414623 -409.5715 0 979800 -409.5715 -409.5715 -0.00029050393 -0.0056085262 0.0056117086 -0.00087469415 -409.5715 0 979900 -409.5715 -409.5715 -0.0013891622 -0.0014160835 -0.0015143794 -0.0012370236 -409.5715 0 979972 -409.5715 -409.5715 1.2032835e-05 2.5247197e-05 2.4371175e-06 8.4141894e-06 -409.5715 0 Loop time of 0.452887 on 1 procs for 596 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 = -409.571354099 -409.571502565 -409.571502565 Force two-norm initial, final = 0.16301 2.47165e-08 Force max component initial, final = 0.154832 2.16589e-08 Final line search alpha, max atom move = 1 2.16589e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37789 | 0.37789 | 0.37789 | 0.0 | 83.44 Neigh | 0.016118 | 0.016118 | 0.016118 | 0.0 | 3.56 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.33 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.04317 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 979972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979972 -409.57188 -409.57188 2.2940106 14.723886 -11.142805 3.3009511 -409.57188 0 980000 -409.57189 -409.57189 -6.4724837 -8.8909661 -7.6659629 -2.8605221 -409.57189 0 980100 -409.57189 -409.57189 -0.073408271 -0.15685804 -0.46534093 0.40197416 -409.57189 0 980199 -409.57189 -409.57189 0.0003374099 0.00020956271 -2.3835828e-05 0.00082650283 -409.57189 0 Loop time of 0.168427 on 1 procs for 227 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 = -409.571877492 -409.571887068 -409.571887068 Force two-norm initial, final = 0.0206854 1.20128e-06 Force max component initial, final = 0.0126313 7.09042e-07 Final line search alpha, max atom move = 1 7.09042e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14562 | 0.14562 | 0.14562 | 0.0 | 86.46 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.41 Comm | 0.0053205 | 0.0053205 | 0.0053205 | 0.0 | 3.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.12 Other | | 0.01655 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 980199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980199 -409.58552 -409.58552 -57.987073 14.466661 -18.554569 -169.87331 -409.58552 0 980200 -409.58553 -409.58553 47.413363 72.600816 56.46623 13.173044 -409.58553 0 980300 -409.58566 -409.58566 -0.75693668 1.6952071 -0.057565936 -3.9084512 -409.58566 0 980400 -409.58566 -409.58566 -1.019328 -0.49976778 -2.0410974 -0.51711888 -409.58566 0 980500 -409.58566 -409.58566 -0.26270294 -0.31323858 -0.35694147 -0.11792878 -409.58566 0 980600 -409.58566 -409.58566 0.00047087459 -0.004508204 -0.023786656 0.029707484 -409.58566 0 980700 -409.58566 -409.58566 7.0077861e-05 -0.0079476691 0.00023525684 0.0079226458 -409.58566 0 980800 -409.58566 -409.58566 0.0010884627 0.0015288526 0.0007763733 0.00096016234 -409.58566 0 980844 -409.58566 -409.58566 1.2292913e-05 6.0960646e-05 1.9676281e-05 -4.3758188e-05 -409.58566 0 Loop time of 0.492716 on 1 procs for 645 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 = -409.5855232 -409.585664091 -409.585664091 Force two-norm initial, final = 0.154942 6.68718e-08 Force max component initial, final = 0.145731 5.22933e-08 Final line search alpha, max atom move = 1 5.22933e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42119 | 0.42119 | 0.42119 | 0.0 | 85.48 Neigh | 0.0055146 | 0.0055146 | 0.0055146 | 0.0 | 1.12 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.20 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.13 Other | | 0.04948 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 980844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980844 -409.61129 -409.61129 -112.92278 22.397663 -21.52171 -339.64429 -409.61129 0 980900 -409.6118 -409.6118 -2.6997762 -21.085233 5.7089294 7.276975 -409.6118 0 981000 -409.61182 -409.61182 -0.43171847 -0.68434152 -0.81929745 0.20848357 -409.61182 0 981100 -409.61182 -409.61182 -0.57463762 -0.57829817 -0.82496262 -0.32065206 -409.61182 0 981200 -409.61182 -409.61182 0.01276478 -0.10295356 -0.20210948 0.34335739 -409.61182 0 981300 -409.61182 -409.61182 -0.088205761 -0.16683965 -0.050951757 -0.046825878 -409.61182 0 981400 -409.61182 -409.61182 0.00097661326 0.0012244915 0.000929581 0.00077576734 -409.61182 0 981500 -409.61182 -409.61182 -2.8902793e-05 9.3363129e-05 -8.3554516e-05 -9.6516993e-05 -409.61182 0 981600 -409.61182 -409.61182 -1.2932179e-08 -1.0738809e-06 -9.5321111e-08 1.1304055e-06 -409.61182 0 981676 -409.61182 -409.61182 -1.5663462e-10 -1.9126863e-09 -3.4566995e-09 4.8994819e-09 -409.61182 0 Loop time of 0.684822 on 1 procs for 832 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611289063 -409.611816223 -409.611816223 Force two-norm initial, final = 0.306911 8.96099e-12 Force max component initial, final = 0.291359 4.20301e-12 Final line search alpha, max atom move = 1 4.20301e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57309 | 0.57309 | 0.57309 | 0.0 | 83.68 Neigh | 0.026068 | 0.026068 | 0.026068 | 0.0 | 3.81 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.19 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.06285 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 981676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981676 -409.64823 -409.64823 -159.91712 50.819214 -20.920642 -509.64992 -409.64823 0 981700 -409.64929 -409.64929 6.5499273 -44.333783 54.266916 9.716649 -409.64929 0 981800 -409.64939 -409.64939 0.12603784 0.23027582 2.6388461 -2.4910084 -409.64939 0 981900 -409.64939 -409.64939 0.16622076 0.14346093 0.16304037 0.19216097 -409.64939 0 982000 -409.64939 -409.64939 -0.016269097 -0.019663601 -0.03595447 0.0068107813 -409.64939 0 982041 -409.64939 -409.64939 -1.6751836e-05 -0.00032146067 -0.00014932823 0.00042053339 -409.64939 0 Loop time of 0.323892 on 1 procs for 365 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 = -409.648233016 -409.649389151 -409.649389151 Force two-norm initial, final = 0.459871 4.59596e-06 Force max component initial, final = 0.437148 1.34287e-06 Final line search alpha, max atom move = 1 1.34287e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2558 | 0.2558 | 0.2558 | 0.0 | 78.98 Neigh | 0.025726 | 0.025726 | 0.025726 | 0.0 | 7.94 Comm | 0.01111 | 0.01111 | 0.01111 | 0.0 | 3.43 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.11 Other | | 0.03081 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 982041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982041 -409.69623 -409.69623 -205.95164 87.899324 -20.331758 -685.42249 -409.69623 0 982100 -409.69825 -409.69825 3.6299595 2.1674852 3.6213688 5.1010246 -409.69825 0 982200 -409.69829 -409.69829 3.20223 0.15536278 2.7546508 6.6966764 -409.69829 0 982300 -409.69829 -409.69829 0.89861642 1.0988794 0.64226392 0.95470593 -409.69829 0 982400 -409.69829 -409.69829 0.20822632 0.3557307 0.14835523 0.12059302 -409.69829 0 982500 -409.69829 -409.69829 -0.049482907 -0.094003466 0.022552637 -0.076997893 -409.69829 0 982600 -409.69829 -409.69829 0.026750642 0.024869482 0.031117166 0.024265278 -409.69829 0 982616 -409.69829 -409.69829 0.0018014424 0.001665022 0.00045792159 0.0032813835 -409.69829 0 Loop time of 0.466537 on 1 procs for 575 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 = -409.696234241 -409.698286015 -409.698286015 Force two-norm initial, final = 0.618373 6.04963e-06 Force max component initial, final = 0.587823 2.81434e-06 Final line search alpha, max atom move = 1 2.81434e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38527 | 0.38527 | 0.38527 | 0.0 | 82.58 Neigh | 0.020301 | 0.020301 | 0.020301 | 0.0 | 4.35 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 3.31 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.19 Other | | 0.04452 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 982616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982616 -409.75599 -409.75599 -257.9605 110.6773 -22.037207 -862.52161 -409.75599 0 982700 -409.7592 -409.7592 -5.6246791 -12.348574 5.6553322 -10.180796 -409.7592 0 982800 -409.75921 -409.75921 1.2214091 1.2121866 2.4874763 -0.035435684 -409.75921 0 982900 -409.75922 -409.75922 1.2741771 0.49385788 2.9515872 0.37708631 -409.75922 0 983000 -409.75922 -409.75922 0.91513428 -0.17041295 1.1234915 1.7923243 -409.75922 0 983100 -409.75922 -409.75922 -0.00051683219 -0.0091916918 -0.0026782774 0.010319473 -409.75922 0 983171 -409.75922 -409.75922 0.00013487025 0.00048245832 0.00018817115 -0.00026601871 -409.75922 0 Loop time of 0.445753 on 1 procs for 555 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 = -409.755988645 -409.759215544 -409.759215544 Force two-norm initial, final = 0.776661 5.06679e-07 Force max component initial, final = 0.739551 4.13514e-07 Final line search alpha, max atom move = 1 4.13514e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36639 | 0.36639 | 0.36639 | 0.0 | 82.19 Neigh | 0.021856 | 0.021856 | 0.021856 | 0.0 | 4.90 Comm | 0.014714 | 0.014714 | 0.014714 | 0.0 | 3.30 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04215 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 983171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983171 -409.82834 -409.82834 -310.91936 114.03212 -24.921199 -1021.869 -409.82834 0 983200 -409.83267 -409.83267 -28.268145 -81.060561 68.010881 -71.754755 -409.83267 0 983300 -409.83291 -409.83291 -0.69501371 -0.48923736 -0.1191358 -1.476668 -409.83291 0 983400 -409.83291 -409.83291 -0.054027698 -0.012354555 -0.19740456 0.047676021 -409.83291 0 983500 -409.83291 -409.83291 -0.035501683 -0.0042165646 -0.031790471 -0.070498015 -409.83291 0 983520 -409.83291 -409.83291 0.00079608675 -0.019931848 -0.01997983 0.042299938 -409.83291 0 Loop time of 0.305803 on 1 procs for 349 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 = -409.828341981 -409.832913545 -409.832913545 Force two-norm initial, final = 0.918093 5.56338e-05 Force max component initial, final = 0.875951 3.62644e-05 Final line search alpha, max atom move = 1 3.62644e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23607 | 0.23607 | 0.23607 | 0.0 | 77.20 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 9.98 Comm | 0.010853 | 0.010853 | 0.010853 | 0.0 | 3.55 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.11 Other | | 0.02794 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 983520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983520 -409.91323 -409.91323 -352.79903 108.61074 -25.614406 -1141.3934 -409.91323 0 983600 -409.91897 -409.91897 13.425972 22.406263 5.8135266 12.058125 -409.91897 0 983700 -409.91907 -409.91907 0.53374779 -0.53371343 -1.7368969 3.8718537 -409.91907 0 983800 -409.91907 -409.91907 0.057935354 -0.053967098 -0.29307746 0.52085062 -409.91907 0 983900 -409.91907 -409.91907 0.1719064 0.46566862 0.89894429 -0.8488937 -409.91907 0 984000 -409.91907 -409.91907 0.00032546174 0.01114471 0.0047134059 -0.01488173 -409.91907 0 984100 -409.91907 -409.91907 -0.017703504 -0.026070243 -0.013218228 -0.01382204 -409.91907 0 984200 -409.91907 -409.91907 -7.8791762e-06 1.3385807e-05 -6.2111119e-05 2.5087784e-05 -409.91907 0 984300 -409.91907 -409.91907 1.9137107e-08 -7.8144188e-08 -9.4055505e-08 2.2961102e-07 -409.91907 0 984349 -409.91907 -409.91907 1.0116433e-08 1.114825e-08 9.3295846e-09 9.8714648e-09 -409.91907 0 Loop time of 0.64322 on 1 procs for 829 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 = -409.913227426 -409.919074129 -409.919074129 Force two-norm initial, final = 1.02491 1.77864e-11 Force max component initial, final = 0.978103 9.54838e-12 Final line search alpha, max atom move = 1 9.54838e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 83.56 Neigh | 0.022495 | 0.022495 | 0.022495 | 0.0 | 3.50 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 3.31 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06107 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 984349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984349 -410.00899 -410.00899 -380.20498 94.439955 -23.994768 -1211.0601 -410.00899 0 984400 -410.01568 -410.01568 -25.191674 -72.422596 -16.529358 13.37693 -410.01568 0 984500 -410.01582 -410.01582 0.295007 0.013294525 0.69474535 0.17698111 -410.01582 0 984600 -410.01582 -410.01582 -0.0022324235 -0.014673486 -0.0086249567 0.016601172 -410.01582 0 984700 -410.01582 -410.01582 -0.00088088427 -0.00034740218 -0.001234546 -0.0010607047 -410.01582 0 984800 -410.01582 -410.01582 6.7805952e-08 -5.6984155e-06 -6.4557991e-06 1.2357632e-05 -410.01582 0 984839 -410.01582 -410.01582 -1.7751644e-09 -3.2476801e-08 -2.4800813e-08 5.1952121e-08 -410.01582 0 Loop time of 0.498051 on 1 procs for 490 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008990828 -410.015823137 -410.015823137 Force two-norm initial, final = 1.08825 6.343e-11 Force max component initial, final = 1.03745 4.45124e-11 Final line search alpha, max atom move = 1 4.45124e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41442 | 0.41442 | 0.41442 | 0.0 | 83.21 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 4.95 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 2.77 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.11 Other | | 0.04457 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 984839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984839 -410.11235 -410.11235 -392.16402 66.977867 -15.32192 -1228.148 -410.11235 0 984900 -410.11958 -410.11958 -1.976233 0.4511953 -7.4867155 1.1068212 -410.11958 0 985000 -410.1197 -410.1197 -1.4576638 -13.747347 -1.0746864 10.449042 -410.1197 0 985100 -410.1197 -410.1197 -0.20417686 0.45804398 -1.2753902 0.20481561 -410.1197 0 985200 -410.1197 -410.1197 0.041937594 0.18189905 1.2861408 -1.3422271 -410.1197 0 985300 -410.1197 -410.1197 -0.02443468 -0.062221056 0.041718923 -0.052801907 -410.1197 0 985400 -410.1197 -410.1197 -0.049930269 -0.32077247 0.064136916 0.10684474 -410.1197 0 985500 -410.1197 -410.1197 -0.061939083 -0.050762234 -0.043396573 -0.091658441 -410.1197 0 985600 -410.1197 -410.1197 0.02977075 0.032366687 0.027410405 0.029535159 -410.1197 0 985700 -410.1197 -410.1197 5.1707655e-07 1.7054693e-06 -7.4821798e-07 5.9397828e-07 -410.1197 0 985800 -410.1197 -410.1197 -2.8165857e-08 -3.7749704e-08 -3.662503e-08 -1.0122835e-08 -410.1197 0 985809 -410.1197 -410.1197 -2.3391472e-09 -6.1101619e-11 -5.442251e-09 -1.5140889e-09 -410.1197 0 Loop time of 0.787932 on 1 procs for 970 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 = -410.112349782 -410.119697334 -410.119697334 Force two-norm initial, final = 1.10493 7.30783e-12 Force max component initial, final = 1.05171 4.65884e-12 Final line search alpha, max atom move = 1 4.65884e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65663 | 0.65663 | 0.65663 | 0.0 | 83.34 Neigh | 0.02745 | 0.02745 | 0.02745 | 0.0 | 3.48 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 3.29 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.12 Other | | 0.07677 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 985809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985809 -410.2183 -410.2183 -381.31471 32.757754 10.309813 -1187.0117 -410.2183 0 985900 -410.22535 -410.22535 3.5500967 41.264885 8.9611288 -39.575724 -410.22535 0 986000 -410.22548 -410.22548 -2.4187997 2.3533018 -4.3827809 -5.2269201 -410.22548 0 986100 -410.22549 -410.22549 -1.9487183 -0.25840875 -1.3111761 -4.27657 -410.22549 0 986200 -410.22549 -410.22549 0.77990095 0.9682513 1.5037199 -0.13226831 -410.22549 0 986300 -410.22549 -410.22549 0.00434185 0.010084115 0.01375264 -0.010811205 -410.22549 0 986400 -410.22549 -410.22549 -0.0012735511 -0.0034622935 -0.00041006262 5.1702745e-05 -410.22549 0 986500 -410.22549 -410.22549 -6.5594866e-07 4.8456205e-06 1.1440356e-05 -1.8253822e-05 -410.22549 0 986600 -410.22549 -410.22549 -5.8707428e-08 -4.7910053e-08 -9.0037242e-08 -3.8174988e-08 -410.22549 0 986618 -410.22549 -410.22549 -4.7996075e-09 -7.2398644e-09 2.2559111e-09 -9.4148692e-09 -410.22549 0 Loop time of 0.701035 on 1 procs for 809 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 = -410.218298279 -410.22548849 -410.22548849 Force two-norm initial, final = 1.06983 1.67613e-11 Force max component initial, final = 1.01613 8.06123e-12 Final line search alpha, max atom move = 1 8.06123e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54147 | 0.54147 | 0.54147 | 0.0 | 77.24 Neigh | 0.070026 | 0.070026 | 0.070026 | 0.0 | 9.99 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 3.59 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.12 Other | | 0.06336 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 172 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 : 986618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986618 -410.32004 -410.32004 -345.33947 -8.7649281 54.891426 -1082.1449 -410.32004 0 986700 -410.32623 -410.32623 -2.8666866 20.609541 -12.394287 -16.815313 -410.32623 0 986800 -410.32629 -410.32629 -0.58485828 0.02525019 -1.8109337 0.031108653 -410.32629 0 986900 -410.32629 -410.32629 -0.088596701 -0.34781674 0.22407713 -0.14205049 -410.32629 0 987000 -410.32629 -410.32629 -1.0558332e-05 0.0029228016 -0.0022644927 -0.00068998383 -410.32629 0 987047 -410.32629 -410.32629 4.1551349e-07 -7.6529567e-06 9.0807067e-06 -1.8120956e-07 -410.32629 0 Loop time of 0.363649 on 1 procs for 429 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 = -410.320036732 -410.326287324 -410.326287324 Force two-norm initial, final = 0.978715 3.33508e-08 Force max component initial, final = 0.926056 7.7683e-09 Final line search alpha, max atom move = 1 7.7683e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28993 | 0.28993 | 0.28993 | 0.0 | 79.73 Neigh | 0.026464 | 0.026464 | 0.026464 | 0.0 | 7.28 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 3.44 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.12 Other | | 0.03425 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 987047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987047 -410.40961 -410.40961 -287.43287 -63.447427 112.3969 -911.24808 -410.40961 0 987100 -410.41412 -410.41412 -9.1127027 -7.5838429 -15.330073 -4.4241925 -410.41412 0 987200 -410.41423 -410.41423 0.78638703 0.74407919 1.832854 -0.21777206 -410.41423 0 987300 -410.41423 -410.41423 -2.2279422 -0.84353319 -1.8762239 -3.9640696 -410.41423 0 987400 -410.41423 -410.41423 1.1110265 5.5225981 -2.0905822 -0.098936411 -410.41423 0 987500 -410.41423 -410.41423 0.044786436 -0.17744061 -0.29837783 0.61017775 -410.41423 0 987600 -410.41423 -410.41423 -0.54937284 -0.82141167 -0.42653354 -0.40017332 -410.41423 0 987700 -410.41423 -410.41423 0.0072756429 0.036832155 -0.020938305 0.005933079 -410.41423 0 987800 -410.41423 -410.41423 0.00047983183 0.002315745 -0.00092181064 4.556116e-05 -410.41423 0 987900 -410.41423 -410.41423 0.00013576005 -8.722025e-05 0.00029965772 0.00019484268 -410.41423 0 988000 -410.41423 -410.41423 9.3520275e-08 2.497472e-07 -5.1282114e-07 5.4363477e-07 -410.41423 0 988012 -410.41423 -410.41423 7.380111e-09 8.9594347e-09 5.197556e-09 7.9833424e-09 -410.41423 0 Loop time of 0.763567 on 1 procs for 965 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 = -410.40960585 -410.414230122 -410.414230122 Force two-norm initial, final = 0.832648 2.29942e-11 Force max component initial, final = 0.779587 7.66233e-12 Final line search alpha, max atom move = 1 7.66233e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 83.58 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 3.31 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 3.28 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.12 Other | | 0.07401 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 988012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988012 -410.47921 -410.47921 -211.19865 -130.60573 175.17393 -678.16414 -410.47921 0 988100 -410.48186 -410.48186 0.96055266 11.988794 -12.286568 3.1794321 -410.48186 0 988200 -410.4819 -410.4819 0.55851713 -0.79091636 1.1568261 1.3096417 -410.4819 0 988300 -410.4819 -410.4819 0.29620903 -0.77226035 0.7287369 0.93215056 -410.4819 0 988400 -410.4819 -410.4819 -0.68565556 -0.98998962 -1.5603171 0.49334002 -410.4819 0 988500 -410.4819 -410.4819 0.0003878849 -0.00067398008 0.0008113169 0.0010263179 -410.4819 0 988507 -410.4819 -410.4819 -0.0001015524 0.00082844125 -0.0049201697 0.0037870713 -410.4819 0 Loop time of 0.405756 on 1 procs for 495 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 = -410.4792147 -410.481897163 -410.481897163 Force two-norm initial, final = 0.643785 5.73143e-06 Force max component initial, final = 0.580047 4.20692e-06 Final line search alpha, max atom move = 1 4.20692e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32125 | 0.32125 | 0.32125 | 0.0 | 79.17 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 8.25 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.44 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.12 Other | | 0.03651 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 82 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 : 988507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988507 -410.52306 -410.52306 -122.4679 -202.45912 235.47401 -400.41861 -410.52306 0 988600 -410.52409 -410.52409 0.73280622 4.4623188 1.2742604 -3.5381605 -410.52409 0 988700 -410.52409 -410.52409 0.82279055 0.9476254 1.2622586 0.25848771 -410.52409 0 988800 -410.52409 -410.52409 -0.22187502 -0.34566155 -0.35121117 0.031247653 -410.52409 0 988900 -410.52409 -410.52409 1.5789376 1.8045408 2.0871881 0.84508383 -410.52409 0 989000 -410.52409 -410.52409 0.16427241 0.24620311 -0.018040383 0.26465449 -410.52409 0 989100 -410.52409 -410.52409 0.0094701783 -0.0088971262 0.017239374 0.020068287 -410.52409 0 989200 -410.52409 -410.52409 0.0037865173 0.0079302615 0.0046102845 -0.0011809942 -410.52409 0 989300 -410.52409 -410.52409 -0.00015307615 -2.4070908e-05 -0.0004575694 2.2411856e-05 -410.52409 0 989400 -410.52409 -410.52409 -3.3993316e-09 3.5107677e-08 1.310338e-08 -5.8409051e-08 -410.52409 0 989500 -410.52409 -410.52409 2.2909661e-08 3.8067986e-08 2.7643863e-08 3.0171333e-09 -410.52409 0 989551 -410.52409 -410.52409 -1.5569614e-08 -2.0833e-08 2.5663398e-08 -5.153924e-08 -410.52409 0 Loop time of 0.790735 on 1 procs for 1044 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 = -410.523064693 -410.52409381 -410.52409381 Force two-norm initial, final = 0.452109 5.28332e-11 Force max component initial, final = 0.342429 4.40801e-11 Final line search alpha, max atom move = 1 4.40801e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67393 | 0.67393 | 0.67393 | 0.0 | 85.23 Neigh | 0.013149 | 0.013149 | 0.013149 | 0.0 | 1.66 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 3.25 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.13 Other | | 0.07677 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 989551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989551 -410.53919 -410.53919 -34.107863 -270.00978 283.8703 -116.18411 -410.53919 0 989600 -410.53936 -410.53936 -0.40971026 -0.14709931 -1.2696743 0.1876428 -410.53936 0 989700 -410.53937 -410.53937 0.62821727 -0.242172 1.0293018 1.097522 -410.53937 0 989800 -410.53937 -410.53937 1.215791 2.2474184 -0.67131933 2.0712739 -410.53937 0 989900 -410.53937 -410.53937 0.4437453 1.0416103 -0.018626739 0.30825235 -410.53937 0 990000 -410.53937 -410.53937 0.0026620354 0.014825575 -0.0083759983 0.0015365299 -410.53937 0 990100 -410.53937 -410.53937 0.004059814 0.0043413146 0.0042663264 0.0035718009 -410.53937 0 990200 -410.53937 -410.53937 0.0001422487 0.0014764071 -0.0025200979 0.0014704369 -410.53937 0 990300 -410.53937 -410.53937 2.2130271e-08 4.370644e-08 3.0951874e-08 -8.2675025e-09 -410.53937 0 990307 -410.53937 -410.53937 -3.7438943e-08 -2.7713397e-07 3.3239666e-07 -1.6757953e-07 -410.53937 0 Loop time of 0.588372 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 = -410.53918547 -410.539366476 -410.539366476 Force two-norm initial, final = 0.352671 5.23671e-09 Force max component initial, final = 0.242737 1.15285e-09 Final line search alpha, max atom move = 1 1.15285e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50361 | 0.50361 | 0.50361 | 0.0 | 85.59 Neigh | 0.0065055 | 0.0065055 | 0.0065055 | 0.0 | 1.11 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 3.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.13 Other | | 0.05873 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 990307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990307 -410.5301 -410.5301 38.578144 -325.29738 312.60645 128.42535 -410.5301 0 990400 -410.53027 -410.53027 0.14484853 -0.051066963 0.34377067 0.14184187 -410.53027 0 990500 -410.53027 -410.53027 -0.18140328 -0.26860364 -0.1086303 -0.16697591 -410.53027 0 990600 -410.53027 -410.53027 3.3007085e-05 0.00046520182 -0.00034121805 -2.4962517e-05 -410.53027 0 990700 -410.53027 -410.53027 -2.284798e-07 -4.5343505e-06 6.3366293e-06 -2.4877182e-06 -410.53027 0 990787 -410.53027 -410.53027 -4.1798883e-11 8.5246676e-10 1.968613e-09 -2.9464764e-09 -410.53027 0 Loop time of 0.377299 on 1 procs for 480 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 = -410.530099998 -410.530269344 -410.530269344 Force two-norm initial, final = 0.403049 7.30331e-12 Force max component initial, final = 0.278154 2.51937e-12 Final line search alpha, max atom move = 1 2.51937e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32345 | 0.32345 | 0.32345 | 0.0 | 85.73 Neigh | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.73 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 3.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.03835 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 990787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990787 -410.50163 -410.50163 88.563751 -359.12296 320.06384 304.75038 -410.50163 0 990800 -410.50214 -410.50214 -4.3601118 18.920328 32.125582 -64.126245 -410.50214 0 990900 -410.50221 -410.50221 0.73367973 1.3987953 0.29667598 0.50556786 -410.50221 0 991000 -410.50221 -410.50221 0.30023463 0.35110783 0.28513494 0.26446111 -410.50221 0 991100 -410.50221 -410.50221 -0.0012407281 -0.017179956 0.0021627117 0.01129506 -410.50221 0 991200 -410.50221 -410.50221 1.6142279e-05 -4.1242912e-06 3.6898818e-05 1.5652311e-05 -410.50221 0 991300 -410.50221 -410.50221 5.607571e-10 4.9362983e-09 -7.3949944e-09 4.1409674e-09 -410.50221 0 991337 -410.50221 -410.50221 -3.1588094e-10 1.3594473e-09 -2.6444873e-09 3.3739713e-10 -410.50221 0 Loop time of 0.444066 on 1 procs for 550 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 = -410.501625872 -410.502214576 -410.502214576 Force two-norm initial, final = 0.495975 7.78263e-12 Force max component initial, final = 0.307086 2.26091e-12 Final line search alpha, max atom move = 1 2.26091e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37799 | 0.37799 | 0.37799 | 0.0 | 85.12 Neigh | 0.01164 | 0.01164 | 0.01164 | 0.0 | 2.62 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 3.12 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.03998 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 28 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 : 991337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991337 -410.46085 -410.46085 119.66342 -361.96738 307.91955 413.03807 -410.46085 0 991400 -410.46185 -410.46185 -16.404267 -18.540134 -4.1384797 -26.534186 -410.46185 0 991500 -410.46186 -410.46186 0.77918598 1.1904094 0.22643139 0.92071721 -410.46186 0 991600 -410.46186 -410.46186 6.0651643e-05 -0.0018762544 -0.00073240803 0.0027906173 -410.46186 0 991700 -410.46186 -410.46186 7.4161821e-07 3.0641444e-05 3.0525751e-05 -5.894234e-05 -410.46186 0 991800 -410.46186 -410.46186 2.6935681e-08 7.2656179e-08 -2.7922753e-08 3.6073616e-08 -410.46186 0 991879 -410.46186 -410.46186 9.8148293e-10 1.3020417e-08 -7.4605311e-09 -2.6154366e-09 -410.46186 0 Loop time of 0.434832 on 1 procs for 542 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 = -410.460845822 -410.461855655 -410.461855655 Force two-norm initial, final = 0.553884 1.52619e-11 Force max component initial, final = 0.353211 1.11389e-11 Final line search alpha, max atom move = 1 1.11389e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.365 | 0.365 | 0.365 | 0.0 | 83.94 Neigh | 0.012413 | 0.012413 | 0.012413 | 0.0 | 2.85 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.04264 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 991879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991879 -410.41465 -410.41465 142.04334 -322.27926 280.03906 468.37021 -410.41465 0 991900 -410.41577 -410.41577 -22.043923 -16.220158 -22.195844 -27.715767 -410.41577 0 992000 -410.41587 -410.41587 -0.36726607 -0.23276058 -0.36290144 -0.5061362 -410.41587 0 992100 -410.41587 -410.41587 -0.0012882571 -0.033008962 -0.02360414 0.052748331 -410.41587 0 992200 -410.41587 -410.41587 -5.8591494e-06 -0.00057703804 0.00082494947 -0.00026548887 -410.41587 0 992300 -410.41587 -410.41587 1.3536961e-06 -5.4929596e-06 1.715222e-05 -7.5981717e-06 -410.41587 0 992388 -410.41587 -410.41587 -7.7616549e-09 -7.8062682e-09 -7.8194432e-09 -7.6592534e-09 -410.41587 0 Loop time of 0.396752 on 1 procs for 509 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 = -410.414650449 -410.415874832 -410.415874832 Force two-norm initial, final = 0.561224 1.22148e-11 Force max component initial, final = 0.400561 6.68697e-12 Final line search alpha, max atom move = 1 6.68697e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33255 | 0.33255 | 0.33255 | 0.0 | 83.82 Neigh | 0.012192 | 0.012192 | 0.012192 | 0.0 | 3.07 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.27 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03845 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 992388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992388 -410.36897 -410.36897 163.80336 -232.39296 241.52341 482.27963 -410.36897 0 992400 -410.36999 -410.36999 7.1196033 -3.9837223 3.5701896 21.772343 -410.36999 0 992500 -410.37017 -410.37017 6.8165897 5.1662097 13.011153 2.2724063 -410.37017 0 992600 -410.37017 -410.37017 1.4200183 0.59759523 0.75259413 2.9098656 -410.37017 0 992700 -410.37017 -410.37017 0.81325676 1.3636556 1.2660759 -0.18996119 -410.37017 0 992800 -410.37017 -410.37017 -0.006816432 -0.076539242 0.073597587 -0.017507641 -410.37017 0 992900 -410.37017 -410.37017 -0.001047165 0.0012540648 -0.0034502678 -0.00094529188 -410.37017 0 992922 -410.37017 -410.37017 -0.00041146566 0.00017364181 -0.00031022461 -0.0010978142 -410.37017 0 Loop time of 0.419238 on 1 procs for 534 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 = -410.368967957 -410.370174027 -410.370174027 Force two-norm initial, final = 0.522789 1.10978e-06 Force max component initial, final = 0.412498 9.38884e-07 Final line search alpha, max atom move = 1 9.38884e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34581 | 0.34581 | 0.34581 | 0.0 | 82.49 Neigh | 0.017589 | 0.017589 | 0.017589 | 0.0 | 4.20 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 3.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.13 Other | | 0.04125 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 992922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992922 -410.32838 -410.32838 182.90364 -106.23011 197.07865 457.86239 -410.32838 0 993000 -410.32937 -410.32937 16.598975 12.050802 25.295591 12.450532 -410.32937 0 993100 -410.32938 -410.32938 1.9832866 2.0373342 4.0118689 -0.099343323 -410.32938 0 993200 -410.32938 -410.32938 1.2897816 1.8900045 -0.25997904 2.2393192 -410.32938 0 993300 -410.32938 -410.32938 -0.16865248 0.042148424 -0.29026495 -0.2578409 -410.32938 0 993400 -410.32938 -410.32938 0.00052541575 -0.0029905178 -0.0049004645 0.0094672295 -410.32938 0 993415 -410.32938 -410.32938 -0.0079816619 -0.010230433 -0.0058590724 -0.0078554797 -410.32938 0 Loop time of 0.421879 on 1 procs for 493 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 = -410.328376651 -410.32938248 -410.32938248 Force two-norm initial, final = 0.455282 1.32999e-05 Force max component initial, final = 0.391661 8.75333e-06 Final line search alpha, max atom move = 1 8.75333e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33502 | 0.33502 | 0.33502 | 0.0 | 79.41 Neigh | 0.03128 | 0.03128 | 0.03128 | 0.0 | 7.41 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 3.52 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.0401 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 993415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993415 -410.2961 -410.2961 184.93376 13.092316 148.52155 393.18742 -410.2961 0 993500 -410.29678 -410.29678 10.62126 17.843998 2.7454935 11.274287 -410.29678 0 993600 -410.29679 -410.29679 -0.14024504 -0.10401829 0.71625259 -1.0329694 -410.29679 0 993700 -410.29679 -410.29679 -0.18660042 -0.23084221 -0.1019204 -0.22703866 -410.29679 0 993800 -410.29679 -410.29679 0.02082253 -0.0014730788 0.02801571 0.03592496 -410.29679 0 993900 -410.29679 -410.29679 0.00049748622 0.00044436576 0.00049774232 0.00055035058 -410.29679 0 994000 -410.29679 -410.29679 3.3932114e-06 2.7266929e-05 2.3151388e-06 -1.9402433e-05 -410.29679 0 994100 -410.29679 -410.29679 3.6905909e-08 -1.0786898e-06 5.4433067e-07 6.4507687e-07 -410.29679 0 994141 -410.29679 -410.29679 -4.3120125e-08 -4.5093027e-08 -5.9669934e-08 -2.4597415e-08 -410.29679 0 Loop time of 0.569899 on 1 procs for 726 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 = -410.296099003 -410.296789357 -410.296789357 Force two-norm initial, final = 0.375238 9.62151e-11 Force max component initial, final = 0.336383 5.10562e-11 Final line search alpha, max atom move = 1 5.10562e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47383 | 0.47383 | 0.47383 | 0.0 | 83.14 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.69 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 3.32 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.12 Other | | 0.05529 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 994141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994141 -410.27429 -410.27429 152.17465 72.830546 94.468762 289.22464 -410.27429 0 994200 -410.27463 -410.27463 -9.0820267 19.565252 -8.2716063 -38.539726 -410.27463 0 994300 -410.27463 -410.27463 -0.73990776 0.018238334 -1.6862014 -0.55176016 -410.27463 0 994400 -410.27463 -410.27463 0.0075851568 0.011045828 0.0065217332 0.0051879091 -410.27463 0 994500 -410.27463 -410.27463 -0.0001570989 -0.00032845706 3.3105441e-05 -0.00017594508 -410.27463 0 994600 -410.27463 -410.27463 6.2298515e-08 -4.5849813e-08 2.7206828e-07 -3.9322921e-08 -410.27463 0 994672 -410.27463 -410.27463 2.0407358e-09 3.8885462e-09 1.4021723e-09 8.3148875e-10 -410.27463 0 Loop time of 0.403161 on 1 procs for 531 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 = -410.274292769 -410.274634161 -410.274634161 Force two-norm initial, final = 0.277291 4.88253e-12 Force max component initial, final = 0.247474 3.3275e-12 Final line search alpha, max atom move = 1 3.3275e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34054 | 0.34054 | 0.34054 | 0.0 | 84.47 Neigh | 0.011246 | 0.011246 | 0.011246 | 0.0 | 2.79 Comm | 0.013056 | 0.013056 | 0.013056 | 0.0 | 3.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.03772 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 994672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994672 -410.26417 -410.26417 81.352564 54.30183 33.991692 155.76417 -410.26417 0 994700 -410.26424 -410.26424 -3.3766838 -4.0303701 -2.3798334 -3.7198478 -410.26424 0 994800 -410.26425 -410.26425 0.13169997 0.47207956 -0.10256614 0.025586484 -410.26425 0 994900 -410.26425 -410.26425 0.19096698 -0.37004385 0.66753679 0.275408 -410.26425 0 995000 -410.26425 -410.26425 0.16173013 0.33230938 0.12734568 0.025535325 -410.26425 0 995100 -410.26425 -410.26425 0.0049304005 -0.021114866 -0.049430449 0.085336516 -410.26425 0 995200 -410.26425 -410.26425 0.0021343968 0.0024576306 0.0020790665 0.0018664932 -410.26425 0 995300 -410.26425 -410.26425 2.1332723e-06 -1.4026605e-06 -6.3969483e-07 8.4421724e-06 -410.26425 0 995400 -410.26425 -410.26425 9.4196838e-08 -2.5947655e-07 4.1813159e-07 1.2393547e-07 -410.26425 0 995428 -410.26425 -410.26425 8.4738199e-09 -3.3617485e-08 -8.2445604e-09 6.7283505e-08 -410.26425 0 Loop time of 0.5899 on 1 procs for 756 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 = -410.264167581 -410.264247189 -410.264247189 Force two-norm initial, final = 0.147524 1.50711e-10 Force max component initial, final = 0.133294 5.75776e-11 Final line search alpha, max atom move = 1 5.75776e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50018 | 0.50018 | 0.50018 | 0.0 | 84.79 Neigh | 0.01048 | 0.01048 | 0.01048 | 0.0 | 1.78 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 3.29 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.05899 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 995428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995428 -410.26588 -410.26588 -8.4878156 -5.1468394 -28.747767 8.4311601 -410.26588 0 995500 -410.2659 -410.2659 0.53209352 -0.087044687 0.59798239 1.0853428 -410.2659 0 995600 -410.2659 -410.2659 0.76783801 0.040537612 0.96204995 1.3009265 -410.2659 0 995700 -410.2659 -410.2659 0.13934251 0.25489056 0.1715611 -0.008424139 -410.2659 0 995800 -410.2659 -410.2659 -6.21611e-05 -0.01651001 -0.013780116 0.030103642 -410.2659 0 995900 -410.2659 -410.2659 -2.3471372e-05 -3.0618866e-05 -1.7125599e-05 -2.266965e-05 -410.2659 0 996000 -410.2659 -410.2659 7.1285449e-09 1.0781806e-07 5.677944e-07 -6.5422683e-07 -410.2659 0 996088 -410.2659 -410.2659 -1.4367442e-08 -2.6343057e-08 -1.3854135e-08 -2.9051341e-09 -410.2659 0 Loop time of 0.502273 on 1 procs for 660 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 = -410.265875011 -410.265896505 -410.265896505 Force two-norm initial, final = 0.0342842 2.81025e-11 Force max component initial, final = 0.0246022 2.25442e-11 Final line search alpha, max atom move = 1 2.25442e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4326 | 0.4326 | 0.4326 | 0.0 | 86.13 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.43 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.13 Other | | 0.05069 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 996088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996088 -410.27862 -410.27862 -86.595345 -37.006281 -86.449214 -136.33054 -410.27862 0 996100 -410.27878 -410.27878 2.1507677 2.8772605 4.6764116 -1.1013691 -410.27878 0 996200 -410.2788 -410.2788 -1.4223095 -2.6110863 1.0421106 -2.6979528 -410.2788 0 996300 -410.2788 -410.2788 -0.51292896 0.20459778 -0.74099373 -1.0023909 -410.2788 0 996400 -410.2788 -410.2788 -0.071744254 -0.070126372 -0.1521319 0.007025511 -410.2788 0 996500 -410.2788 -410.2788 -0.0035463162 -0.0061674592 -0.0051353216 0.00066383206 -410.2788 0 996600 -410.2788 -410.2788 -9.1986476e-06 -0.00010095093 -0.00016190286 0.00023525784 -410.2788 0 996700 -410.2788 -410.2788 -4.8916102e-06 -1.8882376e-06 -3.1520018e-06 -9.6345913e-06 -410.2788 0 996800 -410.2788 -410.2788 5.2999907e-08 2.5396351e-08 1.0749479e-07 2.6108577e-08 -410.2788 0 996809 -410.2788 -410.2788 -5.3194856e-09 -5.4490672e-09 -1.5179544e-09 -8.9914352e-09 -410.2788 0 Loop time of 0.534987 on 1 procs for 721 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 = -410.278616345 -410.278804273 -410.278804273 Force two-norm initial, final = 0.154327 1.77041e-11 Force max component initial, final = 0.11667 7.69459e-12 Final line search alpha, max atom move = 1 7.69459e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45603 | 0.45603 | 0.45603 | 0.0 | 85.24 Neigh | 0.0082932 | 0.0082932 | 0.0082932 | 0.0 | 1.55 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 3.23 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Other | | 0.05254 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 996809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996809 -410.30104 -410.30104 -135.14941 -0.96502186 -136.30703 -268.17619 -410.30104 0 996900 -410.30154 -410.30154 4.6808908 7.7068195 5.1353288 1.2005242 -410.30154 0 997000 -410.30155 -410.30155 0.85294939 3.5880459 -1.5600165 0.53081872 -410.30155 0 997100 -410.30155 -410.30155 0.42268623 0.74982729 0.10581679 0.41241461 -410.30155 0 997200 -410.30155 -410.30155 -0.0057481248 -0.0098807017 0.001606779 -0.0089704517 -410.30155 0 997300 -410.30155 -410.30155 -0.0020661911 -0.0021897074 -0.0025969029 -0.0014119629 -410.30155 0 997400 -410.30155 -410.30155 -7.5440768e-06 -2.6739023e-05 -7.625485e-08 4.1830476e-06 -410.30155 0 997500 -410.30155 -410.30155 -5.7287562e-08 4.2885358e-07 2.0968088e-07 -8.1039714e-07 -410.30155 0 997600 -410.30155 -410.30155 5.2799189e-09 3.8542569e-08 -1.2294674e-08 -1.0408138e-08 -410.30155 0 997632 -410.30155 -410.30155 3.989053e-10 -1.2500001e-09 -1.9864669e-09 4.433183e-09 -410.30155 0 Loop time of 0.635826 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 = -410.301042703 -410.301547724 -410.301547724 Force two-norm initial, final = 0.274272 6.09034e-12 Force max component initial, final = 0.229487 3.79361e-12 Final line search alpha, max atom move = 1 3.79361e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5329 | 0.5329 | 0.5329 | 0.0 | 83.81 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 2.83 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.31 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06295 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 997632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997632 -410.33156 -410.33156 -159.51362 85.381809 -181.16615 -382.75653 -410.33156 0 997700 -410.33242 -410.33242 -9.7290908 11.969046 -19.443154 -21.713165 -410.33242 0 997800 -410.33245 -410.33245 3.2973971 1.702173 11.802117 -3.6120986 -410.33245 0 997900 -410.33245 -410.33245 0.64624779 1.716886 -0.091640978 0.31349836 -410.33245 0 998000 -410.33245 -410.33245 1.5838804 1.8325747 1.1245072 1.7945593 -410.33245 0 998100 -410.33245 -410.33245 0.016022043 0.028495605 0.014742446 0.004828077 -410.33245 0 998200 -410.33245 -410.33245 0.0013813239 0.0036887979 -0.0043028811 0.0047580551 -410.33245 0 998300 -410.33245 -410.33245 -1.4528058e-06 -2.4694211e-05 8.9477179e-06 1.1388076e-05 -410.33245 0 998400 -410.33245 -410.33245 1.8184027e-08 1.1223233e-08 3.3605455e-08 9.7233939e-09 -410.33245 0 998444 -410.33245 -410.33245 6.370585e-09 -6.1370035e-09 1.639967e-08 8.8490886e-09 -410.33245 0 Loop time of 0.634923 on 1 procs for 812 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 = -410.331562026 -410.332450073 -410.332450073 Force two-norm initial, final = 0.388559 1.71464e-11 Force max component initial, final = 0.327501 1.4031e-11 Final line search alpha, max atom move = 1 1.4031e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51654 | 0.51654 | 0.51654 | 0.0 | 81.35 Neigh | 0.033542 | 0.033542 | 0.033542 | 0.0 | 5.28 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 3.43 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.13 Other | | 0.06211 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 88 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 : 998444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998444 -410.36811 -410.36811 -172.25698 177.21039 -223.90346 -470.07786 -410.36811 0 998500 -410.36928 -410.36928 56.784022 68.767319 29.161202 72.423546 -410.36928 0 998600 -410.36935 -410.36935 1.5304044 8.4904837 1.9200759 -5.8193464 -410.36935 0 998700 -410.36935 -410.36935 0.77435742 0.79308287 1.0672333 0.4627561 -410.36935 0 998800 -410.36935 -410.36935 0.00068161793 0.018458635 -0.016638777 0.00022499523 -410.36935 0 998900 -410.36935 -410.36935 -9.9688609e-05 -9.0817919e-05 -0.00022066018 1.2412268e-05 -410.36935 0 999000 -410.36935 -410.36935 -3.3939507e-08 -4.9632816e-07 2.7266268e-07 1.2184695e-07 -410.36935 0 999096 -410.36935 -410.36935 1.8257026e-08 2.4352667e-08 1.265819e-08 1.7760223e-08 -410.36935 0 Loop time of 0.532935 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 = -410.36811324 -410.369354533 -410.369354533 Force two-norm initial, final = 0.489806 3.01628e-11 Force max component initial, final = 0.402163 2.08275e-11 Final line search alpha, max atom move = 1 2.08275e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 79.72 Neigh | 0.03784 | 0.03784 | 0.03784 | 0.0 | 7.10 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 3.49 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.05091 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 86 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 : 999096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999096 -410.40746 -410.40746 -173.88801 248.71085 -263.04914 -507.32573 -410.40746 0 999100 -410.40787 -410.40787 -585.69427 -765.07531 -223.39447 -768.61302 -410.40787 0 999200 -410.40885 -410.40885 -6.8611938 -7.1450217 3.3265748 -16.765134 -410.40885 0 999300 -410.40886 -410.40886 -2.8251337 -4.2398448 -4.8872464 0.65169016 -410.40886 0 999400 -410.40886 -410.40886 -1.6758461 -2.9414034 -0.8342751 -1.2518597 -410.40886 0 999500 -410.40886 -410.40886 0.029351687 0.048935464 0.14539955 -0.10627995 -410.40886 0 999600 -410.40886 -410.40886 0.0066144999 -0.0118014 0.028311036 0.0033338644 -410.40886 0 999700 -410.40886 -410.40886 0.0010599429 0.00095704283 -0.00402051 0.0062432959 -410.40886 0 999800 -410.40886 -410.40886 2.6238611e-05 0.0021059629 -0.00038415812 -0.001643089 -410.40886 0 999895 -410.40886 -410.40886 -7.7436741e-09 -2.4211431e-09 -2.4124782e-09 -1.8397401e-08 -410.40886 0 Loop time of 0.617894 on 1 procs for 799 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 = -410.407457909 -410.408860139 -410.408860139 Force two-norm initial, final = 0.551239 2.15811e-11 Force max component initial, final = 0.433964 1.57389e-11 Final line search alpha, max atom move = 1 1.57389e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50789 | 0.50789 | 0.50789 | 0.0 | 82.20 Neigh | 0.028697 | 0.028697 | 0.028697 | 0.0 | 4.64 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 3.40 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.13 Other | | 0.05941 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 999895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999895 -410.44452 -410.44452 -154.36061 297.49873 -293.55471 -467.02585 -410.44452 0 999900 -410.44529 -410.44529 -140.48523 56.931466 -12.841115 -465.54605 -410.44529 0 1000000 -410.44572 -410.44572 -2.3390461 -3.0661624 -1.0479644 -2.9030115 -410.44572 0 1000100 -410.44572 -410.44572 0.39894417 0.041233176 1.0858802 0.069719128 -410.44572 0 1000200 -410.44572 -410.44572 0.00062701095 0.0027865584 -0.0035617053 0.0026561797 -410.44572 0 1000300 -410.44572 -410.44572 2.8202919e-06 4.0807797e-06 3.7791623e-06 6.0093365e-07 -410.44572 0 1000379 -410.44572 -410.44572 -1.8793448e-08 -1.9440914e-08 -1.893084e-08 -1.8008589e-08 -410.44572 0 Loop time of 0.381922 on 1 procs for 484 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 = -410.444520056 -410.4457245 -410.4457245 Force two-norm initial, final = 0.550893 3.16982e-11 Force max component initial, final = 0.399429 1.66198e-11 Final line search alpha, max atom move = 1 1.66198e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31083 | 0.31083 | 0.31083 | 0.0 | 81.39 Neigh | 0.020113 | 0.020113 | 0.020113 | 0.0 | 5.27 Comm | 0.013207 | 0.013207 | 0.013207 | 0.0 | 3.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.03719 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1000379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000379 -410.47233 -410.47233 -104.28019 328.04628 -309.71621 -331.17063 -410.47233 0 1000400 -410.47294 -410.47294 -7.9963077 -14.830799 -2.2561415 -6.9019825 -410.47294 0 1000500 -410.47301 -410.47301 -1.6020669 -2.5909735 -1.3202211 -0.89500612 -410.47301 0 1000600 -410.47301 -410.47301 -1.9247159 -0.23246357 -2.042839 -3.4988453 -410.47301 0 1000700 -410.47301 -410.47301 -0.25525186 -0.20093902 0.2912721 -0.85608865 -410.47301 0 1000800 -410.47301 -410.47301 0.13824261 0.36733555 -0.15605108 0.20344337 -410.47301 0 1000900 -410.47301 -410.47301 0.00342931 0.0038695841 0.0039136797 0.0025046663 -410.47301 0 1001000 -410.47301 -410.47301 0.00074923591 0.00096382033 0.00085372244 0.00043016496 -410.47301 0 1001100 -410.47301 -410.47301 2.9328841e-07 3.5481229e-05 -1.5819308e-05 -1.8782056e-05 -410.47301 0 1001200 -410.47301 -410.47301 5.5987844e-10 1.2890054e-08 -2.4379157e-08 1.3168738e-08 -410.47301 0 1001257 -410.47301 -410.47301 -2.5183296e-08 -3.1093827e-08 -2.5447383e-08 -1.9008677e-08 -410.47301 0 Loop time of 0.705111 on 1 procs for 878 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 = -410.472334519 -410.473007445 -410.473007445 Force two-norm initial, final = 0.487383 3.85683e-11 Force max component initial, final = 0.283198 2.65787e-11 Final line search alpha, max atom move = 1 2.65787e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59067 | 0.59067 | 0.59067 | 0.0 | 83.77 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 2.52 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 3.36 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.07194 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1001257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001257 -410.48311 -410.48311 -24.117279 336.0546 -307.14198 -101.26445 -410.48311 0 1001300 -410.48327 -410.48327 -2.4708532 -10.018816 -6.6864278 9.2926842 -410.48327 0 1001400 -410.48328 -410.48328 1.7717793 1.1153967 1.1794727 3.0204685 -410.48328 0 1001500 -410.48328 -410.48328 -0.49716576 -2.1517709 0.18822018 0.47205341 -410.48328 0 1001600 -410.48328 -410.48328 -0.15358365 -0.47580314 0.66476295 -0.64971077 -410.48328 0 1001700 -410.48328 -410.48328 0.093474328 -0.11010559 0.42356971 -0.033041135 -410.48328 0 1001800 -410.48328 -410.48328 0.059493218 0.039635809 0.083355789 0.055488056 -410.48328 0 1001900 -410.48328 -410.48328 -0.017392399 -0.0086423036 -0.014904343 -0.028630551 -410.48328 0 1002000 -410.48328 -410.48328 -4.9809403e-05 -6.3667042e-05 -2.6928113e-05 -5.8833054e-05 -410.48328 0 1002100 -410.48328 -410.48328 -2.6983361e-08 1.1336325e-07 5.0526024e-07 -6.9957357e-07 -410.48328 0 1002191 -410.48328 -410.48328 -1.1923519e-08 -8.7225234e-09 -1.2273644e-08 -1.4774391e-08 -410.48328 0 Loop time of 0.69398 on 1 procs for 934 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 = -410.483110211 -410.483281748 -410.483281748 Force two-norm initial, final = 0.400527 1.85961e-11 Force max component initial, final = 0.287348 1.26335e-11 Final line search alpha, max atom move = 1 1.26335e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59314 | 0.59314 | 0.59314 | 0.0 | 85.47 Neigh | 0.0091577 | 0.0091577 | 0.0091577 | 0.0 | 1.32 Comm | 0.022322 | 0.022322 | 0.022322 | 0.0 | 3.22 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.13 Other | | 0.06829 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1002191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002191 -410.47037 -410.47037 77.285065 315.22062 -283.2594 199.89397 -410.47037 0 1002200 -410.47061 -410.47061 -28.76798 -28.898439 -33.461466 -23.944035 -410.47061 0 1002300 -410.47066 -410.47066 -0.64072663 -4.1643173 0.021418352 2.2207191 -410.47066 0 1002400 -410.47066 -410.47066 -0.65204119 -0.34553104 -0.83812361 -0.77246892 -410.47066 0 1002500 -410.47066 -410.47066 -1.1947617 -1.2372239 0.409729 -2.7567903 -410.47066 0 1002600 -410.47066 -410.47066 0.15731021 0.16231761 0.16608233 0.14353068 -410.47066 0 1002700 -410.47066 -410.47066 0.034341624 -0.010614678 0.06831067 0.04532888 -410.47066 0 1002800 -410.47066 -410.47066 0.0010935226 -0.00240879 -5.6115251e-05 0.005745473 -410.47066 0 1002900 -410.47066 -410.47066 -4.5492747e-06 4.3990263e-05 1.6341955e-05 -7.3980042e-05 -410.47066 0 1003000 -410.47066 -410.47066 5.9143191e-08 -2.5675835e-07 3.3738532e-07 9.6802597e-08 -410.47066 0 1003004 -410.47066 -410.47066 2.2873488e-07 2.9193114e-07 2.2272005e-07 1.7155343e-07 -410.47066 0 Loop time of 0.641653 on 1 procs for 813 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 = -410.470374481 -410.470660927 -410.470660927 Force two-norm initial, final = 0.404643 3.66343e-10 Force max component initial, final = 0.269527 2.49574e-10 Final line search alpha, max atom move = 1 2.49574e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54472 | 0.54472 | 0.54472 | 0.0 | 84.89 Neigh | 0.0080521 | 0.0080521 | 0.0080521 | 0.0 | 1.25 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 3.30 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.13 Other | | 0.0667 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1003004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003004 -410.43136 -410.43136 185.23412 265.68102 -238.37462 528.39595 -410.43136 0 1003100 -410.43277 -410.43277 -0.49473179 2.9739916 -0.86583648 -3.5923505 -410.43277 0 1003200 -410.43277 -410.43277 -0.28399605 -0.45207295 -2.7896717 2.3897565 -410.43277 0 1003300 -410.43277 -410.43277 -0.15732896 -0.20038691 1.0068412 -1.2784412 -410.43277 0 1003400 -410.43277 -410.43277 -0.11735538 0.091597596 -0.0067418045 -0.43692192 -410.43277 0 1003500 -410.43277 -410.43277 -0.023713998 -0.00416014 -0.075610208 0.0086283532 -410.43277 0 1003600 -410.43277 -410.43277 0.018168269 0.021828551 0.011561349 0.021114906 -410.43277 0 1003700 -410.43277 -410.43277 -7.0040892e-05 0.00017944023 0.00037442367 -0.00076398658 -410.43277 0 1003800 -410.43277 -410.43277 -2.356355e-06 2.5676547e-06 -6.9380928e-06 -2.6986269e-06 -410.43277 0 1003898 -410.43277 -410.43277 3.4494632e-11 -2.2364189e-09 3.790012e-09 -1.4501092e-09 -410.43277 0 Loop time of 0.690135 on 1 procs for 894 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 = -410.431361666 -410.432774382 -410.432774382 Force two-norm initial, final = 0.56422 4.39568e-12 Force max component initial, final = 0.45183 3.24206e-12 Final line search alpha, max atom move = 1 3.24206e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57059 | 0.57059 | 0.57059 | 0.0 | 82.68 Neigh | 0.02687 | 0.02687 | 0.02687 | 0.0 | 3.89 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.41 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.12 Other | | 0.0682 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1003898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003898 -410.36811 -410.36811 279.2196 191.25825 -179.99206 826.39262 -410.36811 0 1003900 -410.36835 -410.36835 19.843018 72.515361 98.119109 -111.10542 -410.36835 0 1004000 -410.37141 -410.37141 -78.401194 -42.089275 -52.162602 -140.95171 -410.37141 0 1004100 -410.37143 -410.37143 -1.1591533 -0.26891042 -1.5867212 -1.6218282 -410.37143 0 1004200 -410.37143 -410.37143 -0.15363536 0.1269084 -0.4134805 -0.17433397 -410.37143 0 1004300 -410.37143 -410.37143 -0.049235392 -0.070274027 -0.03687685 -0.0405553 -410.37143 0 1004400 -410.37143 -410.37143 -0.0025262747 -0.034722187 0.044091012 -0.016947649 -410.37143 0 1004500 -410.37143 -410.37143 -0.00057408256 0.0045165549 -0.0036513426 -0.00258746 -410.37143 0 1004600 -410.37143 -410.37143 -0.00038811229 -0.00059010012 0.00033461258 -0.00090884933 -410.37143 0 1004700 -410.37143 -410.37143 -1.3608516e-07 2.8225343e-06 -3.0144631e-06 -2.1632659e-07 -410.37143 0 1004800 -410.37143 -410.37143 -2.6809355e-09 -3.3369717e-09 -1.8450196e-10 -4.5213327e-09 -410.37143 0 1004807 -410.37143 -410.37143 2.0529524e-09 3.3921824e-08 -1.1932689e-08 -1.5830278e-08 -410.37143 0 Loop time of 0.703549 on 1 procs for 909 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 = -410.368111963 -410.371432335 -410.371432335 Force two-norm initial, final = 0.77689 3.40968e-11 Force max component initial, final = 0.706752 2.90176e-11 Final line search alpha, max atom move = 1 2.90176e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5853 | 0.5853 | 0.5853 | 0.0 | 83.19 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 3.52 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 3.36 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.12 Other | | 0.06879 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 59 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 : 1004807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004807 -410.28628 -410.28628 344.11091 102.0073 -118.37767 1048.7031 -410.28628 0 1004900 -410.29153 -410.29153 25.267746 10.111555 -2.2125798 67.904262 -410.29153 0 1005000 -410.29156 -410.29156 -0.91043165 -0.93059691 -3.477735 1.677037 -410.29156 0 1005100 -410.29156 -410.29156 -0.58508145 -0.38049975 -0.26917835 -1.1055663 -410.29156 0 1005200 -410.29156 -410.29156 0.00067014575 -0.0046796823 0.0036488362 0.0030412834 -410.29156 0 1005300 -410.29156 -410.29156 0.00020783169 0.00017497652 0.00024233862 0.00020617993 -410.29156 0 1005400 -410.29156 -410.29156 1.420417e-06 1.1748131e-05 -5.1985205e-06 -2.2883591e-06 -410.29156 0 1005500 -410.29156 -410.29156 1.1992199e-09 -1.4978023e-08 -1.8997675e-08 3.7573357e-08 -410.29156 0 1005570 -410.29156 -410.29156 -1.0837389e-08 -4.1931342e-08 4.3461916e-09 5.0729833e-09 -410.29156 0 Loop time of 0.70614 on 1 procs for 763 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 = -410.286281857 -410.291558267 -410.291558267 Force two-norm initial, final = 0.95563 3.98909e-11 Force max component initial, final = 0.897078 3.58825e-11 Final line search alpha, max atom move = 1 3.58825e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58629 | 0.58629 | 0.58629 | 0.0 | 83.03 Neigh | 0.031959 | 0.031959 | 0.031959 | 0.0 | 4.53 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 3.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.11 Other | | 0.06539 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1005570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005570 -410.19278 -410.19278 380.21507 14.892454 -61.973656 1187.7264 -410.19278 0 1005600 -410.19916 -410.19916 11.76337 36.528357 62.609418 -63.847664 -410.19916 0 1005700 -410.19947 -410.19947 -0.65584823 -3.339875 3.0376344 -1.665304 -410.19947 0 1005800 -410.19947 -410.19947 0.82689891 -1.2747593 -0.89781002 4.6532661 -410.19947 0 1005900 -410.19947 -410.19947 0.091845094 0.18052853 -0.024077746 0.1190845 -410.19947 0 1006000 -410.19947 -410.19947 5.8563773e-05 -0.00073688642 0.0011615809 -0.00024900318 -410.19947 0 1006100 -410.19947 -410.19947 -3.2928844e-05 -4.7506675e-05 -1.8899094e-05 -3.2380763e-05 -410.19947 0 1006200 -410.19947 -410.19947 -3.2848021e-08 5.7348713e-07 1.6048046e-07 -8.3251166e-07 -410.19947 0 1006300 -410.19947 -410.19947 4.4609218e-09 5.9279807e-09 1.9861263e-09 5.4686585e-09 -410.19947 0 1006303 -410.19947 -410.19947 -1.0734983e-08 9.8400211e-09 -2.7512505e-08 -1.4532465e-08 -410.19947 0 Loop time of 0.562507 on 1 procs for 733 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 = -410.192783002 -410.199469324 -410.199469324 Force two-norm initial, final = 1.0752 2.81724e-11 Force max component initial, final = 1.01627 2.35487e-11 Final line search alpha, max atom move = 1 2.35487e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4559 | 0.4559 | 0.4559 | 0.0 | 81.05 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 5.72 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 3.48 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.05403 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1006303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006303 -410.09434 -410.09434 397.24686 -54.141803 -18.064484 1263.9469 -410.09434 0 1006400 -410.10166 -410.10166 31.437484 0.13678508 30.377648 63.798018 -410.10166 0 1006500 -410.10172 -410.10172 -2.8381406 -3.9326592 -0.073820046 -4.5079425 -410.10172 0 1006600 -410.10173 -410.10173 -0.90687316 0.49357817 -2.1029152 -1.1112825 -410.10173 0 1006700 -410.10173 -410.10173 0.0079995931 -0.013962652 -0.003231551 0.041192982 -410.10173 0 1006800 -410.10173 -410.10173 0.0051495415 0.0067674249 -0.014893789 0.023574988 -410.10173 0 1006900 -410.10173 -410.10173 0.0020270397 -0.014098361 -0.032425466 0.052604946 -410.10173 0 1007000 -410.10173 -410.10173 0.0022941051 0.0051937364 -0.021542037 0.023230616 -410.10173 0 1007100 -410.10173 -410.10173 3.5759694e-08 -1.0485849e-06 1.1602666e-06 -4.402605e-09 -410.10173 0 1007195 -410.10173 -410.10173 -8.6294131e-09 -1.2237018e-08 -7.4217267e-09 -6.2294946e-09 -410.10173 0 Loop time of 0.700971 on 1 procs for 892 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 = -410.094335351 -410.101725744 -410.101725744 Force two-norm initial, final = 1.14396 2.43809e-11 Force max component initial, final = 1.08181 1.04792e-11 Final line search alpha, max atom move = 1 1.04792e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56594 | 0.56594 | 0.56594 | 0.0 | 80.74 Neigh | 0.042543 | 0.042543 | 0.042543 | 0.0 | 6.07 Comm | 0.024393 | 0.024393 | 0.024393 | 0.0 | 3.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.13 Other | | 0.06706 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 104 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 : 1007195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007195 -409.99702 -409.99702 398.89043 -101.46875 6.9391819 1291.2008 -409.99702 0 1007200 -410.00247 -410.00247 -308.07636 -160.15638 -310.6038 -453.46891 -410.00247 0 1007300 -410.00442 -410.00442 3.3640246 2.2283388 3.3232399 4.5404951 -410.00442 0 1007400 -410.00444 -410.00444 0.95450427 2.1774956 1.1417252 -0.45570802 -410.00444 0 1007500 -410.00444 -410.00444 -0.43131779 -0.61296674 -1.0654652 0.38447856 -410.00444 0 1007600 -410.00444 -410.00444 -0.0068786746 -0.0038427516 -0.024376042 0.0075827696 -410.00444 0 1007700 -410.00444 -410.00444 -0.0003537308 -0.00054118599 -0.0013636216 0.00084361514 -410.00444 0 1007799 -410.00444 -410.00444 0.00030890346 -0.00048871534 0.0020745745 -0.00065914876 -410.00444 0 Loop time of 0.466182 on 1 procs for 604 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 = -409.997020987 -410.004437277 -410.004437277 Force two-norm initial, final = 1.16867 1.92712e-06 Force max component initial, final = 1.10549 1.77671e-06 Final line search alpha, max atom move = 1 1.77671e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37392 | 0.37392 | 0.37392 | 0.0 | 80.21 Neigh | 0.031368 | 0.031368 | 0.031368 | 0.0 | 6.73 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 3.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.13 Other | | 0.04404 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1007799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007799 -409.90575 -409.90575 382.09837 -131.75206 14.101208 1263.946 -409.90575 0 1007800 -409.90612 -409.90612 -406.08898 -538.0109 -467.37192 -212.88412 -409.90612 0 1007900 -409.91256 -409.91256 -1.4853577 -2.1137136 0.1499396 -2.4922991 -409.91256 0 1008000 -409.91257 -409.91257 -0.69721257 -0.22494062 -0.76571819 -1.1009789 -409.91257 0 1008100 -409.91257 -409.91257 -0.99819625 -0.77483801 -1.6597692 -0.55998151 -409.91257 0 1008200 -409.91257 -409.91257 0.36600387 1.4800231 0.017751847 -0.39976329 -409.91257 0 1008300 -409.91257 -409.91257 0.70804465 0.79946353 0.50988126 0.81478917 -409.91257 0 1008400 -409.91257 -409.91257 -0.64292499 -0.62111042 -0.65450838 -0.65315618 -409.91257 0 1008500 -409.91257 -409.91257 -0.12055109 -0.031342489 -0.050975446 -0.27933533 -409.91257 0 1008600 -409.91257 -409.91257 0.0026705058 0.0040833403 0.0020562663 0.0018719109 -409.91257 0 1008700 -409.91257 -409.91257 -1.2318737e-05 -2.1381762e-06 5.1187138e-06 -3.9936748e-05 -409.91257 0 1008800 -409.91257 -409.91257 -1.2435141e-06 -2.3592809e-06 1.4884019e-06 -2.8596634e-06 -409.91257 0 1008879 -409.91257 -409.91257 1.883259e-08 1.6990567e-08 2.2053856e-08 1.7453346e-08 -409.91257 0 Loop time of 0.789464 on 1 procs for 1080 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 = -409.90575264 -409.912568034 -409.912568034 Force two-norm initial, final = 1.14353 3.48972e-11 Force max component initial, final = 1.0825 1.88935e-11 Final line search alpha, max atom move = 1 1.88935e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66235 | 0.66235 | 0.66235 | 0.0 | 83.90 Neigh | 0.023365 | 0.023365 | 0.023365 | 0.0 | 2.96 Comm | 0.026229 | 0.026229 | 0.026229 | 0.0 | 3.32 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.13 Other | | 0.07631 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1008879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008879 -409.93224 -409.93224 -97.110509 -34.48824 53.047309 -309.8906 -409.93224 0 1008900 -409.93256 -409.93256 9.6077001 4.3771292 18.844342 5.6016288 -409.93256 0 1009000 -409.9326 -409.9326 -1.9476713 -4.2643733 -0.85560454 -0.72303601 -409.9326 0 1009100 -409.9326 -409.9326 -1.2387806 0.12092996 -2.9654508 -0.8718211 -409.9326 0 1009200 -409.9326 -409.9326 -0.28886815 -0.34591152 0.045639262 -0.56633219 -409.9326 0 1009300 -409.9326 -409.9326 -0.18593755 -0.11889348 -0.35773385 -0.081185333 -409.9326 0 1009400 -409.9326 -409.9326 0.00010746853 0.00053685748 0.0001322772 -0.0003467291 -409.9326 0 1009500 -409.9326 -409.9326 1.2633772e-06 -2.1674624e-06 1.1692806e-06 4.7883134e-06 -409.9326 0 1009600 -409.9326 -409.9326 -3.0268467e-07 -4.2854665e-07 -2.1966289e-07 -2.5984448e-07 -409.9326 0 1009700 -409.9326 -409.9326 2.9798148e-09 -2.5674814e-08 3.7007485e-08 -2.3932261e-09 -409.9326 0 1009727 -409.9326 -409.9326 9.474306e-09 -3.8210281e-09 1.8349268e-08 1.3894679e-08 -409.9326 0 Loop time of 0.654931 on 1 procs for 848 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 = -409.932241509 -409.932598437 -409.932598437 Force two-norm initial, final = 0.280149 2.35094e-11 Force max component initial, final = 0.265492 1.57182e-11 Final line search alpha, max atom move = 1 1.57182e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5458 | 0.5458 | 0.5458 | 0.0 | 83.34 Neigh | 0.021378 | 0.021378 | 0.021378 | 0.0 | 3.26 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 3.35 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.06479 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1009727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009727 -409.8441 -409.8441 335.95523 -160.91926 11.887557 1156.8974 -409.8441 0 1009800 -409.84963 -409.84963 -6.0671119 23.276658 -22.032238 -19.445756 -409.84963 0 1009900 -409.84968 -409.84968 0.90685484 1.051233 0.70110874 0.9682228 -409.84968 0 1010000 -409.84968 -409.84968 0.027441277 0.070009985 0.0093282992 0.0029855457 -409.84968 0 1010100 -409.84968 -409.84968 -0.009287394 -0.0071557364 -0.011137685 -0.0095687602 -409.84968 0 1010200 -409.84968 -409.84968 3.2037909e-07 1.8624676e-05 -7.7660119e-06 -9.8975266e-06 -409.84968 0 1010300 -409.84968 -409.84968 3.1283413e-08 1.543382e-07 -2.7975301e-07 2.1926505e-07 -409.84968 0 1010348 -409.84968 -409.84968 -9.9500799e-09 -1.4508314e-08 -1.5788691e-08 4.4676526e-10 -409.84968 0 Loop time of 0.484488 on 1 procs for 621 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 = -409.844104198 -409.84967975 -409.84967975 Force two-norm initial, final = 1.04888 2.93411e-11 Force max component initial, final = 0.991061 1.35291e-11 Final line search alpha, max atom move = 1 1.35291e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39586 | 0.39586 | 0.39586 | 0.0 | 81.71 Neigh | 0.025069 | 0.025069 | 0.025069 | 0.0 | 5.17 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 3.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.04631 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1010348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010348 -409.77307 -409.77307 303.71277 -144.98085 15.651743 1040.4674 -409.77307 0 1010400 -409.77737 -409.77737 5.6340823 -4.5868639 -28.532072 50.021183 -409.77737 0 1010500 -409.77749 -409.77749 -8.5597563 -7.181322 -11.417573 -7.0803737 -409.77749 0 1010600 -409.77749 -409.77749 0.63013392 -0.78106743 0.9278782 1.743591 -409.77749 0 1010700 -409.77749 -409.77749 0.067246326 0.12511878 0.19697143 -0.12035124 -409.77749 0 1010800 -409.77749 -409.77749 -0.035389496 -0.038754617 -0.065473495 -0.0019403753 -409.77749 0 1010814 -409.77749 -409.77749 0.014833394 0.01760412 0.015616048 0.011280013 -409.77749 0 Loop time of 0.374351 on 1 procs for 466 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 = -409.773074591 -409.777492671 -409.777492671 Force two-norm initial, final = 0.941974 2.84175e-05 Force max component initial, final = 0.891588 1.50917e-05 Final line search alpha, max atom move = 1 1.50917e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29542 | 0.29542 | 0.29542 | 0.0 | 78.91 Neigh | 0.030571 | 0.030571 | 0.030571 | 0.0 | 8.17 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.53 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03463 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1010814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010814 -409.71397 -409.71397 259.31466 -122.15035 13.364205 886.73012 -409.71397 0 1010900 -409.71714 -409.71714 6.5128748 8.061509 0.27003569 11.20708 -409.71714 0 1011000 -409.71715 -409.71715 1.3074792 4.7798588 -0.58847837 -0.26894289 -409.71715 0 1011100 -409.71715 -409.71715 0.71541842 1.6448441 0.58974533 -0.088334119 -409.71715 0 1011200 -409.71715 -409.71715 -0.063048774 0.17874659 -0.48310154 0.11520863 -409.71715 0 1011300 -409.71715 -409.71715 0.017398288 0.016840303 0.016074912 0.01927965 -409.71715 0 1011400 -409.71715 -409.71715 -0.0023319121 -0.0023138087 -0.0022181207 -0.002463807 -409.71715 0 1011500 -409.71715 -409.71715 0.0023668515 0.0048239545 0.0077891014 -0.0055125014 -409.71715 0 1011600 -409.71715 -409.71715 4.6729005e-08 -2.4340565e-07 3.1076259e-07 7.2830084e-08 -409.71715 0 1011700 -409.71715 -409.71715 6.3059367e-09 4.1547757e-08 1.4876123e-08 -3.7506069e-08 -409.71715 0 1011771 -409.71715 -409.71715 -6.4442791e-09 -8.7843951e-09 -3.3281837e-09 -7.2202586e-09 -409.71715 0 Loop time of 0.734032 on 1 procs for 957 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 = -409.713972664 -409.717153179 -409.717153179 Force two-norm initial, final = 0.802033 1.0346e-11 Force max component initial, final = 0.76006 7.53225e-12 Final line search alpha, max atom move = 1 7.53225e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61075 | 0.61075 | 0.61075 | 0.0 | 83.21 Neigh | 0.027827 | 0.027827 | 0.027827 | 0.0 | 3.79 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 3.31 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.07008 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1011771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011771 -409.66651 -409.66651 209.8599 -90.830808 5.6375281 714.77298 -409.66651 0 1011800 -409.66841 -409.66841 2.3693473 24.571597 -65.383525 47.919969 -409.66841 0 1011900 -409.66857 -409.66857 3.3503039 7.6673793 1.2518786 1.1316538 -409.66857 0 1012000 -409.66857 -409.66857 1.4614704 2.1178538 1.393162 0.87339531 -409.66857 0 1012100 -409.66858 -409.66858 0.12499557 0.12044728 -0.0038600166 0.25839943 -409.66858 0 1012157 -409.66858 -409.66858 -0.086962581 -0.069301904 -0.10737047 -0.084215365 -409.66858 0 Loop time of 0.310691 on 1 procs for 386 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 = -409.666508331 -409.668575327 -409.668575327 Force two-norm initial, final = 0.645504 0.000136095 Force max component initial, final = 0.612815 9.20722e-05 Final line search alpha, max atom move = 1 9.20722e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25373 | 0.25373 | 0.25373 | 0.0 | 81.67 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 5.75 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 3.33 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.11 Other | | 0.02833 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 48 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 : 1012157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012157 -409.63029 -409.63029 162.82499 -48.875534 -1.0569222 538.40741 -409.63029 0 1012200 -409.63144 -409.63144 48.3171 63.013947 47.87807 34.059283 -409.63144 0 1012300 -409.63147 -409.63147 0.01346592 -0.15406388 1.0079183 -0.81345671 -409.63147 0 1012400 -409.63147 -409.63147 -3.1715217 -4.148471 -2.6198169 -2.7462773 -409.63147 0 1012500 -409.63147 -409.63147 -0.080924479 0.041580686 0.2663917 -0.55074583 -409.63147 0 1012600 -409.63147 -409.63147 -0.054500229 -0.087836767 -0.088881986 0.013218065 -409.63147 0 1012605 -409.63147 -409.63147 -0.00051366314 -0.0028266561 0.0049846922 -0.0036990255 -409.63147 0 Loop time of 0.355593 on 1 procs for 448 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 = -409.630288304 -409.631471937 -409.631471937 Force two-norm initial, final = 0.484599 1.70802e-05 Force max component initial, final = 0.461698 4.27518e-06 Final line search alpha, max atom move = 1 4.27518e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29284 | 0.29284 | 0.29284 | 0.0 | 82.35 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 4.52 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 3.35 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03427 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1012605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012605 -409.60561 -409.60561 114.93166 -11.989333 -3.9095239 360.69382 -409.60561 0 1012700 -409.60614 -409.60614 1.8271361 2.1322641 -0.80446148 4.1536056 -409.60614 0 1012800 -409.60615 -409.60615 -1.4925377 -0.10425626 -2.2109562 -2.1624006 -409.60615 0 1012900 -409.60615 -409.60615 -0.23153539 -0.10554741 -0.40987723 -0.17918152 -409.60615 0 1013000 -409.60615 -409.60615 -0.0063590642 -0.020144306 -0.0010229834 0.0020900973 -409.60615 0 1013100 -409.60615 -409.60615 -0.00076679058 -0.0022314467 -0.00072358683 0.00065466173 -409.60615 0 1013200 -409.60615 -409.60615 -0.00015074189 -0.00012870648 -0.00026050484 -6.3014336e-05 -409.60615 0 1013300 -409.60615 -409.60615 -1.5378098e-06 2.8131698e-06 -2.741967e-06 -4.6846322e-06 -409.60615 0 1013400 -409.60615 -409.60615 3.1174915e-09 -7.4038352e-09 -4.7064703e-09 2.146278e-08 -409.60615 0 1013419 -409.60615 -409.60615 1.3245878e-08 1.2539373e-08 1.6501199e-08 1.0697064e-08 -409.60615 0 Loop time of 0.653961 on 1 procs for 814 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 = -409.605606569 -409.606148147 -409.606148147 Force two-norm initial, final = 0.323807 2.22798e-11 Force max component initial, final = 0.309351 1.41541e-11 Final line search alpha, max atom move = 1 1.41541e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54816 | 0.54816 | 0.54816 | 0.0 | 83.82 Neigh | 0.018239 | 0.018239 | 0.018239 | 0.0 | 2.79 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 3.31 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.0649 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1013419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013419 -409.59337 -409.59337 61.062303 7.6011788 -6.1767624 181.76249 -409.59337 0 1013500 -409.59351 -409.59351 -1.1678248 -0.51376232 -2.7082162 -0.28149601 -409.59351 0 1013600 -409.59351 -409.59351 -0.66973157 1.2561555 -1.046509 -2.2188412 -409.59351 0 1013700 -409.59351 -409.59351 -1.3749104 -1.3417186 -2.3685566 -0.41445592 -409.59351 0 1013800 -409.59352 -409.59352 -0.048186933 -0.025720311 -0.001248894 -0.1175916 -409.59352 0 1013844 -409.59352 -409.59352 -0.0082577364 -0.042999876 0.011187128 0.0070395382 -409.59352 0 Loop time of 0.32048 on 1 procs for 425 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 = -409.593370948 -409.593515127 -409.593515127 Force two-norm initial, final = 0.163553 7.24844e-05 Force max component initial, final = 0.155907 3.68851e-05 Final line search alpha, max atom move = 1 3.68851e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2716 | 0.2716 | 0.2716 | 0.0 | 84.75 Neigh | 0.0074034 | 0.0074034 | 0.0074034 | 0.0 | 2.31 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 3.28 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.12 Other | | 0.0305 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1013844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013844 -409.59431 -409.59431 3.6096699 15.866517 -9.6259548 4.5884474 -409.59431 0 1013900 -409.59432 -409.59432 0.1686837 0.12070101 1.1817451 -0.796395 -409.59432 0 1014000 -409.59432 -409.59432 -0.22979175 -0.68327253 -0.28446384 0.27836113 -409.59432 0 1014100 -409.59432 -409.59432 -0.0005100162 -0.00067246843 -0.00063335774 -0.00022422244 -409.59432 0 1014200 -409.59432 -409.59432 5.7185452e-06 5.3462137e-06 5.9107369e-06 5.8986848e-06 -409.59432 0 1014300 -409.59432 -409.59432 -7.093026e-10 -3.6763967e-09 -7.0561798e-09 8.6046687e-09 -409.59432 0 1014348 -409.59432 -409.59432 4.0982885e-09 2.8520621e-09 6.2921419e-09 3.1506615e-09 -409.59432 0 Loop time of 0.391921 on 1 procs for 504 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 = -409.594313627 -409.594323189 -409.594323189 Force two-norm initial, final = 0.0208743 9.66437e-12 Force max component initial, final = 0.0136103 5.39746e-12 Final line search alpha, max atom move = 1 5.39746e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33809 | 0.33809 | 0.33809 | 0.0 | 86.26 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.18 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 3.23 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.13 Other | | 0.03988 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1014348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014348 -409.6082 -409.6082 -53.45164 20.434753 -12.132523 -168.65715 -409.6082 0 1014400 -409.60833 -409.60833 -7.1346305 -4.1329761 -9.828942 -7.4419733 -409.60833 0 1014500 -409.60834 -409.60834 0.29479203 1.9464487 -0.078421996 -0.98365061 -409.60834 0 1014600 -409.60834 -409.60834 0.019205624 0.85541325 -1.1722994 0.37450302 -409.60834 0 1014700 -409.60834 -409.60834 -0.056018883 -0.039858888 -0.10550093 -0.022696835 -409.60834 0 1014800 -409.60834 -409.60834 0.010965198 0.01552157 0.011540846 0.0058331795 -409.60834 0 1014900 -409.60834 -409.60834 1.1385341e-05 0.00087642987 -0.00058080168 -0.00026147217 -409.60834 0 1014954 -409.60834 -409.60834 1.092763e-05 1.5809599e-05 8.2978746e-06 8.6754148e-06 -409.60834 0 Loop time of 0.475483 on 1 procs for 606 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 = -409.608197803 -409.608338082 -409.608338082 Force two-norm initial, final = 0.153989 1.86124e-08 Force max component initial, final = 0.144674 1.35606e-08 Final line search alpha, max atom move = 1 1.35606e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4007 | 0.4007 | 0.4007 | 0.0 | 84.27 Neigh | 0.011958 | 0.011958 | 0.011958 | 0.0 | 2.51 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 3.24 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.12 Other | | 0.04676 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1014954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014954 -409.63393 -409.63393 -106.4494 31.417841 -11.975741 -338.79029 -409.63393 0 1015000 -409.63444 -409.63444 10.117279 -1.7695815 7.9792129 24.142205 -409.63444 0 1015100 -409.63446 -409.63446 0.58183647 1.4082528 -0.97293298 1.3101896 -409.63446 0 1015200 -409.63446 -409.63446 0.92068117 0.45954126 0.61589662 1.6866056 -409.63446 0 1015300 -409.63446 -409.63446 0.17241815 0.07710888 0.57423794 -0.13409237 -409.63446 0 1015400 -409.63446 -409.63446 0.03215343 0.0062716509 0.066739419 0.023449219 -409.63446 0 1015500 -409.63446 -409.63446 -8.0839789e-05 -0.00069565578 -0.001218806 0.0016719424 -409.63446 0 1015519 -409.63446 -409.63446 -0.0025499711 -0.0024497801 -0.0020282515 -0.0031718816 -409.63446 0 Loop time of 0.430738 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 = -409.633933601 -409.634455672 -409.634455672 Force two-norm initial, final = 0.306256 3.85581e-06 Force max component initial, final = 0.2906 2.72077e-06 Final line search alpha, max atom move = 1 2.72077e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36008 | 0.36008 | 0.36008 | 0.0 | 83.60 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 3.42 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 3.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.12 Other | | 0.04112 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1015519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015519 -409.67058 -409.67058 -154.8181 57.817034 -11.876268 -510.39506 -409.67058 0 1015600 -409.67171 -409.67171 -10.914305 -20.110053 -18.684275 6.0514123 -409.67171 0 1015700 -409.67173 -409.67173 0.72234136 1.2747863 0.13997514 0.7522626 -409.67173 0 1015800 -409.67173 -409.67173 0.10982161 0.23080744 0.32436081 -0.22570341 -409.67173 0 1015900 -409.67173 -409.67173 0.00022944108 -0.020719765 0.009024028 0.01238406 -409.67173 0 1015972 -409.67173 -409.67173 8.3686354e-06 5.9563942e-06 -7.2044054e-06 2.6353917e-05 -409.67173 0 Loop time of 0.371048 on 1 procs for 453 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 = -409.67057599 -409.671726414 -409.671726414 Force two-norm initial, final = 0.460659 3.16155e-07 Force max component initial, final = 0.43775 1.00697e-07 Final line search alpha, max atom move = 1 1.00697e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29634 | 0.29634 | 0.29634 | 0.0 | 79.87 Neigh | 0.027363 | 0.027363 | 0.027363 | 0.0 | 7.37 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 3.44 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03407 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1015972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015972 -409.71816 -409.71816 -206.1924 86.26844 -15.825888 -689.01977 -409.71816 0 1016000 -409.72007 -409.72007 -15.082292 -8.941154 -11.378401 -24.927321 -409.72007 0 1016100 -409.72021 -409.72021 -4.9320144 -4.057859 -7.629169 -3.1090151 -409.72021 0 1016200 -409.72021 -409.72021 -2.9813737 -1.3368092 -3.1696551 -4.4376567 -409.72021 0 1016300 -409.72021 -409.72021 -0.55242367 -2.1337818 0.17138235 0.30512839 -409.72021 0 1016400 -409.72021 -409.72021 -0.029217772 -0.047481235 -0.013860231 -0.026311849 -409.72021 0 1016500 -409.72021 -409.72021 -0.00028113864 0.001174261 0.0016259407 -0.0036436176 -409.72021 0 1016600 -409.72021 -409.72021 -8.7005992e-06 8.8725593e-06 -9.2728409e-05 5.7754052e-05 -409.72021 0 1016700 -409.72021 -409.72021 -3.9265909e-05 -3.171273e-05 -4.6559751e-05 -3.9525247e-05 -409.72021 0 1016782 -409.72021 -409.72021 6.0473426e-09 -3.3972416e-08 -2.8322341e-08 8.0436785e-08 -409.72021 0 Loop time of 0.657329 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 = -409.718155998 -409.720214433 -409.720214433 Force two-norm initial, final = 0.620978 8.0888e-11 Force max component initial, final = 0.590862 6.8983e-11 Final line search alpha, max atom move = 1 6.8983e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5417 | 0.5417 | 0.5417 | 0.0 | 82.41 Neigh | 0.029117 | 0.029117 | 0.029117 | 0.0 | 4.43 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 3.34 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06366 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1016782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016782 -409.77763 -409.77763 -262.60083 101.8287 -22.656727 -866.97447 -409.77763 0 1016800 -409.7805 -409.7805 -18.42269 -1.6960703 -44.05176 -9.5202383 -409.7805 0 1016900 -409.78087 -409.78087 2.9582882 5.8437896 2.7404474 0.29062756 -409.78087 0 1017000 -409.78088 -409.78088 0.29901066 -0.39683446 0.75686225 0.5370042 -409.78088 0 1017100 -409.78088 -409.78088 0.59665021 -0.18261695 0.43635404 1.5362135 -409.78088 0 1017200 -409.78088 -409.78088 -0.40332678 -0.37672285 -0.43338513 -0.39987237 -409.78088 0 1017300 -409.78088 -409.78088 -5.7121681e-05 0.0014127287 -0.00078954365 -0.00079455012 -409.78088 0 1017400 -409.78088 -409.78088 -4.1450398e-05 -4.0726657e-05 -2.187739e-05 -6.1747148e-05 -409.78088 0 1017500 -409.78088 -409.78088 -1.4706819e-07 -4.2304852e-07 9.1832347e-08 -1.0998839e-07 -409.78088 0 1017598 -409.78088 -409.78088 -2.6250027e-09 -4.6877563e-09 -4.030383e-09 8.43131e-10 -409.78088 0 Loop time of 0.666893 on 1 procs for 816 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 = -409.777633993 -409.780876488 -409.780876488 Force two-norm initial, final = 0.779422 9.34738e-12 Force max component initial, final = 0.743312 4.01758e-12 Final line search alpha, max atom move = 1 4.01758e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55699 | 0.55699 | 0.55699 | 0.0 | 83.52 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 3.16 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 3.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.06609 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1017598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017598 -409.84992 -409.84992 -312.01151 110.62934 -26.250923 -1020.4129 -409.84992 0 1017600 -409.85023 -409.85023 -90.307787 -149.25881 -154.28416 32.619606 -409.85023 0 1017700 -409.85444 -409.85444 -5.9198495 -28.368579 -1.3317015 11.940732 -409.85444 0 1017800 -409.85446 -409.85446 -0.30122234 -0.1069866 -0.063388219 -0.73329221 -409.85446 0 1017900 -409.85446 -409.85446 -0.13716767 0.084856301 -0.22719487 -0.26916445 -409.85446 0 1018000 -409.85446 -409.85446 8.5143785e-06 0.0044020586 -0.00018374679 -0.0041927687 -409.85446 0 1018100 -409.85446 -409.85446 9.7901631e-10 7.9832947e-09 4.9449341e-08 -5.4495587e-08 -409.85446 0 1018200 -409.85446 -409.85446 -4.2193492e-09 3.6863025e-09 -1.3094794e-08 -3.2495564e-09 -409.85446 0 1018220 -409.85446 -409.85446 -1.0147289e-08 2.3049264e-08 -1.460995e-08 -3.8881181e-08 -409.85446 0 Loop time of 0.53738 on 1 procs for 622 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 = -409.849915934 -409.854456318 -409.854456318 Force two-norm initial, final = 0.916287 4.10928e-11 Force max component initial, final = 0.874634 3.33309e-11 Final line search alpha, max atom move = 1 3.33309e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43442 | 0.43442 | 0.43442 | 0.0 | 80.84 Neigh | 0.032304 | 0.032304 | 0.032304 | 0.0 | 6.01 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 3.39 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.05171 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1018220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018220 -409.93453 -409.93453 -343.63725 119.53476 -23.708735 -1126.7378 -409.93453 0 1018300 -409.94015 -409.94015 -24.717251 -3.5569632 -42.6228 -27.971989 -409.94015 0 1018400 -409.94022 -409.94022 1.6036886 0.19785359 2.4180354 2.1951769 -409.94022 0 1018500 -409.94022 -409.94022 -0.50019944 0.78953141 -0.97430272 -1.315827 -409.94022 0 1018600 -409.94022 -409.94022 0.17744354 0.9673592 0.00092776752 -0.43595634 -409.94022 0 1018700 -409.94022 -409.94022 2.9935483e-05 -0.0026381539 -0.001602935 0.0043308954 -409.94022 0 1018800 -409.94022 -409.94022 3.433098e-05 4.5049731e-05 0.00017641255 -0.00011846934 -409.94022 0 1018900 -409.94022 -409.94022 -2.8446339e-07 -2.3334846e-07 -8.8746636e-07 2.6742466e-07 -409.94022 0 1019000 -409.94022 -409.94022 1.1343473e-09 9.3295641e-09 -5.1617226e-09 -7.6479971e-10 -409.94022 0 1019034 -409.94022 -409.94022 -1.0633969e-08 -1.5699875e-08 -1.5735048e-08 -4.6698449e-10 -409.94022 0 Loop time of 0.679988 on 1 procs for 814 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 = -409.934531815 -409.94021985 -409.94021985 Force two-norm initial, final = 1.01268 2.61611e-11 Force max component initial, final = 0.96547 1.34787e-11 Final line search alpha, max atom move = 1 1.34787e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54616 | 0.54616 | 0.54616 | 0.0 | 80.32 Neigh | 0.045247 | 0.045247 | 0.045247 | 0.0 | 6.65 Comm | 0.023369 | 0.023369 | 0.023369 | 0.0 | 3.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.06422 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 108 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 : 1019034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019034 -410.02913 -410.02913 -361.53345 116.03825 -19.761733 -1180.8769 -410.02913 0 1019100 -410.03555 -410.03555 -27.847665 -80.115442 -32.204964 28.777412 -410.03555 0 1019200 -410.03564 -410.03564 -0.6367299 -0.59119826 -0.30995508 -1.0090364 -410.03564 0 1019300 -410.03564 -410.03564 0.29706562 0.55432016 -0.12050031 0.457377 -410.03564 0 1019400 -410.03564 -410.03564 0.0050217905 0.07489225 0.11477145 -0.17459833 -410.03564 0 1019500 -410.03564 -410.03564 -0.0019542509 -0.0035011144 0.002847834 -0.0052094724 -410.03564 0 1019559 -410.03564 -410.03564 0.0002584093 0.00057190156 3.8929521e-05 0.00016439681 -410.03564 0 Loop time of 0.436454 on 1 procs for 525 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 = -410.029130967 -410.035639478 -410.035639478 Force two-norm initial, final = 1.06297 5.14603e-07 Force max component initial, final = 1.01153 4.89617e-07 Final line search alpha, max atom move = 1 4.89617e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3528 | 0.3528 | 0.3528 | 0.0 | 80.83 Neigh | 0.027364 | 0.027364 | 0.027364 | 0.0 | 6.27 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.43 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04072 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1019559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019559 -410.12986 -410.12986 -371.0866 87.487349 -14.884571 -1185.8626 -410.12986 0 1019600 -410.13646 -410.13646 -2.546563 53.202446 -88.90656 28.064424 -410.13646 0 1019700 -410.13673 -410.13673 -9.5249369 -15.006296 -3.1083327 -10.460182 -410.13673 0 1019800 -410.13674 -410.13674 -0.25097162 5.8047233 -5.1864063 -1.371232 -410.13674 0 1019900 -410.13674 -410.13674 -1.1588986 1.3257852 -3.503617 -1.2988641 -410.13674 0 1020000 -410.13674 -410.13674 -0.14022004 -0.79283047 0.29602109 0.076149273 -410.13674 0 1020100 -410.13674 -410.13674 -0.048891677 -0.067529663 -0.037587702 -0.041557666 -410.13674 0 1020200 -410.13674 -410.13674 -0.19826267 -0.10425299 -0.17599916 -0.31453587 -410.13674 0 1020300 -410.13674 -410.13674 0.00061137235 0.028729134 -0.026353829 -0.0005411887 -410.13674 0 1020400 -410.13674 -410.13674 -7.9919904e-05 0.00048899204 -0.00060347883 -0.00012527292 -410.13674 0 1020500 -410.13674 -410.13674 -2.2147447e-06 4.8378482e-06 -7.8827738e-06 -3.5993085e-06 -410.13674 0 1020549 -410.13674 -410.13674 -1.8016305e-07 -1.6312586e-07 -9.2459176e-08 -2.8490412e-07 -410.13674 0 Loop time of 0.796533 on 1 procs for 990 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 = -410.129861067 -410.136742536 -410.136742536 Force two-norm initial, final = 1.06837 2.9522e-10 Force max component initial, final = 1.01546 2.44014e-10 Final line search alpha, max atom move = 1 2.44014e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 81.69 Neigh | 0.042971 | 0.042971 | 0.042971 | 0.0 | 5.39 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 3.39 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.12 Other | | 0.07467 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 109 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 : 1020549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020549 -410.2315 -410.2315 -364.21206 43.342599 0.99565242 -1136.9744 -410.2315 0 1020600 -410.2379 -410.2379 -39.543157 13.950678 -21.360343 -111.21981 -410.2379 0 1020700 -410.23812 -410.23812 -7.3897567 -9.4566197 -4.0291034 -8.6835471 -410.23812 0 1020800 -410.23812 -410.23812 1.884215 0.2998295 1.3408167 4.0119987 -410.23812 0 1020900 -410.23812 -410.23812 0.55357762 0.82244945 0.83744266 0.00084075727 -410.23812 0 1021000 -410.23812 -410.23812 -0.090693743 -0.28854722 0.3016866 -0.28522061 -410.23812 0 1021100 -410.23812 -410.23812 -0.0011525893 -0.016237966 0.0064303115 0.0063498869 -410.23812 0 1021200 -410.23812 -410.23812 0.0016631578 0.00092185117 0.0010741775 0.0029934448 -410.23812 0 1021300 -410.23812 -410.23812 5.6556443e-05 5.5142518e-05 5.3242915e-05 6.1283897e-05 -410.23812 0 1021373 -410.23812 -410.23812 -1.5914401e-09 1.6370843e-09 -7.5697825e-10 -5.6544263e-09 -410.23812 0 Loop time of 0.680901 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 = -410.231495842 -410.238121732 -410.238121732 Force two-norm initial, final = 1.02518 1.13783e-11 Force max component initial, final = 0.973273 4.84133e-12 Final line search alpha, max atom move = 1 4.84133e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55167 | 0.55167 | 0.55167 | 0.0 | 81.02 Neigh | 0.04067 | 0.04067 | 0.04067 | 0.0 | 5.97 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 3.40 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.12 Other | | 0.06437 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 96 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 : 1021373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021373 -410.32727 -410.32727 -333.19317 -7.9730507 34.977993 -1026.5845 -410.32727 0 1021400 -410.33255 -410.33255 22.808407 28.721642 29.77739 9.9261904 -410.33255 0 1021500 -410.33288 -410.33288 -7.2342734 -8.4746298 -4.3177106 -8.9104798 -410.33288 0 1021600 -410.33289 -410.33289 1.1282124 3.0392929 1.100687 -0.75534258 -410.33289 0 1021700 -410.33289 -410.33289 0.17449966 -0.43514196 0.78625331 0.17238763 -410.33289 0 1021800 -410.33289 -410.33289 -0.00088922786 0.018247704 -0.0079637277 -0.01295166 -410.33289 0 1021900 -410.33289 -410.33289 8.5997925e-05 1.4451754e-05 -5.819631e-06 0.00024936165 -410.33289 0 1022000 -410.33289 -410.33289 -2.4326955e-06 -2.2676189e-06 -2.0018636e-06 -3.0286042e-06 -410.33289 0 1022100 -410.33289 -410.33289 1.8573022e-08 -3.5126393e-08 -5.5458662e-08 1.4630412e-07 -410.33289 0 1022162 -410.33289 -410.33289 -1.2195164e-09 -2.8253123e-09 -3.2566334e-09 2.4233966e-09 -410.33289 0 Loop time of 0.63347 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 = -410.327269445 -410.332891849 -410.332891849 Force two-norm initial, final = 0.92762 4.76167e-12 Force max component initial, final = 0.878504 2.786e-12 Final line search alpha, max atom move = 1 2.786e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.521 | 0.521 | 0.521 | 0.0 | 82.25 Neigh | 0.029735 | 0.029735 | 0.029735 | 0.0 | 4.69 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 3.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.06078 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1022162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022162 -410.40936 -410.40936 -276.58323 -67.321392 85.289044 -847.71734 -410.40936 0 1022200 -410.41317 -410.41317 -71.90544 -46.186768 -72.679031 -96.85052 -410.41317 0 1022300 -410.41333 -410.41333 -2.2842314 -4.2438244 0.8636455 -3.4725152 -410.41333 0 1022400 -410.41333 -410.41333 -0.38649666 0.22299775 -0.83497779 -0.54750994 -410.41333 0 1022500 -410.41333 -410.41333 -0.058112311 -0.14899793 0.010420761 -0.035759763 -410.41333 0 1022600 -410.41333 -410.41333 0.0013148477 0.0014049836 0.0014923776 0.001047182 -410.41333 0 1022700 -410.41333 -410.41333 1.8077106e-07 -6.7082718e-07 1.9795905e-06 -7.6645017e-07 -410.41333 0 1022794 -410.41333 -410.41333 -3.9353519e-08 -2.9568968e-08 -4.4301929e-08 -4.418966e-08 -410.41333 0 Loop time of 0.514018 on 1 procs for 632 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 = -410.409359909 -410.41332815 -410.41332815 Force two-norm initial, final = 0.772738 7.02691e-11 Force max component initial, final = 0.725238 3.78893e-11 Final line search alpha, max atom move = 1 3.78893e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41896 | 0.41896 | 0.41896 | 0.0 | 81.51 Neigh | 0.028959 | 0.028959 | 0.028959 | 0.0 | 5.63 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 3.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04812 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1022794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022794 -410.47023 -410.47023 -196.82869 -133.88876 145.4516 -602.04891 -410.47023 0 1022800 -410.47174 -410.47174 106.96101 154.49263 62.510422 103.87999 -410.47174 0 1022900 -410.4723 -410.4723 -30.197322 -7.3206513 -44.700312 -38.571003 -410.4723 0 1023000 -410.47232 -410.47232 0.83598883 -0.34191728 0.4148393 2.4350445 -410.47232 0 1023100 -410.47232 -410.47232 0.23974623 0.43507499 0.58843962 -0.30427592 -410.47232 0 1023200 -410.47232 -410.47232 0.054304239 0.0124735 0.12971959 0.020719629 -410.47232 0 1023300 -410.47232 -410.47232 0.00022094216 -0.00080059721 0.00030782708 0.0011555966 -410.47232 0 1023400 -410.47232 -410.47232 2.2818979e-06 3.7213728e-06 1.137065e-05 -8.2463291e-06 -410.47232 0 1023480 -410.47232 -410.47232 1.6506741e-08 2.7283134e-08 1.7371772e-08 4.8653175e-09 -410.47232 0 Loop time of 0.575855 on 1 procs for 686 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 = -410.470231785 -410.472320611 -410.472320611 Force two-norm initial, final = 0.571963 4.6718e-11 Force max component initial, final = 0.51495 2.33324e-11 Final line search alpha, max atom move = 1 2.33324e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46806 | 0.46806 | 0.46806 | 0.0 | 81.28 Neigh | 0.033143 | 0.033143 | 0.033143 | 0.0 | 5.76 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 3.40 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05426 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 74 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 : 1023480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023480 -410.50466 -410.50466 -102.72567 -201.90771 206.13567 -312.40497 -410.50466 0 1023500 -410.50525 -410.50525 -9.6580401 -12.61553 -6.3767662 -9.9818239 -410.50525 0 1023600 -410.5053 -410.5053 -0.80604644 -1.0723276 -3.4109208 2.0651091 -410.5053 0 1023700 -410.5053 -410.5053 -0.13110214 -0.056928359 -0.18049924 -0.1558788 -410.5053 0 1023800 -410.5053 -410.5053 -0.70896092 0.14010647 -1.2188323 -1.0481569 -410.5053 0 1023900 -410.5053 -410.5053 -0.00057038874 -0.032961051 0.012565144 0.01868474 -410.5053 0 1024000 -410.5053 -410.5053 0.00043493332 0.00034358633 0.00044771665 0.00051349698 -410.5053 0 1024100 -410.5053 -410.5053 3.7594974e-07 -1.1953795e-06 -2.1767236e-06 4.4999523e-06 -410.5053 0 1024159 -410.5053 -410.5053 -3.2472485e-06 -3.0617048e-07 -5.7490393e-06 -3.6865359e-06 -410.5053 0 Loop time of 0.546156 on 1 procs for 679 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 = -410.504655909 -410.505298492 -410.505298492 Force two-norm initial, final = 0.377572 6.01236e-09 Force max component initial, final = 0.267168 4.91522e-09 Final line search alpha, max atom move = 1 4.91522e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45435 | 0.45435 | 0.45435 | 0.0 | 83.19 Neigh | 0.02048 | 0.02048 | 0.02048 | 0.0 | 3.75 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 3.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.12 Other | | 0.0526 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1024159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024159 -410.5116 -410.5116 -10.778206 -264.4554 256.13599 -24.015203 -410.5116 0 1024200 -410.51168 -410.51168 -1.7182752 2.1144237 6.6024437 -13.871693 -410.51168 0 1024300 -410.51168 -410.51168 0.97323826 1.2865252 -0.0028263644 1.6360159 -410.51168 0 1024400 -410.51168 -410.51168 0.21326711 0.065639866 -0.13476524 0.70892672 -410.51168 0 1024500 -410.51168 -410.51168 0.27873202 -0.24371559 0.28562142 0.79429023 -410.51168 0 1024600 -410.51168 -410.51168 0.059337325 -0.0053301989 0.068268126 0.11507405 -410.51168 0 1024656 -410.51168 -410.51168 0.023574036 3.6061233e-06 0.13072929 -0.060010784 -410.51168 0 Loop time of 0.388014 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 = -410.511595591 -410.511681563 -410.511681563 Force two-norm initial, final = 0.316581 0.000129931 Force max component initial, final = 0.226144 0.000111765 Final line search alpha, max atom move = 1 0.000111765 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32932 | 0.32932 | 0.32932 | 0.0 | 84.87 Neigh | 0.0073638 | 0.0073638 | 0.0073638 | 0.0 | 1.90 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.21 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.13 Other | | 0.03828 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1024656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024656 -410.49451 -410.49451 61.820049 -315.72376 286.30639 214.87752 -410.49451 0 1024700 -410.49481 -410.49481 4.6371775 -8.2547288 6.9202939 15.245967 -410.49481 0 1024800 -410.49482 -410.49482 0.0044752886 0.027440405 0.056134847 -0.070149386 -410.49482 0 1024900 -410.49482 -410.49482 0.039541458 0.043110858 0.029766424 0.045747093 -410.49482 0 1025000 -410.49482 -410.49482 0.0057804081 0.0060464821 0.013696004 -0.0024012619 -410.49482 0 1025100 -410.49482 -410.49482 -1.2767819e-08 2.8762885e-08 -3.4467217e-08 -3.2599126e-08 -410.49482 0 1025200 -410.49482 -410.49482 9.0314408e-08 1.6313647e-09 1.3101555e-07 1.3829631e-07 -410.49482 0 1025227 -410.49482 -410.49482 7.9107569e-09 9.8655162e-09 6.3788445e-09 7.4879099e-09 -410.49482 0 Loop time of 0.460802 on 1 procs for 571 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 = -410.494506388 -410.494817004 -410.494817004 Force two-norm initial, final = 0.413133 1.40069e-11 Force max component initial, final = 0.269983 8.43903e-12 Final line search alpha, max atom move = 1 8.43903e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39053 | 0.39053 | 0.39053 | 0.0 | 84.75 Neigh | 0.0083413 | 0.0083413 | 0.0083413 | 0.0 | 1.81 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.04633 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1025227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025227 -410.45971 -410.45971 109.36454 -346.7004 294.37707 380.41694 -410.45971 0 1025300 -410.46054 -410.46054 -0.64648011 -0.31459629 -0.34932447 -1.2755196 -410.46054 0 1025400 -410.46055 -410.46055 0.38288086 -0.5106791 0.78645073 0.87287096 -410.46055 0 1025500 -410.46055 -410.46055 0.73574587 0.36946842 1.0611447 0.7766245 -410.46055 0 1025600 -410.46055 -410.46055 -0.1290667 0.42146406 -0.32626971 -0.48239445 -410.46055 0 1025700 -410.46055 -410.46055 -0.23888109 -0.10097218 -0.15021707 -0.46545403 -410.46055 0 1025800 -410.46055 -410.46055 0.0088764951 0.0048062622 0.010401989 0.011421234 -410.46055 0 1025872 -410.46055 -410.46055 0.00035338699 -0.00067634042 0.0016456507 9.0850661e-05 -410.46055 0 Loop time of 0.507727 on 1 procs for 645 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 = -410.459709373 -410.460546941 -410.460546941 Force two-norm initial, final = 0.520196 4.52221e-06 Force max component initial, final = 0.325318 1.40711e-06 Final line search alpha, max atom move = 1 1.40711e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42765 | 0.42765 | 0.42765 | 0.0 | 84.23 Neigh | 0.013339 | 0.013339 | 0.013339 | 0.0 | 2.63 Comm | 0.016478 | 0.016478 | 0.016478 | 0.0 | 3.25 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04953 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1025872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025872 -410.41435 -410.41435 138.57947 -345.9977 283.51696 478.21914 -410.41435 0 1025900 -410.41556 -410.41556 74.696646 108.39535 21.821724 93.872866 -410.41556 0 1026000 -410.41562 -410.41562 -0.052249177 0.032892928 -0.20897255 0.019332092 -410.41562 0 1026100 -410.41562 -410.41562 0.0017321728 -0.0010036773 -0.011285186 0.017485382 -410.41562 0 1026200 -410.41562 -410.41562 0.0038277223 -0.00019012084 0.0023657033 0.0093075844 -410.41562 0 1026300 -410.41562 -410.41562 -4.9955625e-07 2.1390322e-06 -2.5602392e-06 -1.0774618e-06 -410.41562 0 1026342 -410.41562 -410.41562 -2.8593566e-07 -3.7323915e-07 -2.1574643e-07 -2.688214e-07 -410.41562 0 Loop time of 0.379265 on 1 procs for 470 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 = -410.414350066 -410.415615677 -410.415615677 Force two-norm initial, final = 0.579089 4.57859e-10 Force max component initial, final = 0.408985 3.19332e-10 Final line search alpha, max atom move = 1 3.19332e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31195 | 0.31195 | 0.31195 | 0.0 | 82.25 Neigh | 0.017749 | 0.017749 | 0.017749 | 0.0 | 4.68 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.33 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03638 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1026342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026342 -410.36515 -410.36515 160.1416 -301.96606 258.03576 524.35511 -410.36515 0 1026400 -410.36658 -410.36658 -15.543251 -35.339911 -21.532549 10.242707 -410.36658 0 1026500 -410.36659 -410.36659 -2.8779349 -2.7157749 -4.2471989 -1.6708309 -410.36659 0 1026600 -410.36659 -410.36659 -0.66490768 -0.96725023 0.19231296 -1.2197858 -410.36659 0 1026700 -410.36659 -410.36659 -0.19334263 -0.090793142 -0.18239053 -0.30684422 -410.36659 0 1026800 -410.36659 -410.36659 0.039832017 0.035404716 0.035846632 0.048244703 -410.36659 0 1026848 -410.36659 -410.36659 -0.00033355277 -0.0015790483 -0.000995874 0.001574264 -410.36659 0 Loop time of 0.385276 on 1 procs for 506 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 = -410.365154759 -410.366594513 -410.366594513 Force two-norm initial, final = 0.584613 3.54312e-06 Force max component initial, final = 0.448485 1.35108e-06 Final line search alpha, max atom move = 1 1.35108e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31084 | 0.31084 | 0.31084 | 0.0 | 80.68 Neigh | 0.026117 | 0.026117 | 0.026117 | 0.0 | 6.78 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.37 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.05 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.03472 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1026848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026848 -410.3178 -410.3178 180.15009 -210.78705 222.95183 528.28549 -410.3178 0 1026900 -410.31913 -410.31913 12.932281 25.191328 3.2886032 10.316913 -410.31913 0 1027000 -410.31916 -410.31916 1.878899 3.8078567 1.6197757 0.20906472 -410.31916 0 1027100 -410.31916 -410.31916 0.05203632 -0.068526771 0.1101375 0.11449823 -410.31916 0 1027200 -410.31916 -410.31916 0.0003297238 0.0020112266 0.00034842359 -0.0013704788 -410.31916 0 1027262 -410.31916 -410.31916 0.00015147781 7.9197277e-05 0.00023461386 0.00014062229 -410.31916 0 Loop time of 0.324478 on 1 procs for 414 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 = -410.317795184 -410.319159287 -410.319159287 Force two-norm initial, final = 0.544881 3.01765e-07 Force max component initial, final = 0.451898 2.00699e-07 Final line search alpha, max atom move = 1 2.00699e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2668 | 0.2668 | 0.2668 | 0.0 | 82.22 Neigh | 0.015611 | 0.015611 | 0.015611 | 0.0 | 4.81 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.35 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03069 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1027262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027262 -410.27658 -410.27658 194.45737 -90.945629 182.40622 491.91153 -410.27658 0 1027300 -410.27765 -410.27765 -15.081668 -17.868089 -10.952116 -16.424801 -410.27765 0 1027400 -410.27769 -410.27769 0.9839146 -1.9956421 1.1116161 3.8357697 -410.27769 0 1027500 -410.27769 -410.27769 0.67144996 0.69846324 0.33195026 0.98393637 -410.27769 0 1027600 -410.27769 -410.27769 0.30516937 -0.16065721 0.42047689 0.65568842 -410.27769 0 1027700 -410.27769 -410.27769 0.00064637668 -0.028494706 0.050533867 -0.020100031 -410.27769 0 1027800 -410.27769 -410.27769 -0.00010266002 5.9994125e-05 -7.3423762e-05 -0.00029455044 -410.27769 0 1027900 -410.27769 -410.27769 -1.6829112e-05 -0.00012653249 2.4770171e-05 5.1274979e-05 -410.27769 0 1028000 -410.27769 -410.27769 4.3003975e-10 7.6696595e-08 1.454953e-07 -2.2090178e-07 -410.27769 0 1028083 -410.27769 -410.27769 -1.2700264e-09 1.9873396e-09 1.1460122e-09 -6.9434312e-09 -410.27769 0 Loop time of 0.645869 on 1 procs for 821 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 = -410.276584953 -410.277687409 -410.277687409 Force two-norm initial, final = 0.475754 1.37962e-11 Force max component initial, final = 0.420839 5.93991e-12 Final line search alpha, max atom move = 1 5.93991e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54423 | 0.54423 | 0.54423 | 0.0 | 84.26 Neigh | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.49 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 3.27 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.13 Other | | 0.0635 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1028083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028083 -410.24447 -410.24447 189.75201 16.842379 138.00357 414.41007 -410.24447 0 1028100 -410.2451 -410.2451 21.68716 29.677691 15.908492 19.475297 -410.2451 0 1028200 -410.2452 -410.2452 -0.39456979 -0.33521458 -0.56135794 -0.28713685 -410.2452 0 1028300 -410.2452 -410.2452 -0.45628201 -0.54843249 -0.63871784 -0.18169571 -410.2452 0 1028400 -410.2452 -410.2452 -0.18138847 -0.20056044 -0.21165824 -0.13194672 -410.2452 0 1028500 -410.2452 -410.2452 0.21636962 0.39419067 0.16358539 0.091332786 -410.2452 0 1028600 -410.2452 -410.2452 -0.17709919 -0.23649421 -0.18144266 -0.11336069 -410.2452 0 1028700 -410.2452 -410.2452 -0.0015727608 0.035035187 0.015579332 -0.055332801 -410.2452 0 1028800 -410.2452 -410.2452 -0.0023970489 -0.0023582441 -0.0024112135 -0.0024216892 -410.2452 0 1028900 -410.2452 -410.2452 3.4986882e-08 6.0534398e-08 8.4326272e-09 3.5993619e-08 -410.2452 0 1028982 -410.2452 -410.2452 5.6770779e-10 3.762506e-09 -3.3391253e-10 -1.7254701e-09 -410.2452 0 Loop time of 0.691302 on 1 procs for 899 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 = -410.244468451 -410.245201563 -410.245201563 Force two-norm initial, final = 0.389775 8.64057e-12 Force max component initial, final = 0.354587 3.21987e-12 Final line search alpha, max atom move = 1 3.21987e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58116 | 0.58116 | 0.58116 | 0.0 | 84.07 Neigh | 0.019687 | 0.019687 | 0.019687 | 0.0 | 2.85 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 3.28 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.13 Other | | 0.06673 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1028982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028982 -410.22327 -410.22327 151.05282 65.826485 88.22588 299.10609 -410.22327 0 1029000 -410.22357 -410.22357 -8.3137943 38.316262 -10.548704 -52.708941 -410.22357 0 1029100 -410.22362 -410.22362 -3.4925028 -2.6755647 -4.724421 -3.0775226 -410.22362 0 1029200 -410.22362 -410.22362 -0.52242734 -0.42305998 -1.0443879 -0.099834146 -410.22362 0 1029300 -410.22362 -410.22362 -0.43093126 -0.82196114 -0.38008769 -0.090744954 -410.22362 0 1029400 -410.22362 -410.22362 -0.021226415 -0.067982621 0.18535177 -0.1810484 -410.22362 0 1029500 -410.22362 -410.22362 -0.00074957993 -0.0034850167 0.0037394486 -0.0025031716 -410.22362 0 1029600 -410.22362 -410.22362 -6.7044316e-06 3.660054e-05 -4.0405929e-05 -1.6307907e-05 -410.22362 0 1029700 -410.22362 -410.22362 2.4601007e-07 1.3329871e-06 -7.9521727e-07 2.0026034e-07 -410.22362 0 1029727 -410.22362 -410.22362 3.8026771e-08 -8.7259394e-07 1.0323048e-06 -4.5630555e-08 -410.22362 0 Loop time of 0.597471 on 1 procs for 745 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 = -410.223267474 -410.223617306 -410.223617306 Force two-norm initial, final = 0.282358 2.00275e-09 Force max component initial, final = 0.255964 8.83529e-10 Final line search alpha, max atom move = 1 8.83529e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49893 | 0.49893 | 0.49893 | 0.0 | 83.51 Neigh | 0.019042 | 0.019042 | 0.019042 | 0.0 | 3.19 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 3.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05893 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1029727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029727 -410.21384 -410.21384 79.458948 47.082715 32.800621 158.49351 -410.21384 0 1029800 -410.21392 -410.21392 6.7852696 9.4501463 4.7147922 6.1908705 -410.21392 0 1029900 -410.21392 -410.21392 0.91476214 1.8727604 -0.075868723 0.9473947 -410.21392 0 1030000 -410.21392 -410.21392 0.66496738 0.059628292 0.8943023 1.0409715 -410.21392 0 1030100 -410.21392 -410.21392 -0.18388616 -0.067677323 -0.25303263 -0.23094852 -410.21392 0 1030200 -410.21392 -410.21392 -0.37796248 -0.093252491 -0.59489687 -0.44573808 -410.21392 0 1030300 -410.21392 -410.21392 -0.35378481 -0.54531007 -0.11003482 -0.40600954 -410.21392 0 1030400 -410.21392 -410.21392 -0.090443524 -0.084341764 -0.087279152 -0.099709655 -410.21392 0 1030500 -410.21392 -410.21392 0.0014050451 -0.05334519 0.0048958433 0.052664482 -410.21392 0 1030600 -410.21392 -410.21392 -0.00038475647 -0.0009039288 0.00050724689 -0.00075758751 -410.21392 0 1030700 -410.21392 -410.21392 2.9646412e-07 -5.3851263e-08 9.0950275e-07 3.3740868e-08 -410.21392 0 1030800 -410.21392 -410.21392 2.5844857e-08 7.1614904e-08 6.0047169e-08 -5.4127501e-08 -410.21392 0 1030812 -410.21392 -410.21392 2.460924e-07 3.7200133e-07 1.7624777e-07 1.9002811e-07 -410.21392 0 Loop time of 0.862066 on 1 procs for 1085 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 = -410.213840108 -410.213918848 -410.213918848 Force two-norm initial, final = 0.147578 3.88506e-10 Force max component initial, final = 0.135649 3.18395e-10 Final line search alpha, max atom move = 1 3.18395e-10 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73771 | 0.73771 | 0.73771 | 0.0 | 85.57 Neigh | 0.0072229 | 0.0072229 | 0.0072229 | 0.0 | 0.84 Comm | 0.028133 | 0.028133 | 0.028133 | 0.0 | 3.26 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.12 Other | | 0.08772 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 20 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 : 1030812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030812 -410.21619 -410.21619 -6.3954915 -3.0928103 -23.983371 7.8897067 -410.21619 0 1030900 -410.21621 -410.21621 0.0090444295 2.0044819 0.022860041 -2.0002087 -410.21621 0 1031000 -410.21622 -410.21622 -0.30980589 0.26003556 -0.79436508 -0.39508817 -410.21622 0 1031100 -410.21622 -410.21622 -0.28133352 -0.74940964 -0.075384196 -0.019206714 -410.21622 0 1031200 -410.21622 -410.21622 -0.014223622 -0.065573875 0.036708069 -0.013805061 -410.21622 0 1031300 -410.21622 -410.21622 7.0730107e-05 -9.513635e-06 0.00025876058 -3.7056627e-05 -410.21622 0 1031400 -410.21622 -410.21622 4.4229943e-07 3.3315026e-07 4.8594434e-07 5.078037e-07 -410.21622 0 1031488 -410.21622 -410.21622 6.1181304e-09 1.2893462e-09 8.4293845e-09 8.6356604e-09 -410.21622 0 Loop time of 0.50968 on 1 procs for 676 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 = -410.216192322 -410.216215103 -410.216215103 Force two-norm initial, final = 0.0317565 1.53734e-11 Force max component initial, final = 0.0205277 7.39126e-12 Final line search alpha, max atom move = 1 7.39126e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43762 | 0.43762 | 0.43762 | 0.0 | 85.86 Neigh | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.42 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 3.36 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.13 Other | | 0.05205 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1031488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031488 -410.22969 -410.22969 -82.055385 -30.575741 -76.030516 -139.5599 -410.22969 0 1031500 -410.22987 -410.22987 0.90175532 1.9210905 4.8554278 -4.0712524 -410.22987 0 1031600 -410.22989 -410.22989 0.34672617 0.47607732 0.9482317 -0.38413052 -410.22989 0 1031700 -410.22989 -410.22989 0.043135852 -0.38630706 0.029744454 0.48597017 -410.22989 0 1031800 -410.22989 -410.22989 -0.032687339 0.28970524 -0.12322305 -0.2645442 -410.22989 0 1031900 -410.22989 -410.22989 0.0054190853 0.018144838 0.036839146 -0.038726728 -410.22989 0 1032000 -410.22989 -410.22989 0.0029234181 0.0012537544 0.004583249 0.002933251 -410.22989 0 1032100 -410.22989 -410.22989 4.5203614e-06 6.6519352e-05 -9.181997e-06 -4.3776271e-05 -410.22989 0 1032200 -410.22989 -410.22989 2.4394573e-07 5.0729237e-07 9.833928e-07 -7.5884797e-07 -410.22989 0 1032293 -410.22989 -410.22989 -1.8141549e-10 -1.4797654e-09 -1.1556806e-09 2.0911995e-09 -410.22989 0 Loop time of 0.626978 on 1 procs for 805 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 = -410.229691763 -410.229886921 -410.229886921 Force two-norm initial, final = 0.151983 1.1931e-11 Force max component initial, final = 0.11945 2.91765e-12 Final line search alpha, max atom move = 1 2.91765e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53531 | 0.53531 | 0.53531 | 0.0 | 85.38 Neigh | 0.00635 | 0.00635 | 0.00635 | 0.0 | 1.01 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.06405 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1032293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032293 -410.25326 -410.25326 -131.15676 1.1728613 -120.80378 -273.83935 -410.25326 0 1032300 -410.25367 -410.25367 -9.7595316 -24.909227 -8.1182811 3.7489135 -410.25367 0 1032400 -410.25378 -410.25378 -4.5774502 -4.5065942 -5.5439292 -3.6818271 -410.25378 0 1032500 -410.25378 -410.25378 -1.9678584 -3.7408656 2.6057922 -4.7685018 -410.25378 0 1032600 -410.25379 -410.25379 -0.82879259 -0.8186813 -0.66249493 -1.0052015 -410.25379 0 1032700 -410.25379 -410.25379 -0.010691039 -0.015040451 -0.16289654 0.14586387 -410.25379 0 1032800 -410.25379 -410.25379 0.013608029 -0.045230503 0.0079223085 0.078132282 -410.25379 0 1032900 -410.25379 -410.25379 0.0067680753 0.003255085 -0.016243946 0.033293087 -410.25379 0 1033000 -410.25379 -410.25379 -1.5259929e-05 -2.247072e-06 2.1299007e-06 -4.5662615e-05 -410.25379 0 1033100 -410.25379 -410.25379 6.0128325e-09 4.4837036e-09 8.2044496e-09 5.3503441e-09 -410.25379 0 1033138 -410.25379 -410.25379 -7.3405527e-08 -5.6349049e-08 -8.8388703e-08 -7.5478828e-08 -410.25379 0 Loop time of 0.625587 on 1 procs for 845 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 = -410.253260113 -410.253786493 -410.253786493 Force two-norm initial, final = 0.274028 1.12828e-10 Force max component initial, final = 0.234366 7.56409e-11 Final line search alpha, max atom move = 1 7.56409e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52995 | 0.52995 | 0.52995 | 0.0 | 84.71 Neigh | 0.012816 | 0.012816 | 0.012816 | 0.0 | 2.05 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 3.28 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.14 Other | | 0.06126 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1033138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033138 -410.28547 -410.28547 -156.20032 81.399782 -160.6599 -389.34084 -410.28547 0 1033200 -410.28637 -410.28637 -4.4073179 -9.2775424 2.5646616 -6.509073 -410.28637 0 1033300 -410.28639 -410.28639 12.697146 15.416001 5.8830537 16.792384 -410.28639 0 1033400 -410.2864 -410.2864 0.87113266 1.0367937 0.7401229 0.83648141 -410.2864 0 1033500 -410.2864 -410.2864 -0.052572906 0.3514815 -0.22753502 -0.2816652 -410.2864 0 1033600 -410.2864 -410.2864 0.00013447316 1.3778136e-05 0.00031911599 7.0525362e-05 -410.2864 0 1033700 -410.2864 -410.2864 2.5637192e-06 3.4316622e-06 3.9063059e-06 3.5318971e-07 -410.2864 0 1033713 -410.2864 -410.2864 -1.62323e-07 -6.0912067e-07 2.1531098e-07 -9.3159315e-08 -410.2864 0 Loop time of 0.466318 on 1 procs for 575 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 = -410.285467133 -410.286395584 -410.286395584 Force two-norm initial, final = 0.387478 5.69402e-10 Force max component initial, final = 0.333182 5.21147e-10 Final line search alpha, max atom move = 1 5.21147e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 81.55 Neigh | 0.023751 | 0.023751 | 0.023751 | 0.0 | 5.09 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 3.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04566 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1033713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033713 -410.32431 -410.32431 -169.57264 168.59633 -198.65586 -478.65839 -410.32431 0 1033800 -410.32561 -410.32561 0.19977881 -24.639473 22.001752 3.2370577 -410.32561 0 1033900 -410.32562 -410.32562 -1.157405 -1.309473 -0.82032452 -1.3424174 -410.32562 0 1034000 -410.32562 -410.32562 0.028220657 0.058399901 0.032338138 -0.0060760688 -410.32562 0 1034100 -410.32562 -410.32562 -0.0059502066 -0.016656652 -0.0082640738 0.007070106 -410.32562 0 1034200 -410.32562 -410.32562 -2.3643797e-05 -3.2566227e-05 -1.3530086e-05 -2.4835078e-05 -410.32562 0 1034300 -410.32562 -410.32562 -1.0201636e-07 5.9875951e-08 -3.4194733e-08 -3.3173029e-07 -410.32562 0 1034319 -410.32562 -410.32562 7.7359334e-09 8.0511918e-08 2.5165927e-08 -8.2470044e-08 -410.32562 0 Loop time of 0.529845 on 1 procs for 606 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 = -410.324313687 -410.325623444 -410.325623444 Force two-norm initial, final = 0.487447 1.15495e-10 Force max component initial, final = 0.409562 7.05714e-11 Final line search alpha, max atom move = 1 7.05714e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43919 | 0.43919 | 0.43919 | 0.0 | 82.89 Neigh | 0.029306 | 0.029306 | 0.029306 | 0.0 | 5.53 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.07 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04443 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1034319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034319 -410.36671 -410.36671 -173.40042 237.87319 -233.86777 -524.20668 -410.36671 0 1034400 -410.36821 -410.36821 12.109552 3.7712934 18.342129 14.215235 -410.36821 0 1034500 -410.36824 -410.36824 1.3249339 -0.44185172 1.6914704 2.725183 -410.36824 0 1034600 -410.36824 -410.36824 -0.072970621 -0.15095895 -0.023432733 -0.044520182 -410.36824 0 1034700 -410.36824 -410.36824 0.00030546375 0.00043623856 0.00016119501 0.00031895766 -410.36824 0 1034800 -410.36824 -410.36824 -1.1529781e-08 1.5631823e-09 -2.3506303e-08 -1.2646222e-08 -410.36824 0 1034876 -410.36824 -410.36824 -5.7495187e-08 -8.2468275e-08 -4.5528014e-08 -4.4489272e-08 -410.36824 0 Loop time of 0.434505 on 1 procs for 557 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 = -410.36671192 -410.36823534 -410.36823534 Force two-norm initial, final = 0.551987 8.98845e-11 Force max component initial, final = 0.448469 7.05259e-11 Final line search alpha, max atom move = 1 7.05259e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34443 | 0.34443 | 0.34443 | 0.0 | 79.27 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 6.86 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 4.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.03964 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 74 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 : 1034876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034876 -410.40793 -410.40793 -160.24851 283.30278 -262.10636 -501.94196 -410.40793 0 1034900 -410.4092 -410.4092 42.311263 108.91558 -27.041121 45.05933 -410.4092 0 1035000 -410.40931 -410.40931 -10.372173 -2.5599487 -5.6525769 -22.903994 -410.40931 0 1035100 -410.40932 -410.40932 -7.5904048 -14.031943 -7.9315742 -0.80769728 -410.40932 0 1035200 -410.40933 -410.40933 3.5769551 4.9452539 3.5425945 2.243017 -410.40933 0 1035300 -410.40933 -410.40933 -0.020378981 -0.025236175 -0.0088244872 -0.027076282 -410.40933 0 1035400 -410.40933 -410.40933 -0.11731715 -0.11524083 -0.206472 -0.030238624 -410.40933 0 1035498 -410.40933 -410.40933 -0.0079655927 0.013526685 -0.025115176 -0.012308287 -410.40933 0 Loop time of 0.84934 on 1 procs for 622 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 = -410.407933015 -410.409332066 -410.409332066 Force two-norm initial, final = 0.559303 2.77757e-05 Force max component initial, final = 0.429354 2.14833e-05 Final line search alpha, max atom move = 1 2.14833e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71467 | 0.71467 | 0.71467 | 0.0 | 84.14 Neigh | 0.025503 | 0.025503 | 0.025503 | 0.0 | 3.00 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 1.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.09158 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1035498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035498 -410.44142 -410.44142 -119.39311 310.22369 -277.67321 -390.7298 -410.44142 0 1035500 -410.44153 -410.44153 -39.846767 -62.458841 -63.788955 6.7074963 -410.44153 0 1035600 -410.44231 -410.44231 -1.2830612 5.8775679 -6.1164243 -3.6103273 -410.44231 0 1035700 -410.44232 -410.44232 -0.52103422 -0.89090191 0.77268768 -1.4448884 -410.44232 0 1035800 -410.44232 -410.44232 -0.04142881 0.024168015 -0.023989336 -0.12446511 -410.44232 0 1035900 -410.44232 -410.44232 -0.066730929 -0.057732487 -0.069866397 -0.072593904 -410.44232 0 1036000 -410.44232 -410.44232 -0.00060374913 -0.00089293378 -0.0005723195 -0.00034599412 -410.44232 0 1036059 -410.44232 -410.44232 2.8674116e-06 6.5619604e-06 -1.6000971e-06 3.6403714e-06 -410.44232 0 Loop time of 0.440933 on 1 procs for 561 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 = -410.441420951 -410.442317124 -410.442317124 Force two-norm initial, final = 0.50046 6.59651e-09 Force max component initial, final = 0.334176 5.60986e-09 Final line search alpha, max atom move = 1 5.60986e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36775 | 0.36775 | 0.36775 | 0.0 | 83.40 Neigh | 0.016039 | 0.016039 | 0.016039 | 0.0 | 3.64 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 3.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.04193 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1036059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036059 -410.45952 -410.45952 -48.189419 316.59145 -275.41188 -185.74783 -410.45952 0 1036100 -410.45979 -410.45979 5.4923897 1.0359878 -3.1139323 18.555114 -410.45979 0 1036200 -410.45981 -410.45981 5.4996195 1.9247925 8.7059789 5.8680871 -410.45981 0 1036300 -410.45981 -410.45981 -0.92748089 -3.3864429 1.2097456 -0.60574534 -410.45981 0 1036400 -410.45981 -410.45981 -0.32998518 -1.3857409 -0.99251893 1.3883043 -410.45981 0 1036500 -410.45981 -410.45981 0.0044640017 -0.020673076 -0.018505465 0.052570547 -410.45981 0 1036600 -410.45981 -410.45981 0.0057309473 0.0018394894 0.0090272885 0.0063260639 -410.45981 0 1036633 -410.45981 -410.45981 -0.0011256371 0.00061901313 0.00032023492 -0.0043161592 -410.45981 0 Loop time of 0.733383 on 1 procs for 574 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 = -410.459522059 -410.459810737 -410.459810737 Force two-norm initial, final = 0.396584 3.77982e-06 Force max component initial, final = 0.270739 3.69129e-06 Final line search alpha, max atom move = 1 3.69129e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57463 | 0.57463 | 0.57463 | 0.0 | 78.35 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 4.48 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 3.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.09869 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1036633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036633 -410.45532 -410.45532 47.157041 297.58825 -251.97579 95.858658 -410.45532 0 1036700 -410.45545 -410.45545 -0.49034462 5.5534975 -3.967614 -3.0569174 -410.45545 0 1036800 -410.45545 -410.45545 -0.53818844 0.44754238 -0.53754008 -1.5245676 -410.45545 0 1036900 -410.45545 -410.45545 -0.12924626 -0.12802756 -0.23915871 -0.020552515 -410.45545 0 1037000 -410.45545 -410.45545 0.00051604709 0.032408605 0.024315353 -0.055175817 -410.45545 0 1037100 -410.45545 -410.45545 2.893799e-06 -3.2213356e-07 5.5403812e-06 3.4631495e-06 -410.45545 0 1037200 -410.45545 -410.45545 9.3279856e-08 4.8446598e-08 3.515489e-07 -1.2015593e-07 -410.45545 0 1037292 -410.45545 -410.45545 -2.112823e-10 3.3175404e-10 1.2899995e-09 -2.2556005e-09 -410.45545 0 Loop time of 0.614257 on 1 procs for 659 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 = -410.455319511 -410.455451378 -410.455451378 Force two-norm initial, final = 0.345024 3.76608e-12 Force max component initial, final = 0.254477 1.92882e-12 Final line search alpha, max atom move = 1 1.92882e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47977 | 0.47977 | 0.47977 | 0.0 | 78.11 Neigh | 0.00453 | 0.00453 | 0.00453 | 0.0 | 0.74 Comm | 0.055313 | 0.055313 | 0.055313 | 0.0 | 9.00 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.07392 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 1037292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037292 -410.42503 -410.42503 152.81707 251.82234 -208.37231 415.00117 -410.42503 0 1037300 -410.42569 -410.42569 211.40035 68.605504 267.08363 298.51192 -410.42569 0 1037400 -410.42593 -410.42593 5.5199808 -0.019215434 3.0481828 13.530975 -410.42593 0 1037500 -410.42593 -410.42593 -1.5776022 -4.7344035 -1.0260539 1.0276508 -410.42593 0 1037600 -410.42593 -410.42593 -0.55816183 0.11569819 -0.86653131 -0.92365237 -410.42593 0 1037700 -410.42593 -410.42593 -0.73032601 -1.0175191 -2.4285706 1.2551117 -410.42593 0 1037800 -410.42593 -410.42593 -0.26114915 -0.17126182 -0.12861612 -0.4835695 -410.42593 0 1037900 -410.42593 -410.42593 -0.0016691771 -0.0029383506 0.00068179345 -0.0027509743 -410.42593 0 1037934 -410.42593 -410.42593 -0.0020259867 -0.0001507179 -0.0066434483 0.00071620605 -410.42593 0 Loop time of 0.484378 on 1 procs for 642 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 = -410.425027009 -410.425933159 -410.425933159 Force two-norm initial, final = 0.466488 6.7405e-06 Force max component initial, final = 0.354893 5.68309e-06 Final line search alpha, max atom move = 1 5.68309e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40017 | 0.40017 | 0.40017 | 0.0 | 82.62 Neigh | 0.018887 | 0.018887 | 0.018887 | 0.0 | 3.90 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 3.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.13 Other | | 0.04799 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1037934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037934 -410.36954 -410.36954 249.10612 181.66483 -152.64815 718.30169 -410.36954 0 1038000 -410.37201 -410.37201 15.856456 14.308702 -13.138941 46.399607 -410.37201 0 1038100 -410.3721 -410.3721 0.99455395 0.66655503 0.7833593 1.5337475 -410.3721 0 1038200 -410.3721 -410.3721 0.42947535 0.48760933 0.26427116 0.53654556 -410.3721 0 1038300 -410.3721 -410.3721 -0.16401151 -0.27834955 -0.16921535 -0.044469622 -410.3721 0 1038400 -410.3721 -410.3721 0.34438468 0.54310671 0.35087815 0.13916919 -410.3721 0 1038500 -410.3721 -410.3721 -0.0017487968 -0.0013979096 -0.0060362305 0.0021877497 -410.3721 0 1038600 -410.3721 -410.3721 2.5055899e-05 4.1149078e-05 4.1679241e-05 -7.6606224e-06 -410.3721 0 1038700 -410.3721 -410.3721 8.1893326e-08 8.3839058e-08 9.1232448e-08 7.060847e-08 -410.3721 0 1038714 -410.3721 -410.3721 -2.7966376e-09 -1.1018399e-07 5.1855475e-08 4.9938601e-08 -410.3721 0 Loop time of 0.588134 on 1 procs for 780 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 = -410.369541966 -410.372100051 -410.372100051 Force two-norm initial, final = 0.6784 1.13199e-10 Force max component initial, final = 0.61434 9.42551e-11 Final line search alpha, max atom move = 1 9.42551e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 82.68 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 3.93 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 3.40 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.13 Other | | 0.05788 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1038714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038714 -410.29387 -410.29387 320.44085 96.442987 -94.934099 959.81365 -410.29387 0 1038800 -410.29829 -410.29829 76.393769 138.53857 87.800169 2.842567 -410.29829 0 1038900 -410.29835 -410.29835 -0.52669875 -0.070034532 -1.4735912 -0.036470572 -410.29835 0 1039000 -410.29835 -410.29835 -0.35552529 0.15153811 -0.51761031 -0.70050368 -410.29835 0 1039100 -410.29835 -410.29835 0.2337479 1.2587702 0.32957308 -0.88709961 -410.29835 0 1039200 -410.29835 -410.29835 0.10123042 0.085426531 0.1165332 0.10173154 -410.29835 0 1039300 -410.29835 -410.29835 0.0011623669 0.0033335155 -0.00010599441 0.00025957953 -410.29835 0 1039400 -410.29835 -410.29835 1.5326588e-05 -0.00019899278 0.00013327686 0.00011169568 -410.29835 0 1039416 -410.29835 -410.29835 1.5469953e-05 1.8706452e-07 4.566066e-05 5.6213486e-07 -410.29835 0 Loop time of 0.544388 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 = -410.293872907 -410.298348165 -410.298348165 Force two-norm initial, final = 0.874418 6.23312e-08 Force max component initial, final = 0.821058 3.90728e-08 Final line search alpha, max atom move = 1 3.90728e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44637 | 0.44637 | 0.44637 | 0.0 | 81.99 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 4.65 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 3.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.12 Other | | 0.05322 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 62 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 : 1039416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039416 -410.20498 -410.20498 361.92061 9.7150391 -44.691723 1120.7385 -410.20498 0 1039500 -410.2109 -410.2109 -26.696376 -5.1711219 -23.228714 -51.689292 -410.2109 0 1039600 -410.21097 -410.21097 0.90520729 0.90336209 1.1822501 0.63000966 -410.21097 0 1039700 -410.21097 -410.21097 -0.0072616414 0.048832268 0.034088362 -0.10470555 -410.21097 0 1039800 -410.21097 -410.21097 0.052353414 0.057045012 0.025037217 0.074978014 -410.21097 0 1039900 -410.21097 -410.21097 -0.0009464562 -0.00047742285 -0.0044105087 0.0020485629 -410.21097 0 1040000 -410.21097 -410.21097 0.010186219 -0.0060254007 0.0027362089 0.033847848 -410.21097 0 1040100 -410.21097 -410.21097 0.00089524986 0.0030142697 -3.4951122e-06 -0.00032502498 -410.21097 0 1040170 -410.21097 -410.21097 -1.6879486e-06 -4.3070692e-06 -5.3544721e-06 4.5976954e-06 -410.21097 0 Loop time of 0.621657 on 1 procs for 754 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 = -410.204977148 -410.210970946 -410.210970946 Force two-norm initial, final = 1.01432 1.90134e-08 Force max component initial, final = 0.958956 4.58294e-09 Final line search alpha, max atom move = 1 4.58294e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50428 | 0.50428 | 0.50428 | 0.0 | 81.12 Neigh | 0.035137 | 0.035137 | 0.035137 | 0.0 | 5.65 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 3.44 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.13 Other | | 0.05993 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1040170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040170 -410.10984 -410.10984 377.82401 -66.389516 -9.9826158 1209.8442 -410.10984 0 1040200 -410.11617 -410.11617 -6.0172714 3.6331614 140.31876 -162.00374 -410.11617 0 1040300 -410.11664 -410.11664 -3.6938399 -9.5000887 -0.58462491 -0.99680592 -410.11664 0 1040400 -410.11664 -410.11664 -1.1690625 -0.4385956 -1.2188356 -1.8497564 -410.11664 0 1040500 -410.11664 -410.11664 -0.148622 0.055069779 -0.093166529 -0.40776925 -410.11664 0 1040600 -410.11664 -410.11664 -0.054221459 -0.098016968 0.19415851 -0.25880592 -410.11664 0 1040700 -410.11664 -410.11664 -0.00013590058 -0.00022296573 -0.00069101508 0.00050627908 -410.11664 0 1040800 -410.11664 -410.11664 0.001060617 0.0012872758 0.00079173454 0.0011028406 -410.11664 0 1040900 -410.11664 -410.11664 -4.5193524e-06 -2.8614423e-06 -2.6129269e-06 -8.0836881e-06 -410.11664 0 1040980 -410.11664 -410.11664 -7.3913052e-09 -5.6086742e-09 -1.0235238e-08 -6.3300032e-09 -410.11664 0 Loop time of 0.65185 on 1 procs for 810 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 = -410.109835156 -410.116644408 -410.116644408 Force two-norm initial, final = 1.09579 1.22617e-11 Force max component initial, final = 1.03549 8.76265e-12 Final line search alpha, max atom move = 1 8.76265e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52793 | 0.52793 | 0.52793 | 0.0 | 80.99 Neigh | 0.038573 | 0.038573 | 0.038573 | 0.0 | 5.92 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 3.30 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.06288 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 73 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 : 1040980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040980 -410.01458 -410.01458 374.68106 -124.50336 5.6125292 1242.934 -410.01458 0 1041000 -410.02094 -410.02094 162.72484 0.90057104 374.94508 112.32888 -410.02094 0 1041100 -410.0215 -410.0215 6.5835846 0.82511465 14.050213 4.8754259 -410.0215 0 1041200 -410.0215 -410.0215 -0.40233939 0.20056903 -0.5411067 -0.86648051 -410.0215 0 1041300 -410.0215 -410.0215 0.055570644 -0.66171269 0.16587906 0.66254556 -410.0215 0 1041400 -410.0215 -410.0215 0.27450695 0.30110694 0.2686019 0.253812 -410.0215 0 1041500 -410.0215 -410.0215 8.7121789e-05 0.00063533699 0.00090970403 -0.0012836757 -410.0215 0 1041600 -410.0215 -410.0215 -5.5321954e-06 -5.2068508e-06 -3.981578e-06 -7.4081576e-06 -410.0215 0 1041700 -410.0215 -410.0215 2.6783132e-08 -1.0427255e-07 1.1741854e-07 6.7203402e-08 -410.0215 0 1041766 -410.0215 -410.0215 -5.5722276e-09 -3.5246539e-09 -8.0607701e-09 -5.1312589e-09 -410.0215 0 Loop time of 0.596116 on 1 procs for 786 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 = -410.014577139 -410.021501197 -410.021501197 Force two-norm initial, final = 1.12744 1.0235e-11 Force max component initial, final = 1.06412 6.90301e-12 Final line search alpha, max atom move = 1 6.90301e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48681 | 0.48681 | 0.48681 | 0.0 | 81.66 Neigh | 0.030183 | 0.030183 | 0.030183 | 0.0 | 5.06 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 3.46 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.12 Other | | 0.05764 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1041766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041766 -409.92418 -409.92418 358.57913 -157.703 8.995011 1224.4454 -409.92418 0 1041800 -409.93033 -409.93033 -40.573189 4.2796558 -11.564577 -114.43465 -409.93033 0 1041900 -409.93063 -409.93063 -6.6640479 6.0409679 1.8611391 -27.894251 -409.93063 0 1042000 -409.93063 -409.93063 0.89439714 2.1247898 -0.028101683 0.58650333 -409.93063 0 1042100 -409.93063 -409.93063 0.19388792 0.40346257 0.077303861 0.10089732 -409.93063 0 1042200 -409.93063 -409.93063 -0.063679378 0.10823173 -0.083375423 -0.21589444 -409.93063 0 1042300 -409.93063 -409.93063 -0.029545955 0.077077291 0.054289818 -0.22000497 -409.93063 0 1042400 -409.93063 -409.93063 -0.024669941 -0.024466753 -0.025717965 -0.023825105 -409.93063 0 1042500 -409.93063 -409.93063 1.1276052e-05 0.00022743237 0.00025482485 -0.00044842907 -409.93063 0 1042592 -409.93063 -409.93063 2.4870364e-06 1.5199077e-06 3.6985027e-06 2.2426988e-06 -409.93063 0 Loop time of 0.643404 on 1 procs for 826 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 = -409.924181112 -409.930631573 -409.930631573 Force two-norm initial, final = 1.11118 3.93703e-09 Force max component initial, final = 1.04861 3.16825e-09 Final line search alpha, max atom move = 1 3.16825e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52724 | 0.52724 | 0.52724 | 0.0 | 81.95 Neigh | 0.031006 | 0.031006 | 0.031006 | 0.0 | 4.82 Comm | 0.021998 | 0.021998 | 0.021998 | 0.0 | 3.42 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.06223 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1042592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042592 -409.95427 -409.95427 -109.8956 -41.302877 67.019668 -355.40359 -409.95427 0 1042600 -409.9546 -409.9546 4.4052906 -16.22504 37.033529 -7.5926168 -409.9546 0 1042700 -409.95475 -409.95475 4.4185853 -0.81492078 6.3646686 7.706008 -409.95475 0 1042800 -409.95475 -409.95475 0.14860304 0.083724603 0.44265119 -0.08056666 -409.95475 0 1042900 -409.95475 -409.95475 0.24136078 0.70463134 -0.030735403 0.05018639 -409.95475 0 1043000 -409.95475 -409.95475 -0.026063533 0.14418619 -0.16079011 -0.061586678 -409.95475 0 1043100 -409.95475 -409.95475 -0.00021232498 0.0011570777 -0.0019318455 0.00013779287 -409.95475 0 1043200 -409.95475 -409.95475 -5.1412525e-08 2.1667262e-08 -7.8016988e-07 6.0426505e-07 -409.95475 0 1043300 -409.95475 -409.95475 -1.658081e-08 -1.4296335e-08 -8.3241696e-08 4.7795599e-08 -409.95475 0 1043328 -409.95475 -409.95475 7.4184929e-09 9.5366131e-09 6.3373553e-09 6.3815103e-09 -409.95475 0 Loop time of 0.591899 on 1 procs for 736 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 = -409.954265747 -409.954752156 -409.954752156 Force two-norm initial, final = 0.322929 1.2411e-11 Force max component initial, final = 0.30446 8.16889e-12 Final line search alpha, max atom move = 1 8.16889e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48878 | 0.48878 | 0.48878 | 0.0 | 82.58 Neigh | 0.016427 | 0.016427 | 0.016427 | 0.0 | 2.78 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 3.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.06793 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1043328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043328 -409.86713 -409.86713 322.70331 -174.94268 14.532332 1128.5203 -409.86713 0 1043400 -409.87243 -409.87243 17.265238 15.019061 24.840507 11.936145 -409.87243 0 1043500 -409.87247 -409.87247 4.0767096 1.906657 5.5957829 4.727689 -409.87247 0 1043600 -409.87248 -409.87248 0.14067891 0.13596158 0.16534948 0.12072567 -409.87248 0 1043700 -409.87248 -409.87248 -0.0014361118 -0.014261764 0.012646001 -0.002692572 -409.87248 0 1043800 -409.87248 -409.87248 0.00023738478 0.00039606483 0.00054722635 -0.00023113685 -409.87248 0 1043900 -409.87248 -409.87248 3.7587967e-05 4.0874775e-05 3.7644814e-05 3.4244312e-05 -409.87248 0 1043956 -409.87248 -409.87248 -2.0468474e-05 -1.684559e-05 -2.1775532e-05 -2.27843e-05 -409.87248 0 Loop time of 0.49979 on 1 procs for 628 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 = -409.867130444 -409.872477428 -409.872477428 Force two-norm initial, final = 1.02575 3.08562e-08 Force max component initial, final = 0.966664 1.95133e-08 Final line search alpha, max atom move = 1 1.95133e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40641 | 0.40641 | 0.40641 | 0.0 | 81.32 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 5.45 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.42 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.04833 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 65 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 : 1043956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043956 -409.7963 -409.7963 301.76401 -144.86309 21.442665 1028.7125 -409.7963 0 1044000 -409.80048 -409.80048 -61.956402 -141.42934 -12.173563 -32.266299 -409.80048 0 1044100 -409.80063 -409.80063 0.30875033 4.2102542 -6.4565077 3.1725045 -409.80063 0 1044200 -409.80063 -409.80063 0.071509098 0.32791213 0.0057911586 -0.11917599 -409.80063 0 1044300 -409.80063 -409.80063 0.023879851 0.01197986 0.061092274 -0.0014325791 -409.80063 0 1044400 -409.80063 -409.80063 -4.847162e-06 -5.7405231e-06 -1.6989696e-06 -7.1019932e-06 -409.80063 0 1044464 -409.80063 -409.80063 2.4728652e-08 2.9050929e-08 2.7498261e-08 1.7636766e-08 -409.80063 0 Loop time of 0.391094 on 1 procs for 508 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 = -409.796301742 -409.80063361 -409.80063361 Force two-norm initial, final = 0.931634 8.38345e-11 Force max component initial, final = 0.881423 2.49021e-11 Final line search alpha, max atom move = 1 2.49021e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31824 | 0.31824 | 0.31824 | 0.0 | 81.37 Neigh | 0.022047 | 0.022047 | 0.022047 | 0.0 | 5.64 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 3.40 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.11 Other | | 0.03696 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1044464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044464 -409.73756 -409.73756 263.50174 -113.56612 18.481516 885.58981 -409.73756 0 1044500 -409.74057 -409.74057 4.5630421 -3.9773396 5.6805442 11.985922 -409.74057 0 1044600 -409.74073 -409.74073 1.0545715 0.63160416 0.96103138 1.5710789 -409.74073 0 1044700 -409.74073 -409.74073 -0.1455637 -0.1866748 -0.10423649 -0.14577981 -409.74073 0 1044800 -409.74073 -409.74073 -0.055276132 -0.057070968 -0.049937882 -0.058819547 -409.74073 0 1044900 -409.74073 -409.74073 2.9041027e-06 -1.2067833e-06 3.5138614e-05 -2.5219523e-05 -409.74073 0 1045000 -409.74073 -409.74073 9.5065493e-09 5.9168487e-08 -2.9751458e-08 -8.9738124e-10 -409.74073 0 1045063 -409.74073 -409.74073 -1.2750105e-08 2.5680153e-08 -9.3575723e-09 -5.4572896e-08 -409.74073 0 Loop time of 0.493368 on 1 procs for 599 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 = -409.737563279 -409.740729762 -409.740729762 Force two-norm initial, final = 0.799897 5.26366e-11 Force max component initial, final = 0.759001 4.67674e-11 Final line search alpha, max atom move = 1 4.67674e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39743 | 0.39743 | 0.39743 | 0.0 | 80.55 Neigh | 0.030703 | 0.030703 | 0.030703 | 0.0 | 6.22 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 3.50 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.12 Other | | 0.04727 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 1045063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045063 -409.69068 -409.69068 212.3378 -86.01773 6.251918 716.77921 -409.69068 0 1045100 -409.69264 -409.69264 -11.776019 -22.320558 -8.5133045 -4.4941962 -409.69264 0 1045200 -409.69275 -409.69275 -4.5212184 -2.7275492 -8.0697343 -2.7663716 -409.69275 0 1045300 -409.69275 -409.69275 -0.061355642 -0.15099136 0.034252403 -0.067327971 -409.69275 0 1045400 -409.69275 -409.69275 -0.033787744 -0.029770122 -0.03545422 -0.03613889 -409.69275 0 1045500 -409.69275 -409.69275 -0.0001982178 1.9194695e-05 0.00025141822 -0.00086526631 -409.69275 0 1045600 -409.69275 -409.69275 -5.6890659e-08 7.4650405e-07 -8.2772611e-07 -8.9449917e-08 -409.69275 0 1045653 -409.69275 -409.69275 1.2135398e-07 1.1634247e-07 1.1881895e-07 1.2890052e-07 -409.69275 0 Loop time of 0.450181 on 1 procs for 590 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 = -409.690683809 -409.692747486 -409.692747486 Force two-norm initial, final = 0.646335 2.10619e-10 Force max component initial, final = 0.61447 1.10493e-10 Final line search alpha, max atom move = 1 1.10493e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3762 | 0.3762 | 0.3762 | 0.0 | 83.57 Neigh | 0.014963 | 0.014963 | 0.014963 | 0.0 | 3.32 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 3.29 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04356 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1045653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045653 -409.65508 -409.65508 161.42967 -52.161255 -4.4448415 540.89511 -409.65508 0 1045700 -409.65621 -409.65621 -7.0913016 29.226438 -33.283406 -17.216937 -409.65621 0 1045800 -409.65625 -409.65625 0.9335053 3.5783123 -1.6763908 0.89859449 -409.65625 0 1045900 -409.65626 -409.65626 -0.63417598 -1.2898738 -0.19584107 -0.41681308 -409.65626 0 1046000 -409.65626 -409.65626 0.11966926 0.26674486 -0.1302444 0.22250733 -409.65626 0 1046100 -409.65626 -409.65626 0.12993618 0.1212639 0.31527697 -0.046732321 -409.65626 0 1046200 -409.65626 -409.65626 -0.051406896 -0.046782064 0.017835669 -0.12527429 -409.65626 0 1046300 -409.65626 -409.65626 -0.00053187469 -0.004493277 -0.0041385319 0.0070361848 -409.65626 0 1046400 -409.65626 -409.65626 0.00046848741 0.034657527 -0.03235926 -0.00089280547 -409.65626 0 1046500 -409.65626 -409.65626 4.2543325e-06 4.4791793e-06 4.1652683e-06 4.1185499e-06 -409.65626 0 1046600 -409.65626 -409.65626 1.9299038e-07 2.2750804e-07 2.2532427e-07 1.2613882e-07 -409.65626 0 1046692 -409.65626 -409.65626 3.6983277e-10 -4.9799701e-09 1.2868331e-08 -6.7788622e-09 -409.65626 0 Loop time of 0.802375 on 1 procs for 1039 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 = -409.655079105 -409.656255486 -409.656255486 Force two-norm initial, final = 0.486461 1.40809e-11 Force max component initial, final = 0.463783 1.10356e-11 Final line search alpha, max atom move = 1 1.10356e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66966 | 0.66966 | 0.66966 | 0.0 | 83.46 Neigh | 0.027146 | 0.027146 | 0.027146 | 0.0 | 3.38 Comm | 0.026564 | 0.026564 | 0.026564 | 0.0 | 3.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.03 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.12 Other | | 0.07777 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1046692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046692 -409.63092 -409.63092 112.13123 -19.072831 -8.1760422 363.64255 -409.63092 0 1046700 -409.63133 -409.63133 172.32367 66.161623 188.98826 261.82112 -409.63133 0 1046800 -409.63145 -409.63145 1.6448248 0.13678124 3.2183704 1.5793227 -409.63145 0 1046900 -409.63146 -409.63146 0.45801646 0.58272284 1.4071306 -0.61580411 -409.63146 0 1047000 -409.63146 -409.63146 0.30046831 0.66582222 0.045625436 0.18995727 -409.63146 0 1047100 -409.63146 -409.63146 -0.031007056 -0.027141259 -0.024219891 -0.041660016 -409.63146 0 1047200 -409.63146 -409.63146 -0.0017341328 -0.0033925322 -0.013837967 0.012028101 -409.63146 0 1047300 -409.63146 -409.63146 -5.0577998e-07 -1.2838134e-05 -6.7305763e-06 1.805137e-05 -409.63146 0 1047400 -409.63146 -409.63146 2.3377888e-07 1.2951612e-07 2.7676427e-07 2.9505625e-07 -409.63146 0 1047451 -409.63146 -409.63146 4.3250004e-08 9.8623671e-08 5.0161252e-08 -1.9034912e-08 -409.63146 0 Loop time of 0.575488 on 1 procs for 759 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 = -409.630923201 -409.63145852 -409.63145852 Force two-norm initial, final = 0.32608 1.01251e-10 Force max component initial, final = 0.311848 8.45865e-11 Final line search alpha, max atom move = 1 8.45865e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48313 | 0.48313 | 0.48313 | 0.0 | 83.95 Neigh | 0.017146 | 0.017146 | 0.017146 | 0.0 | 2.98 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.31 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05526 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1047451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047451 -409.61913 -409.61913 60.14902 2.9638408 -8.0532519 185.53647 -409.61913 0 1047500 -409.61927 -409.61927 4.1463098 7.2095588 2.4050433 2.8243273 -409.61927 0 1047600 -409.61927 -409.61927 -0.48174407 -2.3954383 1.0503659 -0.10015982 -409.61927 0 1047700 -409.61927 -409.61927 -0.092602506 -0.045650359 -0.21424792 -0.017909238 -409.61927 0 1047800 -409.61927 -409.61927 -0.0091870576 -0.029966094 -0.010927336 0.013332257 -409.61927 0 1047900 -409.61927 -409.61927 -3.5624282e-06 -2.7953522e-06 -3.0928606e-06 -4.7990717e-06 -409.61927 0 1048000 -409.61927 -409.61927 -2.1301187e-08 -3.7556594e-08 -9.486199e-09 -1.6860768e-08 -409.61927 0 1048021 -409.61927 -409.61927 2.5865697e-09 -4.817783e-09 -5.1187498e-09 1.7696242e-08 -409.61927 0 Loop time of 0.421404 on 1 procs for 570 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 = -409.619125966 -409.619268291 -409.619268291 Force two-norm initial, final = 0.166268 2.76079e-11 Force max component initial, final = 0.159127 1.51771e-11 Final line search alpha, max atom move = 1 1.51771e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35888 | 0.35888 | 0.35888 | 0.0 | 85.16 Neigh | 0.0077279 | 0.0077279 | 0.0077279 | 0.0 | 1.83 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.12 Other | | 0.04056 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1048021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048021 -409.62045 -409.62045 6.5118419 17.747113 -7.3316384 9.1200505 -409.62045 0 1048100 -409.62046 -409.62046 -0.090437828 -0.79358219 0.89262338 -0.37035467 -409.62046 0 1048200 -409.62046 -409.62046 -0.017259884 -0.01725463 -0.041036834 0.0065118123 -409.62046 0 1048300 -409.62046 -409.62046 -0.0032680217 0.0045405348 -0.0028184403 -0.01152616 -409.62046 0 1048400 -409.62046 -409.62046 8.8225563e-07 0.00024089025 0.00027879815 -0.00051704163 -409.62046 0 1048500 -409.62046 -409.62046 2.4145758e-09 -1.589182e-08 1.1642926e-08 1.1492621e-08 -409.62046 0 1048564 -409.62046 -409.62046 4.7062951e-09 2.0764448e-09 5.0456976e-09 6.9967428e-09 -409.62046 0 Loop time of 0.396752 on 1 procs for 543 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 = -409.620450388 -409.620460119 -409.620460119 Force two-norm initial, final = 0.0223108 9.18568e-12 Force max component initial, final = 0.0152218 6.00115e-12 Final line search alpha, max atom move = 1 6.00115e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34063 | 0.34063 | 0.34063 | 0.0 | 85.85 Neigh | 0.0042038 | 0.0042038 | 0.0042038 | 0.0 | 1.06 Comm | 0.012767 | 0.012767 | 0.012767 | 0.0 | 3.22 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.13 Other | | 0.03857 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1048564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048564 -409.6346 -409.6346 -47.187093 28.185228 -5.7449379 -164.00157 -409.6346 0 1048600 -409.63473 -409.63473 3.5878809 8.5148047 5.2451532 -2.9963153 -409.63473 0 1048700 -409.63474 -409.63474 -0.62614597 -2.7573469 0.36177982 0.51712917 -409.63474 0 1048800 -409.63474 -409.63474 0.24273633 0.41716271 -0.35624489 0.66729116 -409.63474 0 1048900 -409.63474 -409.63474 0.012449759 -0.04026817 0.07753396 8.3487629e-05 -409.63474 0 1049000 -409.63474 -409.63474 -0.058692868 -0.066562808 -0.050823991 -0.058691805 -409.63474 0 1049100 -409.63474 -409.63474 -5.6745085e-05 -0.00048483624 0.00046585754 -0.00015125656 -409.63474 0 1049139 -409.63474 -409.63474 6.1789522e-06 0.00076385735 -0.00051786661 -0.00022745389 -409.63474 0 Loop time of 0.442211 on 1 procs for 575 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 = -409.634602396 -409.634739908 -409.634739908 Force two-norm initial, final = 0.150813 8.42712e-07 Force max component initial, final = 0.140666 6.55124e-07 Final line search alpha, max atom move = 1 6.55124e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37042 | 0.37042 | 0.37042 | 0.0 | 83.77 Neigh | 0.014058 | 0.014058 | 0.014058 | 0.0 | 3.18 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 3.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04263 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15699 ave 15699 max 15699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15699 Ave neighs/atom = 135.336 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 : 1049139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049139 -409.66039 -409.66039 -99.404569 40.76182 -3.5826837 -335.39284 -409.66039 0 1049200 -409.66089 -409.66089 -0.82737814 -6.355893 8.6303793 -4.7566207 -409.66089 0 1049300 -409.6609 -409.6609 1.2427515 -1.0957928 0.87214782 3.9518996 -409.6609 0 1049400 -409.6609 -409.6609 1.6604823 3.2178064 2.2312805 -0.46763996 -409.6609 0 1049500 -409.6609 -409.6609 -0.63596948 -0.66820145 -4.3972749 3.1575679 -409.6609 0 1049600 -409.6609 -409.6609 0.086903162 0.066571343 -0.0044220341 0.19856018 -409.6609 0 1049700 -409.6609 -409.6609 -0.0012396008 -0.001389434 -0.0010403125 -0.0012890559 -409.6609 0 1049800 -409.6609 -409.6609 5.7475312e-06 3.6761338e-06 4.0317468e-06 9.5347129e-06 -409.6609 0 1049875 -409.6609 -409.6609 -3.286914e-07 -3.2895603e-07 -3.2084467e-07 -3.3627349e-07 -409.6609 0 Loop time of 0.565727 on 1 procs for 736 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 = -409.660386805 -409.660901812 -409.660901812 Force two-norm initial, final = 0.303967 4.99818e-10 Force max component initial, final = 0.287656 2.88421e-10 Final line search alpha, max atom move = 1 2.88421e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47699 | 0.47699 | 0.47699 | 0.0 | 84.32 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.54 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 3.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Other | | 0.05502 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1049875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049875 -409.69685 -409.69685 -150.75681 62.594998 -4.941153 -509.92429 -409.69685 0 1049900 -409.69791 -409.69791 56.915389 24.281409 69.813173 76.651585 -409.69791 0 1050000 -409.69799 -409.69799 -4.8473946 -4.2266304 -2.0977407 -8.2178126 -409.69799 0 1050100 -409.69799 -409.69799 -0.2389772 -0.84486154 -0.17527629 0.30320623 -409.69799 0 1050200 -409.69799 -409.69799 -0.014397392 0.045469982 -0.013405888 -0.07525627 -409.69799 0 1050300 -409.69799 -409.69799 -0.00019240459 -0.00016055048 -0.00023238476 -0.00018427854 -409.69799 0 1050388 -409.69799 -409.69799 -3.7991103e-06 -7.6131729e-06 -6.8547434e-07 -3.0986838e-06 -409.69799 0 Loop time of 0.418667 on 1 procs for 513 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 = -409.696847314 -409.697992945 -409.697992945 Force two-norm initial, final = 0.460487 7.08975e-09 Force max component initial, final = 0.437305 6.52764e-09 Final line search alpha, max atom move = 1 6.52764e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34195 | 0.34195 | 0.34195 | 0.0 | 81.68 Neigh | 0.022653 | 0.022653 | 0.022653 | 0.0 | 5.41 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.13 Other | | 0.03941 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 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 : 1050388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050388 -409.74415 -409.74415 -207.97128 81.72996 -13.732903 -691.9109 -409.74415 0 1050400 -409.74586 -409.74586 -20.966415 -35.929989 -13.294033 -13.675223 -409.74586 0 1050500 -409.7462 -409.7462 0.77318634 -5.0220153 2.0262383 5.315336 -409.7462 0 1050600 -409.74621 -409.74621 -1.8427421 -0.29624118 0.97208725 -6.2040723 -409.74621 0 1050700 -409.74621 -409.74621 -0.91533806 -1.6672713 -1.9004854 0.8217425 -409.74621 0 1050800 -409.74622 -409.74622 0.023011436 0.11516659 0.024235456 -0.070367741 -409.74622 0 1050900 -409.74622 -409.74622 0.085484183 0.19576758 0.10585254 -0.045167563 -409.74622 0 1051000 -409.74622 -409.74622 0.015097662 0.0080136471 0.014911718 0.022367619 -409.74622 0 1051100 -409.74622 -409.74622 0.0013040644 0.001276946 0.0013141956 0.0013210516 -409.74622 0 1051200 -409.74622 -409.74622 8.4506633e-08 6.6544214e-08 9.9248012e-08 8.7727673e-08 -409.74622 0 1051238 -409.74622 -409.74622 5.1132296e-09 1.2244563e-08 -3.7796006e-09 6.8747261e-09 -409.74622 0 Loop time of 0.684123 on 1 procs for 850 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 = -409.744149013 -409.746215024 -409.746215024 Force two-norm initial, final = 0.62282 1.9848e-11 Force max component initial, final = 0.593287 1.04962e-11 Final line search alpha, max atom move = 1 1.04962e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55011 | 0.55011 | 0.55011 | 0.0 | 80.41 Neigh | 0.046506 | 0.046506 | 0.046506 | 0.0 | 6.80 Comm | 0.023314 | 0.023314 | 0.023314 | 0.0 | 3.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.06322 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 108 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 : 1051238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051238 -409.80343 -409.80343 -267.73955 92.31079 -25.728835 -869.80061 -409.80343 0 1051300 -409.80655 -409.80655 -20.078011 -59.776565 -20.76593 20.308462 -409.80655 0 1051400 -409.80667 -409.80667 -0.39256537 -0.94120686 -1.4219084 1.1854192 -409.80667 0 1051500 -409.80668 -409.80668 -1.8743005 -1.5370658 -2.0942299 -1.9916057 -409.80668 0 1051600 -409.80668 -409.80668 0.12717569 0.81391055 -0.71408782 0.28170435 -409.80668 0 1051700 -409.80668 -409.80668 0.0044711459 0.0021130432 0.0007858449 0.01051455 -409.80668 0 1051800 -409.80668 -409.80668 2.1789375e-05 -0.00014316268 -3.4358703e-05 0.00024288951 -409.80668 0 1051829 -409.80668 -409.80668 -4.1114509e-06 -1.576205e-07 -5.6119673e-06 -6.5647647e-06 -409.80668 0 Loop time of 0.488065 on 1 procs for 591 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 = -409.803430169 -409.806678748 -409.806678748 Force two-norm initial, final = 0.780874 2.94539e-08 Force max component initial, final = 0.745668 6.7092e-09 Final line search alpha, max atom move = 1 6.7092e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38433 | 0.38433 | 0.38433 | 0.0 | 78.74 Neigh | 0.042307 | 0.042307 | 0.042307 | 0.0 | 8.67 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 3.45 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.11 Other | | 0.04395 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1051829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051829 -409.87552 -409.87552 -312.32776 108.4302 -30.365501 -1015.048 -409.87552 0 1051900 -409.87991 -409.87991 -14.696266 -52.356925 11.423702 -3.155576 -409.87991 0 1052000 -409.88 -409.88 0.15043583 -0.10769646 0.40228688 0.15671706 -409.88 0 1052100 -409.88 -409.88 -0.55513353 -0.84255116 -0.22207413 -0.60077531 -409.88 0 1052200 -409.88 -409.88 -0.056004888 -0.20284999 -0.24203878 0.27687411 -409.88 0 1052300 -409.88 -409.88 0.54827386 0.13412199 0.90774335 0.60295626 -409.88 0 1052400 -409.88 -409.88 0.00042329903 0.0004147839 -0.00031054727 0.0011656605 -409.88 0 1052500 -409.88 -409.88 0.00043832669 0.0016430999 0.00035753709 -0.00068565687 -409.88 0 1052600 -409.88 -409.88 7.8040639e-07 7.5908456e-07 8.3140047e-07 7.5073413e-07 -409.88 0 1052689 -409.88 -409.88 -6.1217862e-10 -2.125147e-09 -7.0952962e-10 9.9814073e-10 -409.88 0 Loop time of 0.750538 on 1 procs for 860 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 = -409.875523374 -409.880002274 -409.880002274 Force two-norm initial, final = 0.911274 3.18872e-12 Force max component initial, final = 0.869956 1.82055e-12 Final line search alpha, max atom move = 1 1.82055e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6299 | 0.6299 | 0.6299 | 0.0 | 83.93 Neigh | 0.034478 | 0.034478 | 0.034478 | 0.0 | 4.59 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 2.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.0628 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1052689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052689 -409.95949 -409.95949 -333.55106 130.62262 -24.808044 -1106.4677 -409.95949 0 1052700 -409.964 -409.964 118.9825 121.66126 145.54425 89.741998 -409.964 0 1052800 -409.96494 -409.96494 -6.2933902 -11.590477 -12.394982 5.1052883 -409.96494 0 1052900 -409.96496 -409.96496 -4.2810927 1.1732552 -4.3721355 -9.6443979 -409.96496 0 1053000 -409.96498 -409.96498 -8.6774677 -5.3102875 -15.785204 -4.936912 -409.96498 0 1053100 -409.96498 -409.96498 -0.23430369 -0.14754135 -0.38268419 -0.17268553 -409.96498 0 1053200 -409.96498 -409.96498 -0.0013770105 -0.0047407059 0.005430117 -0.0048204426 -409.96498 0 1053300 -409.96498 -409.96498 -1.6204263e-05 -2.4837163e-06 -5.577778e-05 9.6487075e-06 -409.96498 0 1053400 -409.96498 -409.96498 -1.0134758e-05 -1.1830239e-05 -1.0427929e-05 -8.1461072e-06 -409.96498 0 1053500 -409.96498 -409.96498 3.915989e-09 5.5273066e-09 1.3712764e-08 -7.492104e-09 -409.96498 0 1053514 -409.96498 -409.96498 4.4625179e-09 2.911314e-09 -4.3846316e-09 1.4860871e-08 -409.96498 0 Loop time of 0.678384 on 1 procs for 825 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 = -409.959492628 -409.964978192 -409.964978192 Force two-norm initial, final = 0.995755 1.76878e-11 Force max component initial, final = 0.948019 1.27349e-11 Final line search alpha, max atom move = 1 1.27349e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54517 | 0.54517 | 0.54517 | 0.0 | 80.36 Neigh | 0.045889 | 0.045889 | 0.045889 | 0.0 | 6.76 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 3.40 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.12 Other | | 0.06326 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 110 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 : 1053514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053514 -410.05235 -410.05235 -341.46302 137.57637 -17.532271 -1144.4331 -410.05235 0 1053600 -410.05838 -410.05838 -3.7922197 13.10781 -32.149969 7.6655001 -410.05838 0 1053700 -410.05848 -410.05848 2.3519845 1.6291974 2.0212079 3.4055482 -410.05848 0 1053800 -410.05848 -410.05848 -0.26337207 -0.26949557 -0.8513998 0.33077915 -410.05848 0 1053900 -410.05848 -410.05848 0.023311249 0.11546275 -0.01937937 -0.026149631 -410.05848 0 1054000 -410.05848 -410.05848 0.033198294 0.21088406 0.087531323 -0.1988205 -410.05848 0 1054100 -410.05848 -410.05848 0.007075122 0.10838043 0.0041136105 -0.091268676 -410.05848 0 1054200 -410.05848 -410.05848 0.00052074211 0.0012566718 0.00077979127 -0.00047423679 -410.05848 0 1054300 -410.05848 -410.05848 -9.8650965e-06 1.0656629e-05 -4.1713524e-05 1.4616062e-06 -410.05848 0 1054400 -410.05848 -410.05848 1.0983149e-09 3.7884318e-08 -3.6620685e-08 2.0313121e-09 -410.05848 0 1054405 -410.05848 -410.05848 1.8864409e-08 1.9474481e-08 1.4953526e-08 2.2165219e-08 -410.05848 0 Loop time of 0.713978 on 1 procs for 891 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 = -410.052352392 -410.058484874 -410.058484874 Force two-norm initial, final = 1.03259 3.43485e-11 Force max component initial, final = 0.980237 1.89889e-11 Final line search alpha, max atom move = 1 1.89889e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5794 | 0.5794 | 0.5794 | 0.0 | 81.15 Neigh | 0.042956 | 0.042956 | 0.042956 | 0.0 | 6.02 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 3.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.12 Other | | 0.06641 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1054405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054405 -410.14972 -410.14972 -346.74442 110.45093 -14.448229 -1136.236 -410.14972 0 1054500 -410.15605 -410.15605 13.121265 -4.086766 19.60238 23.84818 -410.15605 0 1054600 -410.15607 -410.15607 0.071842464 0.402375 0.44585985 -0.63270745 -410.15607 0 1054700 -410.15607 -410.15607 -0.0048235712 -0.023131035 0.004044499 0.0046158223 -410.15607 0 1054800 -410.15607 -410.15607 0.0021696977 0.011373732 0.0069360553 -0.011800694 -410.15607 0 1054900 -410.15607 -410.15607 3.7917495e-07 2.267723e-06 3.6116658e-06 -4.7418639e-06 -410.15607 0 1055000 -410.15607 -410.15607 -1.0702576e-08 -6.7955393e-08 1.984173e-08 1.6005937e-08 -410.15607 0 1055037 -410.15607 -410.15607 1.1969168e-08 1.0912295e-08 1.7360928e-08 7.6342797e-09 -410.15607 0 Loop time of 0.497101 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 = -410.149720476 -410.156067656 -410.156067656 Force two-norm initial, final = 1.02572 1.98269e-11 Force max component initial, final = 0.972911 1.48611e-11 Final line search alpha, max atom move = 1 1.48611e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41031 | 0.41031 | 0.41031 | 0.0 | 82.54 Neigh | 0.022758 | 0.022758 | 0.022758 | 0.0 | 4.58 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.30 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.04694 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1055037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055037 -410.24613 -410.24613 -342.54338 58.224021 -7.3324897 -1078.5217 -410.24613 0 1055100 -410.25199 -410.25199 -11.298126 -18.07187 18.557653 -34.380162 -410.25199 0 1055200 -410.25211 -410.25211 -0.50697138 5.5122684 -8.4464348 1.4132523 -410.25211 0 1055300 -410.25211 -410.25211 -0.3150751 -1.3872425 0.88545893 -0.44344169 -410.25211 0 1055400 -410.25211 -410.25211 4.0529504e-05 0.0001338496 3.565126e-05 -4.7912349e-05 -410.25211 0 1055500 -410.25211 -410.25211 5.2793977e-07 5.0942866e-07 9.0326142e-07 1.7112924e-07 -410.25211 0 1055596 -410.25211 -410.25211 5.1644621e-09 3.5975476e-09 6.868125e-09 5.0277137e-09 -410.25211 0 Loop time of 0.466778 on 1 procs for 559 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 = -410.246129693 -410.25210775 -410.25210775 Force two-norm initial, final = 0.973089 9.51338e-12 Force max component initial, final = 0.923211 5.87739e-12 Final line search alpha, max atom move = 1 5.87739e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37424 | 0.37424 | 0.37424 | 0.0 | 80.18 Neigh | 0.031932 | 0.031932 | 0.031932 | 0.0 | 6.84 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 3.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.0437 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1055596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055596 -410.33484 -410.33484 -316.13899 -3.3104433 15.31554 -960.42206 -410.33484 0 1055600 -410.33749 -410.33749 -1072.7711 -1479.0749 -1408.9875 -330.25081 -410.33749 0 1055700 -410.33974 -410.33974 -1.7365337 4.2075456 -4.4767006 -4.940446 -410.33974 0 1055800 -410.33975 -410.33975 0.40043232 1.7956659 -1.1300196 0.53565064 -410.33975 0 1055900 -410.33975 -410.33975 -0.010201938 0.41190324 -0.53051924 0.088010187 -410.33975 0 1056000 -410.33975 -410.33975 0.0033287256 0.073566257 -0.046152185 -0.017427895 -410.33975 0 1056100 -410.33975 -410.33975 -0.00051594023 -0.00028620957 -0.00071245477 -0.00054915637 -410.33975 0 1056200 -410.33975 -410.33975 -5.3998306e-07 -4.3293212e-07 -4.3096282e-07 -7.5605425e-07 -410.33975 0 1056300 -410.33975 -410.33975 5.5646613e-09 -4.0744091e-08 -2.73401e-08 8.4778175e-08 -410.33975 0 1056387 -410.33975 -410.33975 -8.3792935e-09 -9.7581532e-09 -8.5977564e-09 -6.7819709e-09 -410.33975 0 Loop time of 0.629042 on 1 procs for 791 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 = -410.334842468 -410.339746079 -410.339746079 Force two-norm initial, final = 0.867008 1.53883e-11 Force max component initial, final = 0.821879 8.34693e-12 Final line search alpha, max atom move = 1 8.34693e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51365 | 0.51365 | 0.51365 | 0.0 | 81.66 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 5.45 Comm | 0.021262 | 0.021262 | 0.021262 | 0.0 | 3.38 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.05894 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 82 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 : 1056387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056387 -410.40819 -410.40819 -260.7966 -68.660013 56.822621 -770.55239 -410.40819 0 1056400 -410.41089 -410.41089 5.4062386 53.96507 32.808157 -70.554511 -410.41089 0 1056500 -410.41142 -410.41142 -2.7944632 -4.40658 -2.0466634 -1.9301462 -410.41142 0 1056600 -410.41143 -410.41143 -1.3013386 -0.43424202 -1.5215603 -1.9482135 -410.41143 0 1056700 -410.41143 -410.41143 -0.20167534 -0.25328856 -0.31970739 -0.032030063 -410.41143 0 1056800 -410.41144 -410.41144 -0.14237688 -0.22114547 -0.027123197 -0.17886198 -410.41144 0 1056900 -410.41144 -410.41144 -0.036679369 -0.033275746 -0.023415976 -0.053346385 -410.41144 0 1057000 -410.41144 -410.41144 -0.022692223 -0.044615599 -0.0088410781 -0.014619992 -410.41144 0 1057100 -410.41144 -410.41144 -0.00056461682 -0.0025148211 -0.0024768897 0.0032978604 -410.41144 0 1057200 -410.41144 -410.41144 -2.9646809e-06 -4.1653496e-06 -4.235484e-06 -4.9320903e-07 -410.41144 0 1057300 -410.41144 -410.41144 -1.3826698e-08 -4.1097115e-08 1.3583318e-08 -1.3966296e-08 -410.41144 0 1057305 -410.41144 -410.41144 2.0270877e-08 5.1927815e-08 1.8928252e-09 6.9919904e-09 -410.41144 0 Loop time of 0.724885 on 1 procs for 918 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 = -410.408194179 -410.411435167 -410.411435167 Force two-norm initial, final = 0.700761 4.56022e-11 Force max component initial, final = 0.659226 4.4412e-11 Final line search alpha, max atom move = 1 4.4412e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60652 | 0.60652 | 0.60652 | 0.0 | 83.67 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.33 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 3.25 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.12 Other | | 0.06962 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 58 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 : 1057305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057305 -410.459 -410.459 -177.93144 -135.84755 112.55652 -510.50329 -410.459 0 1057400 -410.46048 -410.46048 -21.802062 -33.290827 -10.335475 -21.779886 -410.46048 0 1057500 -410.46049 -410.46049 4.4284657 3.3636365 6.7995526 3.1222078 -410.46049 0 1057600 -410.46049 -410.46049 0.60183254 0.95718962 0.30391091 0.54439708 -410.46049 0 1057700 -410.46049 -410.46049 0.77620133 0.69516807 0.80027805 0.83315787 -410.46049 0 1057800 -410.46049 -410.46049 -0.00054583615 0.00069853343 -0.0028851201 0.00054907822 -410.46049 0 1057900 -410.46049 -410.46049 -3.2996252e-05 -2.6371581e-05 -4.0211343e-05 -3.2405831e-05 -410.46049 0 1057903 -410.46049 -410.46049 1.9614926e-06 -1.1915404e-06 1.9962575e-06 5.0797606e-06 -410.46049 0 Loop time of 0.472978 on 1 procs for 598 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 = -410.459002141 -410.460486686 -410.460486686 Force two-norm initial, final = 0.486873 9.53716e-09 Force max component initial, final = 0.436656 4.34543e-09 Final line search alpha, max atom move = 1 4.34543e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39772 | 0.39772 | 0.39772 | 0.0 | 84.09 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 2.82 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.25 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.04588 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1057903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057903 -410.48281 -410.48281 -79.785816 -200.92345 171.90065 -210.33464 -410.48281 0 1058000 -410.48313 -410.48313 -0.066203997 1.1922302 -2.9263579 1.5355157 -410.48313 0 1058100 -410.48313 -410.48313 -1.9716185 -2.5068504 -1.3784095 -2.0295955 -410.48313 0 1058200 -410.48313 -410.48313 -1.0016943 -1.0457491 -0.63265606 -1.3266777 -410.48313 0 1058300 -410.48313 -410.48313 -0.04100488 -0.066773679 -0.043964982 -0.01227598 -410.48313 0 1058400 -410.48313 -410.48313 -0.0028733806 -0.0033884908 -0.0023583168 -0.0028733341 -410.48313 0 1058500 -410.48313 -410.48313 -4.331015e-05 -2.8865234e-05 -5.3355501e-05 -4.7709716e-05 -410.48313 0 1058600 -410.48313 -410.48313 -9.8026553e-09 1.4375329e-08 -1.0173239e-08 -3.3610055e-08 -410.48313 0 1058645 -410.48313 -410.48313 -2.1416498e-08 -1.3747279e-08 -2.0034502e-08 -3.0467714e-08 -410.48313 0 Loop time of 0.593526 on 1 procs for 742 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 = -410.482806092 -410.483126883 -410.483126883 Force two-norm initial, final = 0.297508 3.42123e-11 Force max component initial, final = 0.179883 2.60578e-11 Final line search alpha, max atom move = 1 2.60578e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 85.36 Neigh | 0.0079863 | 0.0079863 | 0.0079863 | 0.0 | 1.35 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 3.21 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.05895 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1058645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058645 -410.47969 -410.47969 13.624192 -259.14419 222.13911 77.877646 -410.47969 0 1058700 -410.47978 -410.47978 -1.8003477 -3.398867 -0.86796009 -1.1342159 -410.47978 0 1058800 -410.47978 -410.47978 -3.6986954 -6.6694821 -3.0293735 -1.3972305 -410.47978 0 1058900 -410.47978 -410.47978 0.037948085 0.031306894 0.049309567 0.033227793 -410.47978 0 1059000 -410.47978 -410.47978 0.00043509212 0.00057590907 0.00043420656 0.00029516074 -410.47978 0 1059100 -410.47978 -410.47978 8.8300965e-08 4.6186012e-07 -2.00516e-07 3.5587824e-09 -410.47978 0 1059191 -410.47978 -410.47978 1.7188287e-09 -1.2320799e-08 -3.9473428e-09 2.1424628e-08 -410.47978 0 Loop time of 0.426211 on 1 procs for 546 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 = -410.479685143 -410.479779877 -410.479779877 Force two-norm initial, final = 0.300791 2.38329e-11 Force max component initial, final = 0.221613 1.83212e-11 Final line search alpha, max atom move = 1 1.83212e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3631 | 0.3631 | 0.3631 | 0.0 | 85.19 Neigh | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 1.72 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 3.19 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.13 Other | | 0.04157 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1059191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059191 -410.45406 -410.45406 84.577789 -306.07148 253.37974 306.42512 -410.45406 0 1059200 -410.4545 -410.4545 -108.71814 -0.80926808 -222.07234 -103.27281 -410.4545 0 1059300 -410.4546 -410.4546 -0.41933253 0.05478231 -1.3125409 -0.00023897766 -410.4546 0 1059400 -410.45461 -410.45461 -0.58798314 -0.55595239 -0.67626791 -0.53172911 -410.45461 0 1059447 -410.45461 -410.45461 0.090136027 0.076379816 0.091976948 0.10205132 -410.45461 0 Loop time of 0.208592 on 1 procs for 256 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 = -410.454060005 -410.454605178 -410.454605178 Force two-norm initial, final = 0.43869 0.000134975 Force max component initial, final = 0.262049 8.72646e-05 Final line search alpha, max atom move = 1 8.72646e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16694 | 0.16694 | 0.16694 | 0.0 | 80.03 Neigh | 0.015225 | 0.015225 | 0.015225 | 0.0 | 7.30 Comm | 0.0071068 | 0.0071068 | 0.0071068 | 0.0 | 3.41 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.12 Other | | 0.01899 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1059447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059447 -410.41268 -410.41268 129.18197 -333.45656 262.97512 458.02734 -410.41268 0 1059500 -410.4138 -410.4138 -72.719252 -45.296932 -95.304447 -77.556375 -410.4138 0 1059600 -410.41383 -410.41383 -1.5650289 -4.5391752 0.91339532 -1.0693067 -410.41383 0 1059700 -410.41383 -410.41383 2.0307363 2.8213254 1.5163736 1.7545099 -410.41383 0 1059800 -410.41383 -410.41383 0.027866401 0.27694513 -0.83935076 0.64600483 -410.41383 0 1059900 -410.41383 -410.41383 -0.012624136 -0.042617837 -0.022426449 0.027171878 -410.41383 0 1060000 -410.41383 -410.41383 0.00023954689 0.0001996464 0.00023369679 0.00028529747 -410.41383 0 1060100 -410.41383 -410.41383 2.8751986e-09 8.4634997e-08 4.5895294e-08 -1.219047e-07 -410.41383 0 1060200 -410.41383 -410.41383 -5.1095274e-08 -1.0418836e-07 -3.0331085e-09 -4.6064355e-08 -410.41383 0 1060245 -410.41383 -410.41383 1.2766163e-08 6.7830045e-08 1.7832589e-08 -4.7364146e-08 -410.41383 0 Loop time of 0.613466 on 1 procs for 798 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 = -410.41267852 -410.413826584 -410.413826584 Force two-norm initial, final = 0.552012 7.3236e-11 Force max component initial, final = 0.39172 5.80335e-11 Final line search alpha, max atom move = 1 5.80335e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 83.35 Neigh | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.46 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.58 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.12 Other | | 0.05807 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1060245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060245 -410.36266 -410.36266 156.51806 -328.69891 254.58566 543.66743 -410.36266 0 1060300 -410.36419 -410.36419 -2.3539712 -3.0590004 1.3204634 -5.3233765 -410.36419 0 1060400 -410.36422 -410.36422 -0.96888098 -0.023872897 -2.8585884 -0.024181694 -410.36422 0 1060500 -410.36422 -410.36422 -0.21819355 -0.16894446 -0.33686448 -0.14877171 -410.36422 0 1060600 -410.36422 -410.36422 0.45890396 0.46607469 0.37829368 0.5323435 -410.36422 0 1060700 -410.36422 -410.36422 -0.073856568 -0.068200463 -0.079676981 -0.07369226 -410.36422 0 1060800 -410.36422 -410.36422 -0.0002629684 -7.0762471e-05 0.001186598 -0.0019047407 -410.36422 0 1060845 -410.36422 -410.36422 0.00028335164 0.0025934457 -0.0021410351 0.00039764434 -410.36422 0 Loop time of 0.487883 on 1 procs for 600 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 = -410.362659176 -410.364216186 -410.364216186 Force two-norm initial, final = 0.608273 2.95445e-06 Force max component initial, final = 0.465005 2.21909e-06 Final line search alpha, max atom move = 1 2.21909e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40636 | 0.40636 | 0.40636 | 0.0 | 83.29 Neigh | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.73 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 3.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.04701 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1060845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060845 -410.31051 -410.31051 177.22404 -280.20168 232.61705 579.25675 -410.31051 0 1060900 -410.31214 -410.31214 -15.503988 -29.387098 -17.746855 0.62199052 -410.31214 0 1061000 -410.31218 -410.31218 -0.067328351 0.35312895 0.67314643 -1.2282604 -410.31218 0 1061100 -410.31218 -410.31218 0.0059171268 -0.0099049922 -0.01028205 0.037938423 -410.31218 0 1061200 -410.31218 -410.31218 0.0036628883 0.0038129673 0.0035831708 0.003592527 -410.31218 0 1061293 -410.31218 -410.31218 -5.7246429e-07 -9.0592426e-06 -6.9218236e-05 7.6560085e-05 -410.31218 0 Loop time of 0.374894 on 1 procs for 448 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 = -410.310510082 -410.312183007 -410.312183007 Force two-norm initial, final = 0.61006 1.13061e-07 Force max component initial, final = 0.4955 6.54819e-08 Final line search alpha, max atom move = 1 6.54819e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30141 | 0.30141 | 0.30141 | 0.0 | 80.40 Neigh | 0.02468 | 0.02468 | 0.02468 | 0.0 | 6.58 Comm | 0.012896 | 0.012896 | 0.012896 | 0.0 | 3.44 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.11 Other | | 0.03543 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1061293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061293 -410.2616 -410.2616 195.11289 -188.00083 201.61186 571.72763 -410.2616 0 1061300 -410.26272 -410.26272 -14.325392 -37.351088 -31.787742 26.162655 -410.26272 0 1061400 -410.26312 -410.26312 10.666106 13.660143 -1.6166865 19.954862 -410.26312 0 1061500 -410.26313 -410.26313 0.59491544 -0.35916379 0.61189603 1.5320141 -410.26313 0 1061600 -410.26313 -410.26313 -0.1232175 0.18530469 -0.63509394 0.080136737 -410.26313 0 1061700 -410.26313 -410.26313 -0.0013339408 -0.0013097357 -0.0037522254 0.0010601389 -410.26313 0 1061800 -410.26313 -410.26313 -1.3756306e-06 -5.5378436e-07 8.0092314e-08 -3.6531999e-06 -410.26313 0 1061900 -410.26313 -410.26313 -4.275992e-09 -3.7286883e-08 2.7386143e-08 -2.9272362e-09 -410.26313 0 1061962 -410.26313 -410.26313 -2.7724337e-08 -4.971017e-08 -2.4031519e-08 -9.4313239e-09 -410.26313 0 Loop time of 0.529254 on 1 procs for 669 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 = -410.261599423 -410.263126619 -410.263126619 Force two-norm initial, final = 0.567105 4.85361e-11 Force max component initial, final = 0.489122 4.25411e-11 Final line search alpha, max atom move = 1 4.25411e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42865 | 0.42865 | 0.42865 | 0.0 | 80.99 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 5.36 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 3.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.05389 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1061962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061962 -410.21992 -410.21992 203.93762 -75.643497 165.40373 522.05264 -410.21992 0 1062000 -410.22107 -410.22107 25.329601 15.954621 10.596275 49.437907 -410.22107 0 1062100 -410.22111 -410.22111 -0.13007573 0.14788787 -0.6720997 0.13398463 -410.22111 0 1062200 -410.22111 -410.22111 -0.082570273 -0.53092087 -0.22638311 0.50959315 -410.22111 0 1062300 -410.22111 -410.22111 -0.013172195 -0.00019166258 -0.017355246 -0.021969675 -410.22111 0 1062400 -410.22111 -410.22111 -4.8861426e-06 0.00015180019 -0.00017881774 1.2359117e-05 -410.22111 0 1062500 -410.22111 -410.22111 -3.9637963e-07 -1.2323016e-06 -1.4768493e-06 1.5200119e-06 -410.22111 0 1062532 -410.22111 -410.22111 -2.7274257e-08 2.3561989e-08 -4.2443076e-09 -1.0114045e-07 -410.22111 0 Loop time of 0.443548 on 1 procs for 570 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 = -410.219919102 -410.22111432 -410.22111432 Force two-norm initial, final = 0.494139 1.00575e-10 Force max component initial, final = 0.446689 8.65352e-11 Final line search alpha, max atom move = 1 8.65352e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36984 | 0.36984 | 0.36984 | 0.0 | 83.38 Neigh | 0.016255 | 0.016255 | 0.016255 | 0.0 | 3.66 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 3.29 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.04222 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1062532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062532 -410.18808 -410.18808 191.67939 18.253433 125.33027 431.45446 -410.18808 0 1062600 -410.18884 -410.18884 30.265308 14.811524 30.545942 45.438457 -410.18884 0 1062700 -410.18885 -410.18885 -0.10347856 -0.34590935 0.086296543 -0.050822887 -410.18885 0 1062800 -410.18885 -410.18885 -0.010635593 0.021405351 0.017898466 -0.071210596 -410.18885 0 1062900 -410.18885 -410.18885 0.0041817062 0.0045241214 0.0054694292 0.0025515681 -410.18885 0 1062975 -410.18885 -410.18885 -0.0020115099 -0.0016973105 -0.0030488805 -0.0012883387 -410.18885 0 Loop time of 0.36818 on 1 procs for 443 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 = -410.188084784 -410.188853208 -410.188853208 Force two-norm initial, final = 0.40085 3.20442e-06 Force max component initial, final = 0.369226 2.60954e-06 Final line search alpha, max atom move = 1 2.60954e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30187 | 0.30187 | 0.30187 | 0.0 | 81.99 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 4.66 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 3.42 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.12 Other | | 0.036 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1062975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062975 -410.16756 -410.16756 146.99502 55.203256 80.085016 305.69679 -410.16756 0 1063000 -410.16787 -410.16787 24.900171 24.789059 24.303576 25.607879 -410.16787 0 1063100 -410.16791 -410.16791 -0.32029462 0.12766108 -0.27416599 -0.81437894 -410.16791 0 1063200 -410.16791 -410.16791 -0.22576369 -0.29746142 -1.2075687 0.8277391 -410.16791 0 1063300 -410.16791 -410.16791 -0.82431703 -0.29468683 -1.4192666 -0.75899766 -410.16791 0 1063400 -410.16791 -410.16791 0.007683998 0.033910276 -0.0099257949 -0.00093248735 -410.16791 0 1063494 -410.16791 -410.16791 -1.138751e-05 0.0003981575 -0.00083815056 0.00040583053 -410.16791 0 Loop time of 0.423685 on 1 procs for 519 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 = -410.167555944 -410.167908871 -410.167908871 Force two-norm initial, final = 0.28417 9.82887e-07 Force max component initial, final = 0.261645 7.17464e-07 Final line search alpha, max atom move = 1 7.17464e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35909 | 0.35909 | 0.35909 | 0.0 | 84.75 Neigh | 0.011696 | 0.011696 | 0.011696 | 0.0 | 2.76 Comm | 0.013217 | 0.013217 | 0.013217 | 0.0 | 3.12 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.03908 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1063494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063494 -410.15888 -410.15888 76.336447 38.937372 30.555712 159.51626 -410.15888 0 1063500 -410.15892 -410.15892 6.6187653 1.5445512 16.498132 1.8136123 -410.15892 0 1063600 -410.15895 -410.15895 0.41976103 4.0032274 -0.9686455 -1.7752988 -410.15895 0 1063700 -410.15895 -410.15895 -0.037226999 0.1483034 -0.24853566 -0.011448734 -410.15895 0 1063791 -410.15895 -410.15895 0.0001070615 0.00015443437 7.6563028e-05 9.0187099e-05 -410.15895 0 Loop time of 0.280428 on 1 procs for 297 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 = -410.158877426 -410.158954051 -410.158954051 Force two-norm initial, final = 0.146174 1.26098e-06 Force max component initial, final = 0.136545 2.8179e-07 Final line search alpha, max atom move = 1 2.8179e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22999 | 0.22999 | 0.22999 | 0.0 | 82.01 Neigh | 0.011135 | 0.011135 | 0.011135 | 0.0 | 3.97 Comm | 0.016313 | 0.016313 | 0.016313 | 0.0 | 5.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.11 Other | | 0.02265 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1063791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063791 -410.16196 -410.16196 -3.4408254 2.2336126 -19.211789 6.6556999 -410.16196 0 1063800 -410.16198 -410.16198 -4.8970968 1.9145556 1.4049084 -18.010754 -410.16198 0 1063900 -410.16199 -410.16199 -0.28268589 0.50599612 -1.2963729 -0.057680941 -410.16199 0 1064000 -410.16199 -410.16199 -0.4083511 0.30140574 -0.94830728 -0.57815174 -410.16199 0 1064100 -410.16199 -410.16199 0.035701964 -0.059485718 0.365472 -0.19888039 -410.16199 0 1064200 -410.16199 -410.16199 0.13061646 -0.082665025 0.33144296 0.14307144 -410.16199 0 1064240 -410.16199 -410.16199 -0.0025945105 -0.020633802 0.015196016 -0.002345745 -410.16199 0 Loop time of 0.339553 on 1 procs for 449 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 = -410.161961523 -410.161985456 -410.161985456 Force two-norm initial, final = 0.029553 2.47131e-05 Force max component initial, final = 0.0164461 1.76633e-05 Final line search alpha, max atom move = 1 1.76633e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28833 | 0.28833 | 0.28833 | 0.0 | 84.91 Neigh | 0.0060802 | 0.0060802 | 0.0060802 | 0.0 | 1.79 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 3.23 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03365 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 14 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 : 1064240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064240 -410.17632 -410.17632 -76.514863 -20.517054 -65.135657 -143.89188 -410.17632 0 1064300 -410.17652 -410.17652 -7.2522947 -12.766096 -9.0357571 0.044968596 -410.17652 0 1064400 -410.17653 -410.17653 -2.1609216 -0.051117161 -4.9754831 -1.4561646 -410.17653 0 1064500 -410.17653 -410.17653 -1.0848573 -1.6415349 0.60915219 -2.2221892 -410.17653 0 1064600 -410.17653 -410.17653 -0.34417936 -0.18586201 -0.47792831 -0.36874778 -410.17653 0 1064700 -410.17653 -410.17653 -0.02688047 0.13763118 -0.23200258 0.013729988 -410.17653 0 1064800 -410.17653 -410.17653 0.0002045171 0.0011830971 -0.0014577805 0.00088823468 -410.17653 0 1064900 -410.17653 -410.17653 -7.591866e-06 -4.1280306e-06 -1.3131702e-05 -5.5158655e-06 -410.17653 0 1064973 -410.17653 -410.17653 -3.3633043e-06 -3.4124609e-06 -3.5105658e-06 -3.1668864e-06 -410.17653 0 Loop time of 0.913733 on 1 procs for 733 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 = -410.176324633 -410.176527488 -410.176527488 Force two-norm initial, final = 0.150587 5.34477e-09 Force max component initial, final = 0.123177 3.00501e-09 Final line search alpha, max atom move = 1 3.00501e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7619 | 0.7619 | 0.7619 | 0.0 | 83.38 Neigh | 0.007472 | 0.007472 | 0.007472 | 0.0 | 0.82 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 3.13 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.1149 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1064973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064973 -410.20114 -410.20114 -127.87321 3.9364653 -104.99841 -282.55769 -410.20114 0 1065000 -410.20166 -410.20166 -6.5839145 -3.4591637 -18.991882 2.6993021 -410.20166 0 1065100 -410.20169 -410.20169 -0.71906757 -3.2628799 -0.49505964 1.6007368 -410.20169 0 1065200 -410.20169 -410.20169 0.03276326 0.086347265 -0.0051693206 0.017111837 -410.20169 0 1065300 -410.20169 -410.20169 0.00078046598 -0.00071279368 0.0014695277 0.0015846639 -410.20169 0 1065400 -410.20169 -410.20169 -1.4994582e-08 -1.9522257e-06 -1.6369532e-06 3.5441951e-06 -410.20169 0 1065500 -410.20169 -410.20169 -1.0251102e-08 -3.5664825e-08 -3.030846e-08 3.5219979e-08 -410.20169 0 1065546 -410.20169 -410.20169 1.8316391e-09 2.3857476e-09 1.277736e-09 1.8314337e-09 -410.20169 0 Loop time of 0.587505 on 1 procs for 573 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 = -410.20113877 -410.201692077 -410.201692077 Force two-norm initial, final = 0.276821 5.06742e-12 Force max component initial, final = 0.241865 2.04191e-12 Final line search alpha, max atom move = 1 2.04191e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48271 | 0.48271 | 0.48271 | 0.0 | 82.16 Neigh | 0.021572 | 0.021572 | 0.021572 | 0.0 | 3.67 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.63 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.05534 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1065546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065546 -410.23517 -410.23517 -155.23324 75.377105 -139.98052 -401.0963 -410.23517 0 1065600 -410.23613 -410.23613 -3.5148354 -2.7194025 -4.5868416 -3.238262 -410.23613 0 1065700 -410.23615 -410.23615 0.54917159 0.4673055 0.48139327 0.69881601 -410.23615 0 1065800 -410.23615 -410.23615 0.24066666 0.1165327 0.28930233 0.31616496 -410.23615 0 1065900 -410.23615 -410.23615 1.1190926e-05 0.0021820729 -0.0012491219 -0.00089937825 -410.23615 0 1066000 -410.23615 -410.23615 -0.00074831961 0.0050311107 -0.0096193666 0.002343297 -410.23615 0 1066100 -410.23615 -410.23615 -1.3272443e-06 9.5372001e-06 6.8844225e-06 -2.0403355e-05 -410.23615 0 1066200 -410.23615 -410.23615 -2.1173524e-08 -2.4585289e-07 4.0700929e-07 -2.2467697e-07 -410.23615 0 1066216 -410.23615 -410.23615 7.8481001e-08 6.7263317e-08 7.1239032e-08 9.6940654e-08 -410.23615 0 Loop time of 0.506268 on 1 procs for 670 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 = -410.235170015 -410.236152863 -410.236152863 Force two-norm initial, final = 0.391053 1.48972e-10 Force max component initial, final = 0.343295 8.29744e-11 Final line search alpha, max atom move = 1 8.29744e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42599 | 0.42599 | 0.42599 | 0.0 | 84.14 Neigh | 0.012721 | 0.012721 | 0.012721 | 0.0 | 2.51 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.13 Other | | 0.05009 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1066216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066216 -410.27652 -410.27652 -169.11601 158.25926 -172.86128 -492.74601 -410.27652 0 1066300 -410.2779 -410.2779 -0.6886592 -20.476309 20.698977 -2.2886457 -410.2779 0 1066400 -410.27792 -410.27792 1.1481638 0.72943266 -1.1843765 3.8994353 -410.27792 0 1066500 -410.27792 -410.27792 0.024864058 0.020596304 0.024168617 0.029827252 -410.27792 0 1066532 -410.27792 -410.27792 0.003856785 -0.005659344 0.020618764 -0.0033890651 -410.27792 0 Loop time of 0.263942 on 1 procs for 316 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 = -410.276523365 -410.27792004 -410.27792004 Force two-norm initial, final = 0.49002 2.27793e-05 Force max component initial, final = 0.421682 1.76436e-05 Final line search alpha, max atom move = 1 1.76436e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20573 | 0.20573 | 0.20573 | 0.0 | 77.94 Neigh | 0.023966 | 0.023966 | 0.023966 | 0.0 | 9.08 Comm | 0.0094235 | 0.0094235 | 0.0094235 | 0.0 | 3.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.11 Other | | 0.02447 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1066532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066532 -410.32226 -410.32226 -174.0408 226.44522 -203.47199 -545.09563 -410.32226 0 1066600 -410.32391 -410.32391 7.4190902 4.0040962 9.9074153 8.3457591 -410.32391 0 1066700 -410.32392 -410.32392 5.9700668 -3.6951169 9.3060632 12.299254 -410.32392 0 1066800 -410.32392 -410.32392 -0.03557903 -0.47477694 0.07709862 0.29094123 -410.32392 0 1066900 -410.32392 -410.32392 5.1027502e-05 -0.0031863932 0.0031584636 0.00018101208 -410.32392 0 1067000 -410.32392 -410.32392 -2.7567775e-10 -3.5187129e-07 4.6172085e-09 3.4642704e-07 -410.32392 0 1067059 -410.32392 -410.32392 5.2962408e-10 2.6661506e-09 2.6150853e-09 -3.6923637e-09 -410.32392 0 Loop time of 0.423134 on 1 procs for 527 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 = -410.322261386 -410.323924384 -410.323924384 Force two-norm initial, final = 0.557074 8.78855e-12 Force max component initial, final = 0.466412 3.15977e-12 Final line search alpha, max atom move = 1 3.15977e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33494 | 0.33494 | 0.33494 | 0.0 | 79.16 Neigh | 0.032636 | 0.032636 | 0.032636 | 0.0 | 7.71 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.72 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.03926 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1067059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067059 -410.36796 -410.36796 -166.30498 269.18757 -228.51521 -539.5873 -410.36796 0 1067100 -410.36951 -410.36951 -5.3394758 -11.049158 -6.0852337 1.1159648 -410.36951 0 1067200 -410.36958 -410.36958 -0.089373932 2.6453656 -2.0233069 -0.89018048 -410.36958 0 1067300 -410.36958 -410.36958 -2.4843611 -2.9551907 -2.2184215 -2.279471 -410.36958 0 1067400 -410.36958 -410.36958 -0.054678416 -0.057256061 -0.071905475 -0.034873712 -410.36958 0 1067500 -410.36958 -410.36958 1.337689e-05 0.00018108486 -0.00010602948 -3.4924712e-05 -410.36958 0 1067600 -410.36958 -410.36958 2.5853586e-08 1.9743396e-07 -8.4416415e-08 -3.5456786e-08 -410.36958 0 1067700 -410.36958 -410.36958 6.2927323e-08 5.3350259e-08 3.4953401e-08 1.0047831e-07 -410.36958 0 1067775 -410.36958 -410.36958 3.5874959e-10 2.5214466e-10 -1.7663836e-09 2.5904877e-09 -410.36958 0 Loop time of 0.57614 on 1 procs for 716 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 = -410.367962638 -410.369581566 -410.369581566 Force two-norm initial, final = 0.572432 6.7521e-12 Force max component initial, final = 0.461627 2.21651e-12 Final line search alpha, max atom move = 1 2.21651e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47814 | 0.47814 | 0.47814 | 0.0 | 82.99 Neigh | 0.021694 | 0.021694 | 0.021694 | 0.0 | 3.77 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05634 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1067775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067775 -410.40749 -410.40749 -134.72075 292.34974 -242.30874 -454.20325 -410.40749 0 1067800 -410.40855 -410.40855 19.157523 -10.494058 51.739296 16.227329 -410.40855 0 1067900 -410.40866 -410.40866 -0.76273298 -1.8644467 1.5569315 -1.9806838 -410.40866 0 1068000 -410.40866 -410.40866 -0.39001127 -0.36682077 -0.24976686 -0.55344618 -410.40866 0 1068100 -410.40866 -410.40866 -0.26601067 0.43891699 -0.32336756 -0.91358144 -410.40866 0 1068200 -410.40866 -410.40866 0.3039281 0.31116821 0.33235224 0.26826385 -410.40866 0 1068300 -410.40866 -410.40866 7.9739925e-06 0.00020986783 -4.1978412e-05 -0.00014396744 -410.40866 0 1068400 -410.40866 -410.40866 -0.00043274473 -0.00049887689 -0.00039588568 -0.00040347162 -410.40866 0 1068417 -410.40866 -410.40866 2.6674434e-05 0.0001568663 7.015964e-05 -0.00014700264 -410.40866 0 Loop time of 0.484884 on 1 procs for 642 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 = -410.407485761 -410.408658261 -410.408658261 Force two-norm initial, final = 0.522303 1.96393e-07 Force max component initial, final = 0.38852 1.34126e-07 Final line search alpha, max atom move = 1 1.34126e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39912 | 0.39912 | 0.39912 | 0.0 | 82.31 Neigh | 0.022979 | 0.022979 | 0.022979 | 0.0 | 4.74 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 3.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04555 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 52 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 : 1068417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068417 -410.4334 -410.4334 -73.50897 296.86598 -239.75626 -277.63663 -410.4334 0 1068500 -410.43389 -410.43389 -4.6933705 -2.5336327 -3.3087151 -8.2377636 -410.43389 0 1068600 -410.4339 -410.4339 -3.4794414 1.2159172 -6.2922134 -5.3620281 -410.4339 0 1068700 -410.4339 -410.4339 -2.5420503 -0.44565884 -0.76220702 -6.4182851 -410.4339 0 1068800 -410.4339 -410.4339 0.31230576 0.314945 0.35341894 0.26855335 -410.4339 0 1068900 -410.4339 -410.4339 0.038694479 0.034757071 0.048053056 0.03327331 -410.4339 0 1069000 -410.4339 -410.4339 6.1029954e-07 6.7164278e-06 -1.2471293e-05 7.5857639e-06 -410.4339 0 1069100 -410.4339 -410.4339 -4.809408e-07 -1.360454e-06 -1.5511033e-06 1.468735e-06 -410.4339 0 1069178 -410.4339 -410.4339 -5.0221667e-09 -8.3373214e-08 1.9785581e-08 4.8521133e-08 -410.4339 0 Loop time of 0.612632 on 1 procs for 761 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 = -410.433404634 -410.43390102 -410.43390102 Force two-norm initial, final = 0.411563 8.46096e-11 Force max component initial, final = 0.253905 7.12828e-11 Final line search alpha, max atom move = 1 7.12828e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51364 | 0.51364 | 0.51364 | 0.0 | 83.84 Neigh | 0.020601 | 0.020601 | 0.020601 | 0.0 | 3.36 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.22 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.13 Other | | 0.05774 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1069178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069178 -410.43845 -410.43845 14.674128 279.66915 -216.4782 -19.168568 -410.43845 0 1069200 -410.43853 -410.43853 -1.2583465 -6.1501899 -3.8074864 6.1826369 -410.43853 0 1069300 -410.43853 -410.43853 -0.31321582 -0.97806936 1.046619 -1.0081971 -410.43853 0 1069400 -410.43853 -410.43853 -0.12353392 -0.065488682 -0.018153155 -0.28695992 -410.43853 0 1069500 -410.43853 -410.43853 -0.17382313 -0.16145128 -0.35378393 -0.0062341724 -410.43853 0 1069600 -410.43853 -410.43853 0.002935442 0.019013878 0.015334307 -0.025541859 -410.43853 0 1069700 -410.43853 -410.43853 0.00066690903 0.0007152042 0.0012849264 5.9651274e-07 -410.43853 0 1069800 -410.43853 -410.43853 1.9363726e-06 -1.1926998e-06 4.1013164e-06 2.9005012e-06 -410.43853 0 1069884 -410.43853 -410.43853 2.3989213e-09 -3.4558327e-09 3.6223368e-09 7.0302597e-09 -410.43853 0 Loop time of 0.542313 on 1 procs for 706 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 = -410.438450467 -410.438534226 -410.438534226 Force two-norm initial, final = 0.303862 2.23245e-11 Force max component initial, final = 0.23918 6.01264e-12 Final line search alpha, max atom move = 1 6.01264e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45835 | 0.45835 | 0.45835 | 0.0 | 84.52 Neigh | 0.0053716 | 0.0053716 | 0.0053716 | 0.0 | 0.99 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 3.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.06008 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 12 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 : 1069884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069884 -410.41784 -410.41784 116.84858 237.11793 -174.86663 288.29445 -410.41784 0 1069900 -410.41825 -410.41825 3.1443632 9.993993 3.0782824 -3.6391859 -410.41825 0 1070000 -410.4183 -410.4183 -3.4261869 -2.2616421 -5.6343012 -2.3826175 -410.4183 0 1070100 -410.41831 -410.41831 -1.9897987 -3.3389563 -1.404886 -1.2255539 -410.41831 0 1070200 -410.41831 -410.41831 -1.0636486 -1.2150805 -1.1971038 -0.77876165 -410.41831 0 1070300 -410.41832 -410.41832 -1.1272672 -1.6519337 -0.438481 -1.291387 -410.41832 0 1070400 -410.41832 -410.41832 -0.035279997 -0.02185754 -0.00022978272 -0.083752667 -410.41832 0 1070500 -410.41832 -410.41832 -0.018894948 -0.063386817 -0.029302753 0.036004724 -410.41832 0 1070600 -410.41832 -410.41832 -0.049211171 -0.47159437 -0.29951033 0.62347119 -410.41832 0 1070700 -410.41832 -410.41832 0.0019382131 0.0011376842 0.0036147098 0.0010622453 -410.41832 0 1070800 -410.41832 -410.41832 1.6407298e-05 2.1619925e-05 1.3947985e-05 1.3653983e-05 -410.41832 0 1070900 -410.41832 -410.41832 1.9488898e-08 5.9524249e-08 -2.2057371e-08 2.0999815e-08 -410.41832 0 1071000 -410.41832 -410.41832 6.3164373e-08 1.732954e-08 1.4186849e-07 3.0295092e-08 -410.41832 0 1071055 -410.41832 -410.41832 -1.4992126e-08 -9.9351298e-09 -2.5925287e-08 -9.115962e-09 -410.41832 0 Loop time of 0.889204 on 1 procs for 1171 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 = -410.417837399 -410.418318105 -410.418318105 Force two-norm initial, final = 0.362614 2.52982e-11 Force max component initial, final = 0.246559 2.21781e-11 Final line search alpha, max atom move = 1 2.21781e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75614 | 0.75614 | 0.75614 | 0.0 | 85.04 Neigh | 0.012168 | 0.012168 | 0.012168 | 0.0 | 1.37 Comm | 0.029668 | 0.029668 | 0.029668 | 0.0 | 3.34 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.14 Other | | 0.0898 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1071055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071055 -410.37124 -410.37124 214.56528 170.48374 -123.02956 596.24166 -410.37124 0 1071100 -410.37297 -410.37297 -4.1039888 -22.232452 11.070991 -1.1505055 -410.37297 0 1071200 -410.37305 -410.37305 0.45223642 0.56696977 0.73622218 0.053517304 -410.37305 0 1071300 -410.37305 -410.37305 -0.87232696 -1.0256307 0.92264986 -2.5140001 -410.37305 0 1071400 -410.37305 -410.37305 0.23783443 0.12090752 0.27335781 0.31923795 -410.37305 0 1071500 -410.37305 -410.37305 0.0716103 -0.065520416 0.24407984 0.03627148 -410.37305 0 1071600 -410.37305 -410.37305 0.00089433831 0.00036391966 0.0015701507 0.00074894461 -410.37305 0 1071700 -410.37305 -410.37305 2.853557e-05 1.7519702e-05 -2.4629279e-05 9.2716287e-05 -410.37305 0 1071800 -410.37305 -410.37305 2.1784249e-07 5.2491168e-07 2.5482053e-07 -1.2620475e-07 -410.37305 0 1071841 -410.37305 -410.37305 5.9456214e-09 4.7676643e-09 5.243914e-09 7.8252859e-09 -410.37305 0 Loop time of 0.630467 on 1 procs for 786 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 = -410.37123702 -410.37305338 -410.37305338 Force two-norm initial, final = 0.567699 1.04076e-11 Force max component initial, final = 0.509973 6.69229e-12 Final line search alpha, max atom move = 1 6.69229e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51885 | 0.51885 | 0.51885 | 0.0 | 82.30 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 4.04 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 3.44 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.13 Other | | 0.06348 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1071841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071841 -410.30285 -410.30285 291.22511 87.783537 -71.157857 857.04965 -410.30285 0 1071900 -410.30642 -410.30642 -0.027792541 -4.0888286 2.7561046 1.2493464 -410.30642 0 1072000 -410.30648 -410.30648 -8.084731 -9.1117413 -7.9790579 -7.1633936 -410.30648 0 1072100 -410.30648 -410.30648 0.97530033 0.55648003 2.2214338 0.14798715 -410.30648 0 1072200 -410.30648 -410.30648 0.0033583369 0.025490631 -0.030026931 0.014611311 -410.30648 0 1072300 -410.30648 -410.30648 0.0019145996 -0.0056811186 0.0022275616 0.0091973559 -410.30648 0 1072400 -410.30648 -410.30648 4.9334843e-05 4.3741634e-05 4.3389612e-05 6.0873285e-05 -410.30648 0 1072500 -410.30648 -410.30648 4.5126557e-07 -2.2702082e-06 2.4268488e-06 1.1971561e-06 -410.30648 0 1072533 -410.30648 -410.30648 -2.8506731e-08 -2.5569452e-08 -3.094216e-08 -2.9008582e-08 -410.30648 0 Loop time of 0.526513 on 1 procs for 692 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 = -410.302854705 -410.306482285 -410.306482285 Force two-norm initial, final = 0.780699 5.32139e-11 Force max component initial, final = 0.733167 2.64775e-11 Final line search alpha, max atom move = 1 2.64775e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43777 | 0.43777 | 0.43777 | 0.0 | 83.14 Neigh | 0.018273 | 0.018273 | 0.018273 | 0.0 | 3.47 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 3.38 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.13 Other | | 0.05184 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1072533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072533 -410.21954 -410.21954 337.09114 -0.42060283 -29.075609 1040.7696 -410.21954 0 1072600 -410.22472 -410.22472 10.135463 5.5569429 10.299707 14.54974 -410.22472 0 1072700 -410.22476 -410.22476 4.5458134 3.0680728 3.5934876 6.9758798 -410.22476 0 1072800 -410.22476 -410.22476 0.072754124 0.096783418 0.09115417 0.030324786 -410.22476 0 1072900 -410.22476 -410.22476 0.00014498767 -0.012331238 0.01226614 0.00050006049 -410.22476 0 1072962 -410.22476 -410.22476 1.5055137e-05 1.4640985e-05 1.161895e-05 1.8905476e-05 -410.22476 0 Loop time of 0.346236 on 1 procs for 429 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 = -410.219540648 -410.2247572 -410.2247572 Force two-norm initial, final = 0.941894 4.96874e-08 Force max component initial, final = 0.89053 1.61733e-08 Final line search alpha, max atom move = 1 1.61733e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27342 | 0.27342 | 0.27342 | 0.0 | 78.97 Neigh | 0.027352 | 0.027352 | 0.027352 | 0.0 | 7.90 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 3.55 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.12 Other | | 0.03261 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 66 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 : 1072962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072962 -410.12846 -410.12846 352.28291 -84.08368 -4.0844662 1145.0169 -410.12846 0 1073000 -410.13437 -410.13437 99.950202 170.90812 40.221391 88.721097 -410.13437 0 1073100 -410.13461 -410.13461 3.0603592 0.21195726 0.6237236 8.3453967 -410.13461 0 1073200 -410.13461 -410.13461 -0.36877698 0.75425494 -0.07408723 -1.7864986 -410.13461 0 1073300 -410.13461 -410.13461 -0.095451656 -0.61515947 0.17595802 0.15284649 -410.13461 0 1073400 -410.13461 -410.13461 0.056209034 -0.0091776166 0.27929887 -0.10149416 -410.13461 0 1073500 -410.13461 -410.13461 0.00095912992 0.0013487682 0.0018524143 -0.00032379274 -410.13461 0 1073600 -410.13461 -410.13461 -9.7496727e-06 3.0987249e-05 -1.69025e-05 -4.3333767e-05 -410.13461 0 1073700 -410.13461 -410.13461 -3.1836943e-06 -1.177107e-05 4.6969135e-06 -2.4769267e-06 -410.13461 0 1073800 -410.13461 -410.13461 3.1106994e-08 2.1064168e-08 -3.9294466e-08 1.1155128e-07 -410.13461 0 1073829 -410.13461 -410.13461 9.2250626e-09 -6.0175224e-09 8.9583754e-09 2.4734335e-08 -410.13461 0 Loop time of 0.698005 on 1 procs for 867 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 = -410.128462875 -410.134608663 -410.134608663 Force two-norm initial, final = 1.03842 2.48966e-11 Force max component initial, final = 0.979981 2.1165e-11 Final line search alpha, max atom move = 1 2.1165e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 82.48 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 4.01 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 3.41 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.12 Other | | 0.06947 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1073829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073829 -410.03583 -410.03583 347.03436 -150.3113 4.3640755 1187.0503 -410.03583 0 1073900 -410.04214 -410.04214 -6.3352862 -3.7931242 -0.79703141 -14.415703 -410.04214 0 1074000 -410.0422 -410.0422 1.1636058 1.2076314 1.5053675 0.77781859 -410.0422 0 1074100 -410.0422 -410.0422 1.7180477 2.3330869 0.32205925 2.4989968 -410.0422 0 1074200 -410.0422 -410.0422 0.15268298 -0.433159 -0.43089979 1.3221077 -410.0422 0 1074300 -410.0422 -410.0422 0.054640342 0.54876981 -0.28054654 -0.10430224 -410.0422 0 1074400 -410.0422 -410.0422 0.00025009417 4.9952357e-05 -0.0010741786 0.0017745088 -410.0422 0 1074500 -410.0422 -410.0422 -4.8706893e-05 -5.5462745e-05 -3.176522e-05 -5.8892713e-05 -410.0422 0 1074600 -410.0422 -410.0422 -5.7060022e-08 -7.4493225e-08 -6.823465e-08 -2.8452191e-08 -410.0422 0 1074604 -410.0422 -410.0422 5.5050284e-09 -6.4152998e-09 1.71096e-08 5.8207854e-09 -410.0422 0 Loop time of 0.592148 on 1 procs for 775 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 = -410.035825582 -410.042201408 -410.042201408 Force two-norm initial, final = 1.08015 1.82266e-11 Force max component initial, final = 1.01623 1.46512e-11 Final line search alpha, max atom move = 1 1.46512e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48345 | 0.48345 | 0.48345 | 0.0 | 81.64 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 5.24 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 3.40 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.13 Other | | 0.05662 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1074604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074604 -409.94674 -409.94674 334.99682 -182.46597 7.4486179 1180.0078 -409.94674 0 1074700 -409.95278 -409.95278 1.4582558 -3.0585742 6.804475 0.62886658 -409.95278 0 1074800 -409.9528 -409.9528 0.16730296 0.16524049 -0.57752303 0.91419142 -409.9528 0 1074900 -409.9528 -409.9528 -0.41712247 -0.24413213 -0.061986208 -0.94524906 -409.9528 0 1075000 -409.9528 -409.9528 0.017563571 -0.028711536 -0.026882222 0.10828447 -409.9528 0 1075100 -409.9528 -409.9528 -1.3530722e-05 -4.4135827e-06 -3.38506e-05 -2.327983e-06 -409.9528 0 1075200 -409.9528 -409.9528 2.8801512e-07 5.2269818e-07 1.7874403e-08 3.2347278e-07 -409.9528 0 1075260 -409.9528 -409.9528 -9.4873344e-09 -4.274143e-09 1.8785458e-09 -2.6066406e-08 -409.9528 0 Loop time of 0.499363 on 1 procs for 656 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 = -409.946744088 -409.952796633 -409.952796633 Force two-norm initial, final = 1.07497 8.16508e-11 Force max component initial, final = 1.01049 2.23174e-11 Final line search alpha, max atom move = 1 2.23174e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40505 | 0.40505 | 0.40505 | 0.0 | 81.11 Neigh | 0.029306 | 0.029306 | 0.029306 | 0.0 | 5.87 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 3.42 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04727 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 75 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 : 1075260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075260 -409.98029 -409.98029 -120.82046 -45.719575 78.865057 -395.60685 -409.98029 0 1075300 -409.98087 -409.98087 13.034891 10.767916 -2.8102391 31.146995 -409.98087 0 1075400 -409.98091 -409.98091 1.7449004 13.860131 -1.7699255 -6.8555042 -409.98091 0 1075500 -409.98091 -409.98091 -0.96978282 0.93019635 -1.6532479 -2.1862969 -409.98091 0 1075600 -409.98091 -409.98091 -0.21266002 -0.50491621 0.24566785 -0.3787317 -409.98091 0 1075700 -409.98091 -409.98091 -0.21126149 0.13176953 -0.43998673 -0.32556725 -409.98091 0 1075800 -409.98091 -409.98091 -0.0004883645 -8.2048683e-05 -0.0011648191 -0.00021822576 -409.98091 0 1075900 -409.98091 -409.98091 -1.3545279e-05 -1.4375821e-05 -1.3676747e-06 -2.489234e-05 -409.98091 0 1076000 -409.98091 -409.98091 7.0555928e-07 1.2093807e-06 -4.9960896e-08 9.5725806e-07 -409.98091 0 1076100 -409.98091 -409.98091 3.5795864e-08 4.7681508e-08 3.4324981e-08 2.5381104e-08 -409.98091 0 1076121 -409.98091 -409.98091 1.073934e-09 3.9213443e-09 -1.5870767e-10 -5.4083456e-10 -409.98091 0 Loop time of 0.662374 on 1 procs for 861 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 = -409.980288429 -409.980913241 -409.980913241 Force two-norm initial, final = 0.360779 8.59706e-12 Force max component initial, final = 0.33887 3.35862e-12 Final line search alpha, max atom move = 1 3.35862e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53912 | 0.53912 | 0.53912 | 0.0 | 81.39 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 5.55 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 3.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.13 Other | | 0.0626 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 1076121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076121 -409.89455 -409.89455 309.47269 -187.21129 20.155488 1095.4739 -409.89455 0 1076200 -409.89961 -409.89961 -10.867729 -17.154994 -5.9696954 -9.4784987 -409.89961 0 1076300 -409.89963 -409.89963 1.0496851 -0.83229378 0.73916847 3.2421807 -409.89963 0 1076400 -409.89964 -409.89964 2.0399684 4.4160057 1.1487331 0.55516636 -409.89964 0 1076500 -409.89964 -409.89964 0.6929593 0.80394191 0.90048933 0.37444667 -409.89964 0 1076600 -409.89964 -409.89964 0.0088227368 0.0014572017 -0.02912425 0.054135259 -409.89964 0 1076700 -409.89964 -409.89964 4.7976256e-05 2.1944554e-05 4.5749358e-05 7.6234857e-05 -409.89964 0 1076800 -409.89964 -409.89964 1.4193917e-06 5.7822434e-06 2.3246124e-06 -3.8486807e-06 -409.89964 0 1076900 -409.89964 -409.89964 -5.9862297e-08 -7.0122016e-08 -3.7848963e-08 -7.1615913e-08 -409.89964 0 1076953 -409.89964 -409.89964 -1.6422955e-09 -2.8358664e-09 -1.8172056e-09 -2.7381457e-10 -409.89964 0 Loop time of 0.64447 on 1 procs for 832 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 = -409.894549398 -409.899636373 -409.899636373 Force two-norm initial, final = 0.998605 5.19997e-12 Force max component initial, final = 0.938263 2.43003e-12 Final line search alpha, max atom move = 1 2.43003e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53162 | 0.53162 | 0.53162 | 0.0 | 82.49 Neigh | 0.027532 | 0.027532 | 0.027532 | 0.0 | 4.27 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 3.37 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.13 Other | | 0.0626 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 57 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 : 1076953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076953 -409.82404 -409.82404 298.0014 -146.07218 28.42973 1011.6466 -409.82404 0 1077000 -409.82814 -409.82814 -40.926082 -36.221047 -25.728909 -60.828289 -409.82814 0 1077100 -409.82825 -409.82825 0.25074625 0.077061183 0.049840223 0.62533735 -409.82825 0 1077200 -409.82825 -409.82825 0.42363713 0.31805702 0.60485124 0.34800314 -409.82825 0 1077300 -409.82825 -409.82825 0.00018093937 0.00010509973 -0.00072363833 0.0011613567 -409.82825 0 1077400 -409.82825 -409.82825 6.8452296e-08 -5.972053e-07 -3.198698e-07 1.122432e-06 -409.82825 0 1077465 -409.82825 -409.82825 1.4414102e-09 1.9797901e-09 2.6769184e-09 -3.3247784e-10 -409.82825 0 Loop time of 0.40264 on 1 procs for 512 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 = -409.824038864 -409.828248589 -409.828248589 Force two-norm initial, final = 0.916939 8.28444e-12 Force max component initial, final = 0.866701 2.29395e-12 Final line search alpha, max atom move = 1 2.29395e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32329 | 0.32329 | 0.32329 | 0.0 | 80.29 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 6.70 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 3.48 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03777 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1077465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077465 -409.76553 -409.76553 265.95137 -106.43362 24.108387 880.17933 -409.76553 0 1077500 -409.76847 -409.76847 -3.5712199 2.8338477 -9.4226563 -4.124851 -409.76847 0 1077600 -409.76865 -409.76865 -1.2206849 -3.1012122 1.9522513 -2.5130937 -409.76865 0 1077700 -409.76866 -409.76866 1.0068315 1.6603451 0.55677258 0.80337689 -409.76866 0 1077800 -409.76866 -409.76866 -0.099809507 -0.37551634 0.12902139 -0.052933569 -409.76866 0 1077900 -409.76866 -409.76866 0.04669628 0.087430725 0.031087545 0.021570569 -409.76866 0 1078000 -409.76866 -409.76866 -0.0020688635 -0.0062014815 0.010096231 -0.01010134 -409.76866 0 1078100 -409.76866 -409.76866 -0.00016728781 -0.00011983055 -0.00026512628 -0.00011690661 -409.76866 0 1078200 -409.76866 -409.76866 -3.3808347e-08 -1.2376277e-07 6.2850534e-08 -4.0512803e-08 -409.76866 0 1078300 -409.76866 -409.76866 -1.8457882e-08 -3.0084467e-08 -3.6919765e-09 -2.1597203e-08 -409.76866 0 1078302 -409.76866 -409.76866 -2.1488525e-09 -2.4848835e-09 -1.6860545e-09 -2.2756196e-09 -409.76866 0 Loop time of 0.632429 on 1 procs for 837 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 = -409.765526464 -409.768655523 -409.768655523 Force two-norm initial, final = 0.794364 4.75909e-12 Force max component initial, final = 0.754272 2.13018e-12 Final line search alpha, max atom move = 1 2.13018e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 83.76 Neigh | 0.019279 | 0.019279 | 0.019279 | 0.0 | 3.05 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 3.33 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06145 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 48 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 : 1078302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078302 -409.71898 -409.71898 215.27966 -79.694972 8.6599465 716.87401 -409.71898 0 1078400 -409.72102 -409.72102 -3.9048558 -3.5598646 -0.65694903 -7.4977537 -409.72102 0 1078500 -409.72103 -409.72103 -2.0959366 -0.75400191 -3.7792247 -1.754583 -409.72103 0 1078600 -409.72103 -409.72103 -1.8334213 -0.54220271 -2.5687962 -2.389265 -409.72103 0 1078700 -409.72103 -409.72103 0.073210817 -0.18558795 0.44944409 -0.044223697 -409.72103 0 1078800 -409.72103 -409.72103 0.063300809 0.020689615 0.086838844 0.082373968 -409.72103 0 1078900 -409.72103 -409.72103 0.00066359882 1.0183141e-05 0.0026136084 -0.00063299507 -409.72103 0 1079000 -409.72103 -409.72103 1.6481404e-05 2.1454222e-05 2.5764639e-05 2.2253495e-06 -409.72103 0 1079004 -409.72103 -409.72103 5.9207718e-06 6.8808126e-06 8.7430839e-08 1.0794072e-05 -409.72103 0 Loop time of 0.555628 on 1 procs for 702 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 = -409.71897593 -409.721031338 -409.721031338 Force two-norm initial, final = 0.645517 1.98267e-08 Force max component initial, final = 0.614477 9.25152e-09 Final line search alpha, max atom move = 1 9.25152e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46132 | 0.46132 | 0.46132 | 0.0 | 83.03 Neigh | 0.019837 | 0.019837 | 0.019837 | 0.0 | 3.57 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 3.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05512 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1079004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079004 -409.68376 -409.68376 161.82473 -53.104301 -4.6976261 543.27612 -409.68376 0 1079100 -409.68492 -409.68492 12.704922 6.7202539 23.928424 7.4660885 -409.68492 0 1079200 -409.68493 -409.68493 -1.2556775 -1.0517187 -0.90020091 -1.8151129 -409.68493 0 1079300 -409.68493 -409.68493 -0.12554983 -0.0045835936 -0.054620585 -0.31744532 -409.68493 0 1079400 -409.68493 -409.68493 -0.0033335955 -0.0049412883 -0.0044810088 -0.00057848938 -409.68493 0 1079500 -409.68493 -409.68493 -3.393406e-06 1.0745796e-05 -1.0677006e-05 -1.0249008e-05 -409.68493 0 1079600 -409.68493 -409.68493 1.1647078e-08 2.838248e-08 2.6567316e-08 -2.0008561e-08 -409.68493 0 1079660 -409.68493 -409.68493 -8.6804699e-10 -2.57795e-09 -1.449559e-08 1.4469399e-08 -409.68493 0 Loop time of 0.506204 on 1 procs for 656 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 = -409.683756077 -409.684928648 -409.684928648 Force two-norm initial, final = 0.488141 1.79398e-11 Force max component initial, final = 0.465768 1.24296e-11 Final line search alpha, max atom move = 1 1.24296e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4222 | 0.4222 | 0.4222 | 0.0 | 83.40 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 3.40 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.30 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.13 Other | | 0.04939 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1079660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079660 -409.65996 -409.65996 111.04945 -25.37501 -9.1785335 367.70191 -409.65996 0 1079700 -409.66047 -409.66047 12.434064 35.937482 -0.9079908 2.2727013 -409.66047 0 1079800 -409.66049 -409.66049 0.28571017 0.48263492 0.38223475 -0.0077391604 -409.66049 0 1079900 -409.66049 -409.66049 0.047157256 0.028137232 0.18086339 -0.067528856 -409.66049 0 1080000 -409.66049 -409.66049 -0.0017982822 0.075076011 -0.043102996 -0.037367861 -409.66049 0 1080076 -409.66049 -409.66049 -0.0038644859 -0.0039479063 -0.0030080015 -0.0046375498 -409.66049 0 Loop time of 0.317987 on 1 procs for 416 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 = -409.659957478 -409.660490636 -409.660490636 Force two-norm initial, final = 0.32939 5.8658e-06 Force max component initial, final = 0.315291 3.97637e-06 Final line search alpha, max atom move = 1 3.97637e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26301 | 0.26301 | 0.26301 | 0.0 | 82.71 Neigh | 0.013901 | 0.013901 | 0.013901 | 0.0 | 4.37 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 3.35 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.12 Other | | 0.02995 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1080076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080076 -409.64849 -409.64849 60.561468 -1.9882787 -7.7786951 191.45138 -409.64849 0 1080100 -409.64862 -409.64862 -20.405521 -34.764809 -7.9667562 -18.484998 -409.64862 0 1080200 -409.64863 -409.64863 -0.87830193 -0.61865239 0.95986489 -2.9761183 -409.64863 0 1080300 -409.64863 -409.64863 1.9686436 1.3518714 2.160676 2.3933835 -409.64863 0 1080400 -409.64863 -409.64863 -0.097225716 -0.032293791 -0.41324381 0.15386045 -409.64863 0 1080500 -409.64863 -409.64863 -0.030659432 -0.046355401 -0.038078062 -0.0075448326 -409.64863 0 1080600 -409.64863 -409.64863 -4.3540512e-06 4.3765466e-05 -3.2767543e-05 -2.4060077e-05 -409.64863 0 1080700 -409.64863 -409.64863 -2.3897335e-05 2.3628695e-06 -5.1646723e-05 -2.2408153e-05 -409.64863 0 1080800 -409.64863 -409.64863 -1.7358695e-08 -2.3669684e-08 -1.5558957e-08 -1.2847446e-08 -409.64863 0 1080863 -409.64863 -409.64863 7.0358551e-09 4.0996982e-09 7.2385995e-09 9.7692677e-09 -409.64863 0 Loop time of 0.600859 on 1 procs for 787 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 = -409.648488467 -409.64863127 -409.64863127 Force two-norm initial, final = 0.170864 1.33311e-11 Force max component initial, final = 0.16418 8.37751e-12 Final line search alpha, max atom move = 1 8.37751e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51379 | 0.51379 | 0.51379 | 0.0 | 85.51 Neigh | 0.00718 | 0.00718 | 0.00718 | 0.0 | 1.19 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.26 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.05 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.13 Other | | 0.05928 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1080863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080863 -409.65013 -409.65013 10.957446 20.291633 -4.4058847 16.986591 -409.65013 0 1080900 -409.65014 -409.65014 -0.45072569 -2.9535345 -0.75214178 2.3534992 -409.65014 0 1081000 -409.65014 -409.65014 -1.2412485 -1.9126066 -0.32009524 -1.4910437 -409.65014 0 1081100 -409.65014 -409.65014 -0.015460093 -0.058347054 0.0048181783 0.0071485979 -409.65014 0 1081200 -409.65014 -409.65014 -0.018248889 -0.023428378 -0.015448995 -0.015869293 -409.65014 0 1081300 -409.65014 -409.65014 0.0004434431 9.6495068e-05 0.00063490324 0.000598931 -409.65014 0 1081400 -409.65014 -409.65014 -1.5470376e-08 -4.3361336e-09 -2.2341362e-08 -1.9733631e-08 -409.65014 0 1081446 -409.65014 -409.65014 -1.1474378e-10 4.928985e-09 -5.0640722e-09 -2.091441e-10 -409.65014 0 Loop time of 0.481738 on 1 procs for 583 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 = -409.650132331 -409.650142269 -409.650142269 Force two-norm initial, final = 0.0263298 9.1764e-12 Force max component initial, final = 0.0174021 4.34303e-12 Final line search alpha, max atom move = 1 4.34303e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41194 | 0.41194 | 0.41194 | 0.0 | 85.51 Neigh | 0.0038078 | 0.0038078 | 0.0038078 | 0.0 | 0.79 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 3.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04978 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1081446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081446 -409.66454 -409.66454 -39.76858 37.011382 -0.58562003 -155.7315 -409.66454 0 1081500 -409.66467 -409.66467 0.47272221 6.0235168 -0.85370073 -3.7516495 -409.66467 0 1081600 -409.66467 -409.66467 0.3122322 0.3863422 -0.0085680481 0.55892244 -409.66467 0 1081700 -409.66467 -409.66467 0.036749018 0.025631742 -0.012982051 0.097597364 -409.66467 0 1081800 -409.66467 -409.66467 -0.00014892967 -0.00011715186 -0.00015167085 -0.00017796629 -409.66467 0 1081894 -409.66467 -409.66467 -4.2884667e-06 -8.2414618e-06 -8.8800275e-06 4.2560893e-06 -409.66467 0 Loop time of 0.359121 on 1 procs for 448 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 = -409.664536843 -409.664669791 -409.664669791 Force two-norm initial, final = 0.145473 1.36285e-08 Force max component initial, final = 0.133556 7.61529e-09 Final line search alpha, max atom move = 1 7.61529e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30541 | 0.30541 | 0.30541 | 0.0 | 85.04 Neigh | 0.0055728 | 0.0055728 | 0.0055728 | 0.0 | 1.55 Comm | 0.011689 | 0.011689 | 0.011689 | 0.0 | 3.25 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.14 Other | | 0.03589 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1081894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081894 -409.69041 -409.69041 -92.7478 49.231293 1.8407107 -329.31541 -409.69041 0 1081900 -409.69079 -409.69079 51.039507 35.483099 96.628565 21.006856 -409.69079 0 1082000 -409.69092 -409.69092 -0.07915401 -5.6798592 2.0405355 3.4018617 -409.69092 0 1082100 -409.69092 -409.69092 0.032370648 0.36317375 2.640399 -2.9064608 -409.69092 0 1082200 -409.69092 -409.69092 -0.05863905 1.5302012 -1.2177403 -0.48837802 -409.69092 0 1082300 -409.69092 -409.69092 -0.39995268 -0.49710109 -0.2843614 -0.41839553 -409.69092 0 1082386 -409.69092 -409.69092 -0.0039618392 -0.0084292836 -0.0065394134 0.0030831795 -409.69092 0 Loop time of 0.404293 on 1 procs for 492 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 = -409.690414515 -409.690921574 -409.690921574 Force two-norm initial, final = 0.299791 3.80717e-05 Force max component initial, final = 0.282412 1.135e-05 Final line search alpha, max atom move = 1 1.135e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33215 | 0.33215 | 0.33215 | 0.0 | 82.16 Neigh | 0.019257 | 0.019257 | 0.019257 | 0.0 | 4.76 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.37 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.0387 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1082386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082386 -409.72681 -409.72681 -148.45464 64.192395 -1.7278825 -507.82844 -409.72681 0 1082400 -409.7278 -409.7278 107.35633 121.2645 218.20063 -17.396145 -409.7278 0 1082500 -409.72796 -409.72796 0.80749543 0.46452861 1.0169972 0.94096052 -409.72796 0 1082600 -409.72796 -409.72796 -0.071471282 -0.13300157 -0.072492298 -0.0089199792 -409.72796 0 1082700 -409.72796 -409.72796 -0.23120114 -0.19495676 -0.13945029 -0.35919635 -409.72796 0 1082800 -409.72796 -409.72796 0.00037718722 -0.0054046806 0.0025792836 0.0039569587 -409.72796 0 1082900 -409.72796 -409.72796 -2.2305438e-05 0.00027978965 9.936594e-05 -0.00044607191 -409.72796 0 1083000 -409.72796 -409.72796 3.0128383e-06 5.4803021e-07 1.9577278e-06 6.5327568e-06 -409.72796 0 1083100 -409.72796 -409.72796 -8.2873363e-09 1.9064183e-08 -1.4724914e-08 -2.9201278e-08 -409.72796 0 1083130 -409.72796 -409.72796 -4.0729551e-09 2.7010909e-09 -6.9707014e-09 -7.9492548e-09 -409.72796 0 Loop time of 0.580653 on 1 procs for 744 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 = -409.726814632 -409.727957962 -409.727957962 Force two-norm initial, final = 0.458832 1.6001e-11 Force max component initial, final = 0.435461 6.81686e-12 Final line search alpha, max atom move = 1 6.81686e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48697 | 0.48697 | 0.48697 | 0.0 | 83.87 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.10 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 3.26 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05593 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1083130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083130 -409.77402 -409.77402 -210.87184 74.867235 -14.487007 -692.99575 -409.77402 0 1083200 -409.77604 -409.77604 -4.1544737 -8.0381843 10.193767 -14.619004 -409.77604 0 1083300 -409.77609 -409.77609 1.3059237 0.5135864 1.9517051 1.4524797 -409.77609 0 1083400 -409.77609 -409.77609 0.56515475 0.68695389 0.70648085 0.30202951 -409.77609 0 1083500 -409.77609 -409.77609 -0.064382302 -0.13317351 -0.034072946 -0.025900454 -409.77609 0 1083600 -409.77609 -409.77609 -0.028832039 -0.0097366817 0.047935821 -0.12469526 -409.77609 0 1083700 -409.77609 -409.77609 -0.095882014 -0.16142304 -0.03650969 -0.089713314 -409.77609 0 1083800 -409.77609 -409.77609 -0.009808517 -0.030479354 -0.021666286 0.022720088 -409.77609 0 1083900 -409.77609 -409.77609 0.0015929984 0.0016926732 0.0017197756 0.0013665462 -409.77609 0 1084000 -409.77609 -409.77609 -8.45939e-08 -2.0173708e-07 -4.9115423e-08 -2.9291947e-09 -409.77609 0 1084008 -409.77609 -409.77609 -2.2547285e-08 8.9549171e-08 -2.1723648e-08 -1.3546738e-07 -409.77609 0 Loop time of 0.719307 on 1 procs for 878 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 = -409.77401926 -409.776091574 -409.776091574 Force two-norm initial, final = 0.623064 1.4076e-10 Force max component initial, final = 0.594156 1.16155e-10 Final line search alpha, max atom move = 1 1.16155e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5867 | 0.5867 | 0.5867 | 0.0 | 81.57 Neigh | 0.038873 | 0.038873 | 0.038873 | 0.0 | 5.40 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.37 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.13 Other | | 0.0684 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 94 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 : 1084008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084008 -409.83321 -409.83321 -271.44733 84.335805 -30.025057 -868.65275 -409.83321 0 1084100 -409.83643 -409.83643 -2.1526436 -3.482369 -1.956691 -1.0188708 -409.83643 0 1084200 -409.83644 -409.83644 1.3081924 -1.525519 4.379667 1.0704292 -409.83644 0 1084300 -409.83645 -409.83645 -0.30886756 0.65741453 -1.2382483 -0.34576885 -409.83645 0 1084400 -409.83645 -409.83645 0.029661117 0.064654634 0.01026766 0.014061056 -409.83645 0 1084500 -409.83645 -409.83645 0.000813484 -0.0032338168 0.00091135636 0.0047629124 -409.83645 0 1084600 -409.83645 -409.83645 0.00014643515 0.00013426401 0.00030123546 3.8059619e-06 -409.83645 0 1084700 -409.83645 -409.83645 1.6277277e-05 4.8957998e-05 -3.0188439e-06 2.8926779e-06 -409.83645 0 1084800 -409.83645 -409.83645 -1.5117555e-08 -8.0038261e-09 -2.5905196e-08 -1.1443641e-08 -409.83645 0 1084821 -409.83645 -409.83645 1.4890759e-08 1.3928003e-08 1.678298e-08 1.3961294e-08 -409.83645 0 Loop time of 0.637439 on 1 procs for 813 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 = -409.833212776 -409.836446893 -409.836446893 Force two-norm initial, final = 0.77918 2.34426e-11 Force max component initial, final = 0.744607 1.43825e-11 Final line search alpha, max atom move = 1 1.43825e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53021 | 0.53021 | 0.53021 | 0.0 | 83.18 Neigh | 0.024071 | 0.024071 | 0.024071 | 0.0 | 3.78 Comm | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.27 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.12 Other | | 0.06141 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 62 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 : 1084821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084821 -409.90499 -409.90499 -309.82403 108.88163 -35.011086 -1003.3426 -409.90499 0 1084900 -409.90927 -409.90927 -31.836127 -4.2721443 -51.95835 -39.277888 -409.90927 0 1085000 -409.90936 -409.90936 -3.2469376 0.48204 -4.1042693 -6.1185834 -409.90936 0 1085100 -409.90936 -409.90936 -1.515112 -2.898967 -0.86207204 -0.78429704 -409.90936 0 1085200 -409.90936 -409.90936 -2.7061262 -0.89219204 -4.5391042 -2.6870824 -409.90936 0 1085300 -409.90936 -409.90936 -0.098349398 -0.52973345 0.18616827 0.048516978 -409.90936 0 1085400 -409.90936 -409.90936 -0.020504152 -0.020565754 0.062013272 -0.10295997 -409.90936 0 1085500 -409.90936 -409.90936 -0.0033129782 0.0083272861 -0.0039552486 -0.014310972 -409.90936 0 1085600 -409.90936 -409.90936 -2.0782755e-07 -2.3904458e-06 1.9261227e-06 -1.5915952e-07 -409.90936 0 1085700 -409.90936 -409.90936 -1.5355026e-08 -9.4076133e-08 -1.7902548e-08 6.5913605e-08 -409.90936 0 1085742 -409.90936 -409.90936 3.0935064e-09 -1.5457718e-10 5.247387e-09 4.1877092e-09 -409.90936 0 Loop time of 0.720571 on 1 procs for 921 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 = -409.904985368 -409.909360047 -409.909360047 Force two-norm initial, final = 0.901056 6.71163e-12 Force max component initial, final = 0.859836 4.49556e-12 Final line search alpha, max atom move = 1 4.49556e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59522 | 0.59522 | 0.59522 | 0.0 | 82.60 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 4.27 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 3.30 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.12 Other | | 0.06973 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 76 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 : 1085742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085742 -409.98789 -409.98789 -321.82566 141.61547 -27.522084 -1079.5704 -409.98789 0 1085800 -409.99293 -409.99293 50.053772 12.891878 9.5197364 127.7497 -409.99293 0 1085900 -409.99312 -409.99312 9.0069102 3.6767041 8.8196286 14.524398 -409.99312 0 1086000 -409.99313 -409.99313 -4.7777353 -0.67432259 -8.7537285 -4.9051547 -409.99313 0 1086100 -409.99313 -409.99313 -0.12963741 -2.6094663 2.1591136 0.061440442 -409.99313 0 1086200 -409.99313 -409.99313 0.35414321 0.3633927 0.24920144 0.44983549 -409.99313 0 1086300 -409.99313 -409.99313 -0.097493664 -0.040289114 -0.1162957 -0.13589617 -409.99313 0 1086371 -409.99313 -409.99313 0.016799911 0.016484304 0.024282378 0.00963305 -409.99313 0 Loop time of 0.556171 on 1 procs for 629 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 = -409.987890235 -409.993126525 -409.993126525 Force two-norm initial, final = 0.973243 3.14992e-05 Force max component initial, final = 0.924886 2.07972e-05 Final line search alpha, max atom move = 1 2.07972e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43339 | 0.43339 | 0.43339 | 0.0 | 77.92 Neigh | 0.051221 | 0.051221 | 0.051221 | 0.0 | 9.21 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 3.52 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.05123 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 122 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 : 1086371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086371 -410.07839 -410.07839 -320.85039 157.17345 -17.726633 -1101.998 -410.07839 0 1086400 -410.08379 -410.08379 -37.886686 -36.109259 -10.43317 -67.117629 -410.08379 0 1086500 -410.0841 -410.0841 -0.75867402 -0.54507961 -0.47010086 -1.2608416 -410.0841 0 1086600 -410.08411 -410.08411 1.5053844 1.6274672 2.2998535 0.58883258 -410.08411 0 1086700 -410.08411 -410.08411 -0.50022697 -0.014289236 -0.094137255 -1.3922544 -410.08411 0 1086800 -410.08411 -410.08411 0.0049700387 -0.021797936 -0.006948578 0.04365663 -410.08411 0 1086900 -410.08411 -410.08411 9.2901039e-06 4.2976336e-05 1.9722632e-05 -3.4828655e-05 -410.08411 0 1086901 -410.08411 -410.08411 -1.5992755e-05 -1.5326874e-05 -2.2295562e-05 -1.0355827e-05 -410.08411 0 Loop time of 0.456057 on 1 procs for 530 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 = -410.078391948 -410.084105736 -410.084105736 Force two-norm initial, final = 0.997199 3.41271e-08 Force max component initial, final = 0.943815 1.909e-08 Final line search alpha, max atom move = 1 1.909e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36682 | 0.36682 | 0.36682 | 0.0 | 80.43 Neigh | 0.03009 | 0.03009 | 0.03009 | 0.0 | 6.60 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 3.39 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.04303 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 64 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 : 1086901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086901 -410.17164 -410.17164 -320.47915 133.61219 -14.781904 -1080.2677 -410.17164 0 1087000 -410.17738 -410.17738 -13.904269 16.69562 -23.898966 -34.509459 -410.17738 0 1087100 -410.17741 -410.17741 -3.2034606 -2.2611466 -6.2414352 -1.1078001 -410.17741 0 1087200 -410.17741 -410.17741 -0.14294945 0.34699043 -0.58400296 -0.19183582 -410.17741 0 1087300 -410.17741 -410.17741 -0.16113818 0.082796357 -0.08927918 -0.47693171 -410.17741 0 1087365 -410.17741 -410.17741 0.0028284806 -0.0035769872 0.0074692647 0.0045931644 -410.17741 0 Loop time of 0.485717 on 1 procs for 464 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 = -410.171643727 -410.177406188 -410.177406188 Force two-norm initial, final = 0.977852 9.8882e-06 Force max component initial, final = 0.924935 6.39358e-06 Final line search alpha, max atom move = 1 6.39358e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36731 | 0.36731 | 0.36731 | 0.0 | 75.62 Neigh | 0.031307 | 0.031307 | 0.031307 | 0.0 | 6.45 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 5.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.06097 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 81 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 : 1087365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087365 -410.26193 -410.26193 -316.52518 76.592356 -14.07161 -1012.0963 -410.26193 0 1087400 -410.26693 -410.26693 -0.66161609 -51.494671 18.090257 31.419566 -410.26693 0 1087500 -410.26719 -410.26719 -1.3644343 -1.7991343 -1.0193801 -1.2747886 -410.26719 0 1087600 -410.26719 -410.26719 -0.41247779 -1.135297 0.70553336 -0.80766968 -410.26719 0 1087700 -410.26719 -410.26719 -0.089993161 -0.23482241 -0.041562226 0.0064051476 -410.26719 0 1087800 -410.26719 -410.26719 -0.013394171 0.0072169515 0.042968465 -0.09036793 -410.26719 0 1087900 -410.26719 -410.26719 -0.022930493 -0.025231359 -0.12942505 0.085864933 -410.26719 0 1088000 -410.26719 -410.26719 -0.015844359 -0.012279065 -0.024722243 -0.010531771 -410.26719 0 1088100 -410.26719 -410.26719 -0.0015876959 0.001398986 -0.0018735625 -0.0042885113 -410.26719 0 1088200 -410.26719 -410.26719 -2.8130105e-05 4.7772386e-06 -0.00010045276 1.1285208e-05 -410.26719 0 1088264 -410.26719 -410.26719 -3.2405927e-08 -5.5361512e-07 -3.3735247e-07 7.9374981e-07 -410.26719 0 Loop time of 1.01992 on 1 procs for 899 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 = -410.261926555 -410.26719114 -410.26719114 Force two-norm initial, final = 0.914081 1.18498e-09 Force max component initial, final = 0.866323 6.79566e-10 Final line search alpha, max atom move = 1 6.79566e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85748 | 0.85748 | 0.85748 | 0.0 | 84.07 Neigh | 0.046217 | 0.046217 | 0.046217 | 0.0 | 4.53 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 2.31 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.09155 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1088264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088264 -410.34252 -410.34252 -292.91713 6.0818957 -1.8641348 -882.96914 -410.34252 0 1088300 -410.34637 -410.34637 4.3995875 -17.978755 48.164626 -16.987108 -410.34637 0 1088400 -410.34663 -410.34663 6.7781439 -6.1409968 18.018107 8.4573217 -410.34663 0 1088500 -410.34663 -410.34663 1.6371689 1.0859658 0.44863318 3.3769078 -410.34663 0 1088600 -410.34663 -410.34663 0.37557637 0.52180594 0.54582072 0.059102431 -410.34663 0 1088700 -410.34663 -410.34663 -0.16647972 -0.15937677 -0.24221055 -0.097851827 -410.34663 0 1088800 -410.34663 -410.34663 -0.0074254781 -0.013458526 0.0021248922 -0.010942801 -410.34663 0 1088900 -410.34663 -410.34663 -0.0072163923 -0.0028659177 -0.010416873 -0.0083663857 -410.34663 0 1089000 -410.34663 -410.34663 -0.00066805585 -0.00066372051 -0.00066895084 -0.00067149621 -410.34663 0 1089100 -410.34663 -410.34663 7.985081e-09 4.9563075e-09 1.0612278e-08 8.3866571e-09 -410.34663 0 1089115 -410.34663 -410.34663 8.4444656e-09 4.6151258e-09 3.2021246e-09 1.7516146e-08 -410.34663 0 Loop time of 0.683556 on 1 procs for 851 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 = -410.34251837 -410.346632153 -410.346632153 Force two-norm initial, final = 0.796366 2.11388e-11 Force max component initial, final = 0.755591 1.4992e-11 Final line search alpha, max atom move = 1 1.4992e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56437 | 0.56437 | 0.56437 | 0.0 | 82.56 Neigh | 0.029797 | 0.029797 | 0.029797 | 0.0 | 4.36 Comm | 0.022581 | 0.022581 | 0.022581 | 0.0 | 3.30 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.13 Other | | 0.06575 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 1089115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089115 -410.40595 -410.40595 -238.24545 -65.980378 29.947542 -678.70351 -410.40595 0 1089200 -410.40841 -410.40841 7.1588655 15.026436 21.082974 -14.632813 -410.40841 0 1089300 -410.40843 -410.40843 2.2656527 1.2834862 5.283242 0.23022975 -410.40843 0 1089400 -410.40843 -410.40843 1.1081162 2.3091331 0.63124403 0.38397133 -410.40843 0 1089500 -410.40843 -410.40843 0.058326627 -0.0095424177 0.040462 0.1440603 -410.40843 0 1089600 -410.40843 -410.40843 0.014539781 0.080436619 0.023224826 -0.060042102 -410.40843 0 1089641 -410.40843 -410.40843 0.020693726 0.020730087 0.024151109 0.017199982 -410.40843 0 Loop time of 0.422305 on 1 procs for 526 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 = -410.40595237 -410.408429729 -410.408429729 Force two-norm initial, final = 0.615986 3.36872e-05 Force max component initial, final = 0.580652 2.06569e-05 Final line search alpha, max atom move = 1 2.06569e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34133 | 0.34133 | 0.34133 | 0.0 | 80.82 Neigh | 0.027345 | 0.027345 | 0.027345 | 0.0 | 6.48 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 3.39 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.03873 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 65 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 : 1089641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089641 -410.44556 -410.44556 -153.48678 -135.42032 79.058454 -404.09846 -410.44556 0 1089700 -410.44643 -410.44643 8.9679881 21.374519 7.3169628 -1.7875177 -410.44643 0 1089800 -410.44646 -410.44646 6.5058679 -6.9624993 4.0827296 22.397373 -410.44646 0 1089900 -410.44648 -410.44648 1.0577175 0.9673306 0.81571974 1.3901022 -410.44648 0 1090000 -410.44648 -410.44648 0.023806718 0.11019685 -0.3931015 0.3543248 -410.44648 0 1090100 -410.44648 -410.44648 0.086583694 0.089988622 0.029971373 0.13979109 -410.44648 0 1090200 -410.44648 -410.44648 0.00015307789 -0.020180633 0.010627738 0.010012129 -410.44648 0 1090300 -410.44648 -410.44648 2.8263612e-06 0.00057675035 0.00029210411 -0.00086037538 -410.44648 0 1090400 -410.44648 -410.44648 -1.2662005e-06 -6.551999e-07 -5.3024132e-07 -2.6131603e-06 -410.44648 0 1090477 -410.44648 -410.44648 -1.5259148e-08 -1.7956077e-08 -1.4139113e-08 -1.3682253e-08 -410.44648 0 Loop time of 0.649988 on 1 procs for 836 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 = -410.445555503 -410.446478845 -410.446478845 Force two-norm initial, final = 0.389959 2.4223e-11 Force max component initial, final = 0.345652 1.53576e-11 Final line search alpha, max atom move = 1 1.53576e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53659 | 0.53659 | 0.53659 | 0.0 | 82.55 Neigh | 0.030424 | 0.030424 | 0.030424 | 0.0 | 4.68 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 3.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.12 Other | | 0.06058 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 75 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 : 1090477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090477 -410.45787 -410.45787 -53.70445 -199.14651 134.77041 -96.737255 -410.45787 0 1090500 -410.45797 -410.45797 -5.5612245 -26.285219 -1.53482 11.136366 -410.45797 0 1090600 -410.45798 -410.45798 -4.8831648 -4.0167975 -4.8399537 -5.7927431 -410.45798 0 1090700 -410.45798 -410.45798 -0.54707152 -0.39545761 -1.3397161 0.093959137 -410.45798 0 1090800 -410.45798 -410.45798 -0.27861655 -0.13475515 -0.58448326 -0.11661124 -410.45798 0 1090900 -410.45798 -410.45798 -0.78860849 -0.63097045 -1.3999984 -0.33485665 -410.45798 0 1091000 -410.45798 -410.45798 0.0043169567 -0.025039758 0.098703049 -0.06071242 -410.45798 0 1091100 -410.45798 -410.45798 0.002109367 -0.0057082922 0.038703589 -0.026667196 -410.45798 0 1091200 -410.45798 -410.45798 1.5746787e-06 -4.6566088e-05 -4.5090457e-05 9.6380581e-05 -410.45798 0 1091300 -410.45798 -410.45798 -9.8050053e-08 -7.5002891e-07 8.0232335e-07 -3.4644461e-07 -410.45798 0 1091400 -410.45798 -410.45798 -4.7201756e-09 -1.5912974e-10 -1.9049363e-08 5.0479658e-09 -410.45798 0 1091454 -410.45798 -410.45798 8.0910195e-09 8.50577e-09 9.9581646e-10 1.4771472e-08 -410.45798 0 Loop time of 0.748698 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 = -410.457867117 -410.457979542 -410.457979542 Force two-norm initial, final = 0.22521 1.47899e-11 Force max component initial, final = 0.170323 1.26335e-11 Final line search alpha, max atom move = 1 1.26335e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64585 | 0.64585 | 0.64585 | 0.0 | 86.26 Neigh | 0.0039606 | 0.0039606 | 0.0039606 | 0.0 | 0.53 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 3.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.13 Other | | 0.07396 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1091454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091454 -410.4442 -410.4442 38.466589 -254.21209 183.61464 185.99721 -410.4442 0 1091500 -410.44442 -410.44442 5.0461269 6.0475032 6.3434709 2.7474067 -410.44442 0 1091600 -410.44443 -410.44443 -0.070619356 0.78166846 -0.1985422 -0.79498433 -410.44443 0 1091700 -410.44443 -410.44443 0.18644594 0.21051409 0.16483588 0.18398784 -410.44443 0 1091800 -410.44443 -410.44443 0.19339799 0.25669598 0.093262304 0.23023569 -410.44443 0 1091900 -410.44443 -410.44443 -0.0012119294 -0.0070311683 -0.0056610861 0.0090564663 -410.44443 0 1092000 -410.44443 -410.44443 -0.00062359963 -0.00056767342 -0.00072854428 -0.00057458119 -410.44443 0 1092100 -410.44443 -410.44443 -6.1837934e-07 -5.521178e-07 -6.6641232e-07 -6.3660792e-07 -410.44443 0 1092147 -410.44443 -410.44443 5.1968328e-08 -1.6507745e-08 -2.7460406e-07 4.4701679e-07 -410.44443 0 Loop time of 0.523501 on 1 procs for 693 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 = -410.444201952 -410.444431605 -410.444431605 Force two-norm initial, final = 0.316862 4.89593e-10 Force max component initial, final = 0.21741 3.82275e-10 Final line search alpha, max atom move = 1 3.82275e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44696 | 0.44696 | 0.44696 | 0.0 | 85.38 Neigh | 0.0079062 | 0.0079062 | 0.0079062 | 0.0 | 1.51 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 3.22 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.051 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 18 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 : 1092147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092147 -410.40988 -410.40988 106.05427 -297.047 215.52186 399.68795 -410.40988 0 1092200 -410.41074 -410.41074 32.936809 39.257229 60.515579 -0.96238275 -410.41074 0 1092300 -410.41075 -410.41075 -1.1107439 -0.89319568 -2.6820006 0.24296457 -410.41075 0 1092400 -410.41075 -410.41075 -1.2693851 -3.1787873 -0.7415122 0.11214407 -410.41075 0 1092500 -410.41075 -410.41075 0.3241933 -2.7455827 8.5087728 -4.7906103 -410.41075 0 1092600 -410.41075 -410.41075 -0.82908154 -1.0221656 -0.70179606 -0.76328294 -410.41075 0 1092700 -410.41075 -410.41075 0.00068238138 0.001017679 0.00071867765 0.00031078745 -410.41075 0 1092800 -410.41075 -410.41075 6.2324812e-07 5.8942562e-06 -1.0325386e-05 6.300874e-06 -410.41075 0 1092900 -410.41075 -410.41075 8.7129098e-08 -1.1168069e-07 3.3876247e-08 3.3919173e-07 -410.41075 0 1092966 -410.41075 -410.41075 7.12945e-09 8.4590934e-09 8.2787416e-09 4.650515e-09 -410.41075 0 Loop time of 0.611021 on 1 procs for 819 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 = -410.40987992 -410.410751132 -410.410751132 Force two-norm initial, final = 0.47923 1.40141e-11 Force max component initial, final = 0.341835 7.23726e-12 Final line search alpha, max atom move = 1 7.23726e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 84.50 Neigh | 0.016523 | 0.016523 | 0.016523 | 0.0 | 2.70 Comm | 0.019709 | 0.019709 | 0.019709 | 0.0 | 3.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05757 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1092966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092966 -410.36195 -410.36195 147.30892 -319.96403 226.89473 534.99607 -410.36195 0 1093000 -410.36339 -410.36339 -7.0722527 -3.3025821 -15.287176 -2.6269997 -410.36339 0 1093100 -410.36346 -410.36346 -0.89186263 0.60030723 -1.5009264 -1.7749687 -410.36346 0 1093200 -410.36346 -410.36346 0.0050891101 -0.027254833 0.047088196 -0.0045660325 -410.36346 0 1093300 -410.36346 -410.36346 -0.002834814 -0.016768055 -0.0016095253 0.0098731382 -410.36346 0 1093400 -410.36346 -410.36346 -1.8905961e-06 -1.1188579e-06 -2.6867363e-06 -1.866194e-06 -410.36346 0 1093467 -410.36346 -410.36346 7.2568594e-10 5.8894958e-09 8.5368296e-10 -4.5661209e-09 -410.36346 0 Loop time of 0.404297 on 1 procs for 501 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 = -410.361948007 -410.36345785 -410.36345785 Force two-norm initial, final = 0.590114 7.54084e-12 Force max component initial, final = 0.457593 5.03942e-12 Final line search alpha, max atom move = 1 5.03942e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33621 | 0.33621 | 0.33621 | 0.0 | 83.16 Neigh | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.75 Comm | 0.013279 | 0.013279 | 0.013279 | 0.0 | 3.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03903 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 35 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 : 1093467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093467 -410.30741 -410.30741 172.74808 -310.52293 221.42682 607.34036 -410.30741 0 1093500 -410.30921 -410.30921 7.5152712 -35.398659 54.391951 3.5525217 -410.30921 0 1093600 -410.30928 -410.30928 -0.30061904 1.5252629 -1.9796492 -0.44747084 -410.30928 0 1093700 -410.30928 -410.30928 0.42396025 1.7914213 -0.21070347 -0.30883707 -410.30928 0 1093717 -410.30928 -410.30928 -0.044273296 -0.057860181 -0.014104655 -0.060855053 -410.30928 0 Loop time of 0.218758 on 1 procs for 250 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 = -410.307410793 -410.309282677 -410.309282677 Force two-norm initial, final = 0.640096 0.000137996 Force max component initial, final = 0.519525 5.20486e-05 Final line search alpha, max atom move = 1 5.20486e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16978 | 0.16978 | 0.16978 | 0.0 | 77.61 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 9.72 Comm | 0.0075872 | 0.0075872 | 0.0075872 | 0.0 | 3.47 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.12 Other | | 0.01981 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1093717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093717 -410.2525 -410.2525 192.47175 -257.73116 204.08185 631.06456 -410.2525 0 1093800 -410.25441 -410.25441 6.3186702 4.5876815 2.3098781 12.058451 -410.25441 0 1093900 -410.25442 -410.25442 3.297356 4.9566969 4.2167375 0.71863358 -410.25442 0 1094000 -410.25442 -410.25442 1.1186894 1.2671434 1.7982394 0.29068552 -410.25442 0 1094100 -410.25442 -410.25442 -0.61332171 -1.4418408 0.017658536 -0.4157829 -410.25442 0 1094200 -410.25442 -410.25442 0.0008166578 -0.011476257 0.0040786354 0.009847595 -410.25442 0 1094300 -410.25442 -410.25442 -0.00033469264 -0.00081542677 0.00099915502 -0.0011878062 -410.25442 0 1094400 -410.25442 -410.25442 4.6661142e-06 5.8213283e-06 4.2988555e-06 3.8781587e-06 -410.25442 0 1094484 -410.25442 -410.25442 7.2424319e-08 4.8976548e-08 8.0067364e-08 8.8229045e-08 -410.25442 0 Loop time of 0.609685 on 1 procs for 767 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 = -410.252504619 -410.254418988 -410.254418988 Force two-norm initial, final = 0.636161 1.4861e-10 Force max component initial, final = 0.539887 7.5472e-11 Final line search alpha, max atom move = 1 7.5472e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51115 | 0.51115 | 0.51115 | 0.0 | 83.84 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 2.94 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.05974 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1094484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094484 -410.20226 -410.20226 208.01624 -165.00964 178.23167 610.82669 -410.20226 0 1094500 -410.20375 -410.20375 65.568012 23.128754 78.340913 95.234369 -410.20375 0 1094600 -410.20394 -410.20394 -5.2932073 -7.8280838 -5.2894002 -2.762138 -410.20394 0 1094700 -410.20395 -410.20395 -1.2484995 -0.8295695 -1.0671776 -1.8487515 -410.20395 0 1094800 -410.20395 -410.20395 -1.1841233 -1.026059 -1.7308994 -0.79541141 -410.20395 0 1094900 -410.20395 -410.20395 0.011661982 -0.25103727 0.0030075644 0.28301566 -410.20395 0 1095000 -410.20395 -410.20395 0.0016139029 0.0049289984 0.0017233264 -0.0018106161 -410.20395 0 1095100 -410.20395 -410.20395 6.4488581e-08 -9.8954212e-06 -1.076223e-06 1.116511e-05 -410.20395 0 1095200 -410.20395 -410.20395 -1.6890285e-08 9.9670425e-08 -1.269519e-07 -2.3389381e-08 -410.20395 0 1095300 -410.20395 -410.20395 2.4208981e-08 3.7735372e-08 2.370985e-08 1.118172e-08 -410.20395 0 1095316 -410.20395 -410.20395 -5.7694248e-09 1.7570258e-08 -2.3492937e-08 -1.1385596e-08 -410.20395 0 Loop time of 0.66241 on 1 procs for 832 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 = -410.202261956 -410.203948876 -410.203948876 Force two-norm initial, final = 0.588204 3.01914e-11 Force max component initial, final = 0.522648 2.01035e-11 Final line search alpha, max atom move = 1 2.01035e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5574 | 0.5574 | 0.5574 | 0.0 | 84.15 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.40 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 3.49 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.13 Other | | 0.06495 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1095316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095316 -410.1603 -410.1603 210.7044 -61.203668 146.55453 546.76232 -410.1603 0 1095400 -410.16157 -410.16157 0.03323454 1.4025099 -0.40671397 -0.89609226 -410.16157 0 1095500 -410.16157 -410.16157 -0.11621321 0.30682565 -0.47372701 -0.18173826 -410.16157 0 1095600 -410.16157 -410.16157 -0.036393321 -0.053614516 -0.034380958 -0.02118449 -410.16157 0 1095700 -410.16157 -410.16157 -0.00015384582 -0.00012592781 -0.00018636629 -0.00014924336 -410.16157 0 1095787 -410.16157 -410.16157 -1.0685403e-07 -7.9708714e-08 -7.1303229e-08 -1.6955014e-07 -410.16157 0 Loop time of 0.370094 on 1 procs for 471 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 = -410.160296643 -410.161574939 -410.161574939 Force two-norm initial, final = 0.509185 2.07391e-10 Force max component initial, final = 0.467906 1.45089e-10 Final line search alpha, max atom move = 1 1.45089e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30242 | 0.30242 | 0.30242 | 0.0 | 81.71 Neigh | 0.020467 | 0.020467 | 0.020467 | 0.0 | 5.53 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.33 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.11 Other | | 0.03438 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1095787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095787 -410.12885 -410.12885 189.9759 16.541766 110.58931 442.79662 -410.12885 0 1095800 -410.1295 -410.1295 0.13871964 76.026991 -41.272332 -34.3385 -410.1295 0 1095900 -410.12964 -410.12964 -0.54415305 -4.3801776 0.99857105 1.7491474 -410.12964 0 1096000 -410.12964 -410.12964 0.086084328 0.41599753 0.17837993 -0.33612448 -410.12964 0 1096100 -410.12964 -410.12964 0.10508014 0.29813252 -0.13110383 0.14821173 -410.12964 0 1096200 -410.12964 -410.12964 -0.022790663 -0.029627685 -0.016460933 -0.022283373 -410.12964 0 1096300 -410.12964 -410.12964 -2.6930462e-05 -0.00015345791 -0.00016609151 0.00023875803 -410.12964 0 1096400 -410.12964 -410.12964 6.7579195e-06 4.747387e-06 8.7654934e-06 6.7608781e-06 -410.12964 0 1096500 -410.12964 -410.12964 4.6577233e-09 1.413835e-08 9.397926e-09 -9.5631062e-09 -410.12964 0 1096594 -410.12964 -410.12964 1.3038502e-08 9.5228365e-09 1.5931777e-08 1.3660894e-08 -410.12964 0 Loop time of 0.687976 on 1 procs for 807 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 = -410.128849802 -410.129642352 -410.129642352 Force two-norm initial, final = 0.407182 2.10515e-11 Force max component initial, final = 0.378996 1.36383e-11 Final line search alpha, max atom move = 1 1.36383e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57266 | 0.57266 | 0.57266 | 0.0 | 83.24 Neigh | 0.017914 | 0.017914 | 0.017914 | 0.0 | 2.60 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.63 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.07149 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1096594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096594 -410.10902 -410.10902 139.83031 41.416678 69.985473 308.08876 -410.10902 0 1096600 -410.10925 -410.10925 10.850144 18.212148 -2.9812898 17.319575 -410.10925 0 1096700 -410.10937 -410.10937 0.071658365 -0.2430723 -0.52196423 0.98001162 -410.10937 0 1096800 -410.10937 -410.10937 -0.097771028 -0.1991964 -0.37773778 0.2836211 -410.10937 0 1096900 -410.10937 -410.10937 -0.014956465 -0.027031173 0.12588376 -0.14372198 -410.10937 0 1097000 -410.10937 -410.10937 0.015646244 0.031069887 0.010388485 0.0054803596 -410.10937 0 1097100 -410.10937 -410.10937 1.9958547e-05 -2.6413393e-05 0.00010217947 -1.5890437e-05 -410.10937 0 1097200 -410.10937 -410.10937 1.482085e-05 -3.5642688e-06 5.6709731e-05 -8.6829133e-06 -410.10937 0 1097300 -410.10937 -410.10937 1.8545549e-07 2.9019498e-07 1.5803122e-07 1.0814027e-07 -410.10937 0 1097347 -410.10937 -410.10937 3.3910409e-08 7.3284779e-08 2.1228445e-08 7.2180036e-09 -410.10937 0 Loop time of 0.61028 on 1 procs for 753 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 = -410.109018093 -410.109367872 -410.109367872 Force two-norm initial, final = 0.282317 6.66076e-11 Force max component initial, final = 0.263736 6.27408e-11 Final line search alpha, max atom move = 1 6.27408e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 85.71 Neigh | 0.006619 | 0.006619 | 0.006619 | 0.0 | 1.08 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 3.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.06034 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1097347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097347 -410.10111 -410.10111 72.049008 30.741466 27.073185 158.33237 -410.10111 0 1097400 -410.10118 -410.10118 -0.10084375 -1.2572699 -0.90980683 1.8645454 -410.10118 0 1097500 -410.10118 -410.10118 -0.3647445 -0.252892 -0.56656041 -0.27478111 -410.10118 0 1097600 -410.10118 -410.10118 -0.21844878 -0.075904742 -0.39052467 -0.18891693 -410.10118 0 1097700 -410.10118 -410.10118 -0.00066591531 -0.12919168 0.0070493541 0.12014458 -410.10118 0 1097800 -410.10118 -410.10118 0.00019542367 0.00015270544 0.00019578165 0.00023778393 -410.10118 0 1097900 -410.10118 -410.10118 -9.7834988e-06 -5.0681689e-06 -4.1739631e-06 -2.0108364e-05 -410.10118 0 1097991 -410.10118 -410.10118 6.5910716e-10 -6.1134685e-09 3.3392771e-09 4.7515129e-09 -410.10118 0 Loop time of 0.577985 on 1 procs for 644 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 = -410.1011104 -410.101183552 -410.101183552 Force two-norm initial, final = 0.143095 1.54343e-11 Force max component initial, final = 0.135553 5.23417e-12 Final line search alpha, max atom move = 1 5.23417e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48174 | 0.48174 | 0.48174 | 0.0 | 83.35 Neigh | 0.0077732 | 0.0077732 | 0.0077732 | 0.0 | 1.34 Comm | 0.021227 | 0.021227 | 0.021227 | 0.0 | 3.67 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.06645 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1097991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097991 -410.105 -410.105 -0.015058493 10.519383 -14.919304 4.3547448 -410.105 0 1098000 -410.10502 -410.10502 -3.5106952 -8.5955367 3.0194918 -4.9560406 -410.10502 0 1098100 -410.10503 -410.10503 0.25473446 0.011717665 -0.20695928 0.95944499 -410.10503 0 1098200 -410.10503 -410.10503 0.15749457 0.21923288 0.1148556 0.13839523 -410.10503 0 1098300 -410.10503 -410.10503 0.088108865 0.078384889 0.050426053 0.13551565 -410.10503 0 1098400 -410.10503 -410.10503 0.015405118 0.0075123986 0.0099320706 0.028770886 -410.10503 0 1098500 -410.10503 -410.10503 4.1898751e-05 4.900504e-05 5.2925291e-05 2.376592e-05 -410.10503 0 1098600 -410.10503 -410.10503 8.3583591e-07 7.5643364e-06 -3.61951e-06 -1.4373186e-06 -410.10503 0 1098700 -410.10503 -410.10503 2.7060516e-08 1.7002838e-07 -1.3778914e-07 4.8942312e-08 -410.10503 0 1098746 -410.10503 -410.10503 5.9203888e-09 5.2889243e-09 2.8311577e-09 9.6410844e-09 -410.10503 0 Loop time of 0.622558 on 1 procs for 755 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 = -410.105001706 -410.105026761 -410.105026761 Force two-norm initial, final = 0.0292317 1.1827e-11 Force max component initial, final = 0.0127736 8.25442e-12 Final line search alpha, max atom move = 1 8.25442e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5339 | 0.5339 | 0.5339 | 0.0 | 85.76 Neigh | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.28 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 3.17 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.13 Other | | 0.06625 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1098746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098746 -410.12031 -410.12031 -70.471455 -7.1881312 -54.556919 -149.66932 -410.12031 0 1098800 -410.12052 -410.12052 -1.6184661 0.48253197 -1.4885766 -3.8493536 -410.12052 0 1098900 -410.12052 -410.12052 0.37857199 -0.5749017 -0.24139979 1.9520174 -410.12052 0 1099000 -410.12052 -410.12052 0.0037872386 0.018169428 0.082035131 -0.088842843 -410.12052 0 1099100 -410.12052 -410.12052 -1.8529038e-07 1.3533457e-07 -1.3491555e-06 6.5794974e-07 -410.12052 0 1099179 -410.12052 -410.12052 1.0532487e-08 1.7792719e-08 8.0367878e-09 5.7679553e-09 -410.12052 0 Loop time of 0.346585 on 1 procs for 433 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 = -410.120311256 -410.120522709 -410.120522709 Force two-norm initial, final = 0.151299 6.43204e-11 Force max component initial, final = 0.128143 1.52328e-11 Final line search alpha, max atom move = 1 1.52328e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29328 | 0.29328 | 0.29328 | 0.0 | 84.62 Neigh | 0.0068161 | 0.0068161 | 0.0068161 | 0.0 | 1.97 Comm | 0.011657 | 0.011657 | 0.011657 | 0.0 | 3.36 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03435 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1099179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099179 -410.14641 -410.14641 -125.60825 7.6563828 -89.872904 -294.60822 -410.14641 0 1099200 -410.14695 -410.14695 -27.45954 -60.80899 -44.003835 22.434205 -410.14695 0 1099300 -410.147 -410.147 -7.9301174 -11.895386 -9.0336397 -2.8613267 -410.147 0 1099400 -410.147 -410.147 0.021877562 -0.047215656 -0.010099245 0.12294759 -410.147 0 1099500 -410.147 -410.147 0.00036974506 9.9219675e-05 0.00023080796 0.00077920753 -410.147 0 1099600 -410.147 -410.147 -8.4336643e-07 -1.2645572e-05 8.488329e-06 1.6271433e-06 -410.147 0 1099685 -410.147 -410.147 -7.4485059e-09 -9.9019196e-09 -8.4392247e-09 -4.0043733e-09 -410.147 0 Loop time of 0.445598 on 1 procs for 506 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 = -410.146412205 -410.146998432 -410.146998432 Force two-norm initial, final = 0.283228 1.40346e-11 Force max component initial, final = 0.252222 8.47623e-12 Final line search alpha, max atom move = 1 8.47623e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35973 | 0.35973 | 0.35973 | 0.0 | 80.73 Neigh | 0.026185 | 0.026185 | 0.026185 | 0.0 | 5.88 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.43 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.04379 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1099685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099685 -410.1823 -410.1823 -157.17774 67.781614 -120.44147 -418.87337 -410.1823 0 1099700 -410.18321 -410.18321 -67.276121 -102.6436 -14.569593 -84.615176 -410.18321 0 1099800 -410.18334 -410.18334 -3.7818787 -1.5636966 -7.7799819 -2.0019578 -410.18334 0 1099900 -410.18335 -410.18335 -1.6200951 -0.88027142 -3.1232006 -0.85681331 -410.18335 0 1100000 -410.18335 -410.18335 -1.4049835 0.6070856 -1.9811257 -2.8409103 -410.18335 0 1100100 -410.18335 -410.18335 -0.0016738039 -0.044817091 0.098362643 -0.058566964 -410.18335 0 1100200 -410.18335 -410.18335 -0.0078350844 0.045903749 -0.088038263 0.018629261 -410.18335 0 1100300 -410.18335 -410.18335 -2.0725824e-05 7.6051538e-05 9.3949096e-05 -0.00023217811 -410.18335 0 1100400 -410.18335 -410.18335 -8.8560354e-07 1.0518767e-07 -1.6875746e-06 -1.0744237e-06 -410.18335 0 1100424 -410.18335 -410.18335 1.064555e-06 4.2259441e-06 3.6074762e-06 -4.6397552e-06 -410.18335 0 Loop time of 0.639629 on 1 procs for 739 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 = -410.182296612 -410.183350098 -410.183350098 Force two-norm initial, final = 0.400544 6.31308e-09 Force max component initial, final = 0.35857 3.97197e-09 Final line search alpha, max atom move = 1 3.97197e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53004 | 0.53004 | 0.53004 | 0.0 | 82.87 Neigh | 0.02168 | 0.02168 | 0.02168 | 0.0 | 3.39 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 3.31 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.13 Other | | 0.06576 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1100424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100424 -410.22624 -410.22624 -172.01068 146.36259 -148.08976 -514.30486 -410.22624 0 1100500 -410.22772 -410.22772 12.694823 22.577614 6.6257987 8.8810574 -410.22772 0 1100600 -410.22773 -410.22773 1.540265 1.5753464 2.7130944 0.33235429 -410.22773 0 1100700 -410.22775 -410.22775 1.0159687 0.87452299 1.422183 0.75120021 -410.22775 0 1100800 -410.22775 -410.22775 -0.044299324 -0.31017464 -0.063018857 0.24029553 -410.22775 0 1100900 -410.22775 -410.22775 -0.0054358278 -0.0070901151 -0.0020581573 -0.0071592109 -410.22775 0 1101000 -410.22775 -410.22775 -5.7208606e-06 -3.8097803e-05 2.0037175e-05 8.9804648e-07 -410.22775 0 1101100 -410.22775 -410.22775 -1.6449326e-08 -1.7040268e-09 1.6732221e-08 -6.4376172e-08 -410.22775 0 1101176 -410.22775 -410.22775 4.0755635e-09 1.3789205e-08 8.4832983e-09 -1.0045813e-08 -410.22775 0 Loop time of 0.674074 on 1 procs for 752 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 = -410.226240115 -410.227748036 -410.227748036 Force two-norm initial, final = 0.499768 3.86937e-11 Force max component initial, final = 0.440203 1.1799e-11 Final line search alpha, max atom move = 1 1.1799e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54368 | 0.54368 | 0.54368 | 0.0 | 80.66 Neigh | 0.038594 | 0.038594 | 0.038594 | 0.0 | 5.73 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 3.46 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.06751 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 80 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 : 1101176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101176 -410.27547 -410.27547 -177.09686 214.17976 -173.04758 -572.42278 -410.27547 0 1101200 -410.27717 -410.27717 -1.49367 -69.515424 85.07595 -20.041536 -410.27717 0 1101300 -410.27727 -410.27727 -8.2480933 -14.868397 3.4178558 -13.293739 -410.27727 0 1101400 -410.27728 -410.27728 -5.1869791 -5.3660662 -10.968542 0.7736707 -410.27728 0 1101500 -410.27729 -410.27729 -4.4531933 -3.0557331 -0.42659753 -9.8772494 -410.27729 0 1101600 -410.2773 -410.2773 -0.37528801 -1.8667545 -0.23034369 0.97123413 -410.2773 0 1101700 -410.2773 -410.2773 0.13756899 0.26378087 0.11956074 0.029365383 -410.2773 0 1101800 -410.2773 -410.2773 0.0015913909 0.0048526473 0.0022163175 -0.002294792 -410.2773 0 1101900 -410.2773 -410.2773 2.8405905e-07 -8.5470661e-05 0.00010240477 -1.6081934e-05 -410.2773 0 1101997 -410.2773 -410.2773 -7.9736323e-09 3.066433e-09 -2.8308459e-08 1.321129e-09 -410.2773 0 Loop time of 0.720473 on 1 procs for 821 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 = -410.275470344 -410.27729704 -410.27729704 Force two-norm initial, final = 0.568838 2.57752e-11 Force max component initial, final = 0.489872 2.4224e-11 Final line search alpha, max atom move = 1 2.4224e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57802 | 0.57802 | 0.57802 | 0.0 | 80.23 Neigh | 0.046098 | 0.046098 | 0.046098 | 0.0 | 6.40 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 3.46 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.13 Other | | 0.07028 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 94 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 : 1101997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101997 -410.32581 -410.32581 -173.0474 255.28065 -193.40642 -581.01644 -410.32581 0 1102000 -410.32611 -410.32611 136.48011 -285.79658 485.10674 210.13019 -410.32611 0 1102100 -410.32767 -410.32767 -4.7724611 2.8431249 1.3464143 -18.506922 -410.32767 0 1102200 -410.32768 -410.32768 -1.5216728 -2.8681099 -2.2740124 0.57710406 -410.32768 0 1102300 -410.32768 -410.32768 -1.7258643 -1.4733421 -1.1085794 -2.5956715 -410.32768 0 1102400 -410.32768 -410.32768 0.015514666 -0.053779107 -0.038225512 0.13854862 -410.32768 0 1102500 -410.32768 -410.32768 1.1067158e-05 -0.00037492397 0.0001852032 0.00022292225 -410.32768 0 1102600 -410.32768 -410.32768 8.3266989e-07 7.1660386e-07 7.4559335e-07 1.0358125e-06 -410.32768 0 1102653 -410.32768 -410.32768 5.1116627e-07 2.6711062e-07 9.9607628e-07 2.703119e-07 -410.32768 0 Loop time of 0.540899 on 1 procs for 656 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 = -410.325812657 -410.327676344 -410.327676344 Force two-norm initial, final = 0.591497 9.14333e-10 Force max component initial, final = 0.497147 8.52251e-10 Final line search alpha, max atom move = 1 8.52251e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44928 | 0.44928 | 0.44928 | 0.0 | 83.06 Neigh | 0.017386 | 0.017386 | 0.017386 | 0.0 | 3.21 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 3.37 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05522 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1102653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102653 -410.3715 -410.3715 -150.0242 275.17425 -205.00865 -520.23819 -410.3715 0 1102700 -410.37295 -410.37295 -4.0098837 -0.2903252 0.12385768 -11.863184 -410.37295 0 1102800 -410.373 -410.373 -0.52364217 -0.4105127 -0.50570196 -0.65471185 -410.373 0 1102900 -410.373 -410.373 0.27756905 -0.21076379 0.71934586 0.32412509 -410.373 0 1103000 -410.373 -410.373 0.051997912 -0.21577177 0.22450585 0.14725966 -410.373 0 1103100 -410.373 -410.373 -0.00090092315 -0.00093945066 -0.00094482935 -0.00081848942 -410.373 0 1103200 -410.373 -410.373 -2.5564715e-06 -7.0296329e-06 4.6044225e-06 -5.2442041e-06 -410.373 0 1103300 -410.373 -410.373 -1.5432665e-08 1.1571134e-08 1.5622472e-08 -7.3491601e-08 -410.373 0 1103337 -410.373 -410.373 -7.2327117e-09 -9.9197468e-09 -1.7571094e-10 -1.1602677e-08 -410.373 0 Loop time of 0.591409 on 1 procs for 684 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 = -410.371504642 -410.373000385 -410.373000385 Force two-norm initial, final = 0.552972 1.31714e-11 Force max component initial, final = 0.445073 9.92773e-12 Final line search alpha, max atom move = 1 9.92773e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 82.19 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 4.12 Comm | 0.020111 | 0.020111 | 0.020111 | 0.0 | 3.40 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.06 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1103337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103337 -410.40541 -410.40541 -98.819801 278.21041 -201.50476 -373.16506 -410.40541 0 1103400 -410.40619 -410.40619 -1.9337518 1.6719676 -2.0545724 -5.4186507 -410.40619 0 1103500 -410.40621 -410.40621 -2.5081677 -3.2003762 -2.7396464 -1.5844804 -410.40621 0 1103600 -410.40621 -410.40621 0.2907883 -0.57481436 1.1964604 0.25071888 -410.40621 0 1103700 -410.40621 -410.40621 -0.0033061298 0.09233468 -0.11911516 0.016862092 -410.40621 0 1103800 -410.40621 -410.40621 -0.0014945369 -0.0028744301 0.0017640982 -0.0033732787 -410.40621 0 1103857 -410.40621 -410.40621 0.0001072122 0.00021219041 3.863115e-05 7.0815046e-05 -410.40621 0 Loop time of 0.432959 on 1 procs for 520 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 = -410.405410343 -410.406206163 -410.406206163 Force two-norm initial, final = 0.44639 2.25481e-07 Force max component initial, final = 0.319206 1.81442e-07 Final line search alpha, max atom move = 1 1.81442e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35462 | 0.35462 | 0.35462 | 0.0 | 81.91 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 4.08 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.34 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.11 Other | | 0.04565 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1103857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103857 -410.42005 -410.42005 -18.968282 262.12925 -178.68417 -140.34993 -410.42005 0 1103900 -410.42021 -410.42021 -2.0526484 -3.4383833 4.6540623 -7.3736243 -410.42021 0 1104000 -410.42021 -410.42021 1.7875705 2.1958059 -2.6915613 5.8584668 -410.42021 0 1104100 -410.42022 -410.42022 0.82273782 1.6596903 1.1267625 -0.31823932 -410.42022 0 1104200 -410.42022 -410.42022 0.054417531 -0.10849171 -0.27050563 0.54224993 -410.42022 0 1104300 -410.42022 -410.42022 -0.18344149 -0.21252452 -0.1916065 -0.14619345 -410.42022 0 1104400 -410.42022 -410.42022 0.00054138465 0.00058012296 0.0030863596 -0.0020423287 -410.42022 0 1104500 -410.42022 -410.42022 5.1849245e-06 3.1336098e-06 6.3252155e-06 6.0959483e-06 -410.42022 0 1104593 -410.42022 -410.42022 -1.9442849e-07 5.0855642e-07 1.5353101e-07 -1.2453729e-06 -410.42022 0 Loop time of 0.608739 on 1 procs for 736 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 = -410.420048444 -410.420216368 -410.420216368 Force two-norm initial, final = 0.29988 1.18943e-09 Force max component initial, final = 0.224206 1.06527e-09 Final line search alpha, max atom move = 1 1.06527e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50739 | 0.50739 | 0.50739 | 0.0 | 83.35 Neigh | 0.017135 | 0.017135 | 0.017135 | 0.0 | 2.81 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 3.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.0628 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1104593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104593 -410.40976 -410.40976 78.287814 221.74451 -140.00858 153.1275 -410.40976 0 1104600 -410.4099 -410.4099 -5.9289655 -11.941601 -3.6213416 -2.2239534 -410.4099 0 1104700 -410.40994 -410.40994 -0.48063167 -1.2843722 1.0976764 -1.2551992 -410.40994 0 1104800 -410.40995 -410.40995 -0.65197137 -1.9050008 -0.17994196 0.1290287 -410.40995 0 1104900 -410.40995 -410.40995 -1.0312863 -2.0186301 -0.176113 -0.89911578 -410.40995 0 1105000 -410.40995 -410.40995 0.3315205 0.63495192 0.032117805 0.32749176 -410.40995 0 1105067 -410.40995 -410.40995 0.04118073 0.048372426 0.045046659 0.030123105 -410.40995 0 Loop time of 0.432859 on 1 procs for 474 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 = -410.409758296 -410.409946214 -410.409946214 Force two-norm initial, final = 0.265028 6.25805e-05 Force max component initial, final = 0.18966 4.13701e-05 Final line search alpha, max atom move = 1 4.13701e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36637 | 0.36637 | 0.36637 | 0.0 | 84.64 Neigh | 0.0061283 | 0.0061283 | 0.0061283 | 0.0 | 1.42 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 3.98 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.13 Other | | 0.0425 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 12 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 : 1105067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105067 -410.37298 -410.37298 175.79177 157.19551 -93.612851 463.79265 -410.37298 0 1105100 -410.37407 -410.37407 12.800139 28.262539 19.613284 -9.4754052 -410.37407 0 1105200 -410.37414 -410.37414 0.52498404 0.5215298 0.9109732 0.14244913 -410.37414 0 1105300 -410.37414 -410.37414 -0.0047636779 0.38639079 0.10582097 -0.50650279 -410.37414 0 1105400 -410.37414 -410.37414 0.021078675 0.051040607 -0.067832306 0.080027723 -410.37414 0 1105487 -410.37414 -410.37414 -0.005133525 0.0054802653 -0.023603554 0.0027227135 -410.37414 0 Loop time of 0.363912 on 1 procs for 420 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 = -410.372981744 -410.374136191 -410.374136191 Force two-norm initial, final = 0.448466 2.55659e-05 Force max component initial, final = 0.39671 2.01944e-05 Final line search alpha, max atom move = 1 2.01944e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28919 | 0.28919 | 0.28919 | 0.0 | 79.47 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 7.30 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 3.49 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.12 Other | | 0.03499 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1105487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105487 -410.31297 -410.31297 255.82402 74.969702 -49.605929 742.10828 -410.31297 0 1105500 -410.31532 -410.31532 108.55058 -104.59555 221.5924 208.65488 -410.31532 0 1105600 -410.31574 -410.31574 -7.0558304 -7.5606945 -6.1293053 -7.4774914 -410.31574 0 1105700 -410.31575 -410.31575 1.8246174 2.7629714 1.4486383 1.2622426 -410.31575 0 1105800 -410.31575 -410.31575 0.93456642 1.2355571 0.80306207 0.76508007 -410.31575 0 1105900 -410.31575 -410.31575 0.024615594 0.041697413 0.014616894 0.017532475 -410.31575 0 1106000 -410.31575 -410.31575 -0.0022304396 -0.0020275983 -0.00075826576 -0.0039054548 -410.31575 0 1106100 -410.31575 -410.31575 -0.00023980246 -6.9247358e-05 -0.00062987848 -2.0281531e-05 -410.31575 0 1106200 -410.31575 -410.31575 -2.4723422e-08 5.5034586e-06 6.8425366e-06 -1.2420165e-05 -410.31575 0 1106300 -410.31575 -410.31575 9.661912e-09 -4.5479267e-09 -3.5552832e-08 6.9086494e-08 -410.31575 0 1106330 -410.31575 -410.31575 -1.0234838e-08 -1.9061612e-08 1.7350582e-09 -1.3377961e-08 -410.31575 0 Loop time of 0.810053 on 1 procs for 843 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 = -410.312966954 -410.315746472 -410.315746472 Force two-norm initial, final = 0.67601 2.45027e-11 Force max component initial, final = 0.634856 1.63112e-11 Final line search alpha, max atom move = 1 1.63112e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6483 | 0.6483 | 0.6483 | 0.0 | 80.03 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 5.31 Comm | 0.040039 | 0.040039 | 0.040039 | 0.0 | 4.94 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.12 Other | | 0.07759 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1106330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106330 -410.23624 -410.23624 305.19312 -16.057159 -16.798245 948.43476 -410.23624 0 1106400 -410.24059 -410.24059 -3.4854768 -3.2118592 3.8539474 -11.098518 -410.24059 0 1106500 -410.24062 -410.24062 -4.4411599 -4.7317892 -3.7683986 -4.823292 -410.24062 0 1106600 -410.24062 -410.24062 -0.65432203 -0.88591142 -1.4142521 0.33719749 -410.24062 0 1106700 -410.24062 -410.24062 1.0101062 0.80594127 0.77433979 1.4500375 -410.24062 0 1106800 -410.24062 -410.24062 0.11472809 0.15913923 0.0076817116 0.17736333 -410.24062 0 1106900 -410.24062 -410.24062 0.001474452 0.011927185 0.004168091 -0.01167192 -410.24062 0 1107000 -410.24062 -410.24062 0.0079740974 0.014378228 0.0039491504 0.0055949138 -410.24062 0 1107094 -410.24062 -410.24062 2.3429991e-06 6.2814753e-05 -5.8724149e-05 2.9383939e-06 -410.24062 0 Loop time of 0.659367 on 1 procs for 764 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 = -410.236237303 -410.240620891 -410.240620891 Force two-norm initial, final = 0.858574 8.9422e-08 Force max component initial, final = 0.811521 5.37683e-08 Final line search alpha, max atom move = 1 5.37683e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53643 | 0.53643 | 0.53643 | 0.0 | 81.36 Neigh | 0.032705 | 0.032705 | 0.032705 | 0.0 | 4.96 Comm | 0.022371 | 0.022371 | 0.022371 | 0.0 | 3.39 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.06686 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1107094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107094 -410.15002 -410.15002 321.34876 -105.93257 -0.3268778 1070.3057 -410.15002 0 1107100 -410.15406 -410.15406 26.376337 105.26628 10.838168 -36.975432 -410.15406 0 1107200 -410.15543 -410.15543 13.513733 11.572108 15.499311 13.46978 -410.15543 0 1107300 -410.15544 -410.15544 -0.85303065 0.20654375 -1.1782806 -1.5873551 -410.15544 0 1107400 -410.15544 -410.15544 0.15010779 0.087911248 0.28668335 0.075728773 -410.15544 0 1107500 -410.15544 -410.15544 -0.0025334652 -0.031255495 0.0069610652 0.016694034 -410.15544 0 1107600 -410.15544 -410.15544 -0.0045808927 -0.0016157981 -0.00099378307 -0.011133097 -410.15544 0 1107700 -410.15544 -410.15544 8.1698913e-05 0.0026201443 -0.0011730007 -0.0012020469 -410.15544 0 1107800 -410.15544 -410.15544 0.0046252398 0.0046669942 0.0046281209 0.0045806044 -410.15544 0 1107900 -410.15544 -410.15544 -6.9649097e-07 -7.1201066e-07 -7.3047434e-07 -6.469879e-07 -410.15544 0 1107949 -410.15544 -410.15544 -5.0448602e-10 -3.8708707e-09 8.6399691e-10 1.4934158e-09 -410.15544 0 Loop time of 0.737274 on 1 procs for 855 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 = -410.15001863 -410.155440516 -410.155440516 Force two-norm initial, final = 0.972786 6.79686e-12 Force max component initial, final = 0.916013 3.3144e-12 Final line search alpha, max atom move = 1 3.3144e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 81.36 Neigh | 0.03453 | 0.03453 | 0.03453 | 0.0 | 4.68 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.40 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.13 Other | | 0.07679 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1107949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107949 -410.06061 -410.06061 317.76453 -175.9844 4.4471165 1124.8309 -410.06061 0 1108000 -410.0663 -410.0663 -10.722472 2.0976388 -23.301924 -10.963132 -410.0663 0 1108100 -410.0664 -410.0664 -3.8746118 -5.3575831 -3.581487 -2.6847653 -410.0664 0 1108200 -410.0664 -410.0664 -9.8810011e-05 0.093863101 -0.029448205 -0.064711327 -410.0664 0 1108300 -410.0664 -410.0664 -0.01585286 -0.03509465 0.011695066 -0.024158998 -410.0664 0 1108400 -410.0664 -410.0664 -1.4133147e-07 6.7283556e-06 5.943274e-07 -7.7466774e-06 -410.0664 0 1108483 -410.0664 -410.0664 1.4115801e-09 -1.6949954e-07 -5.6439347e-08 2.3017362e-07 -410.0664 0 Loop time of 0.460385 on 1 procs for 534 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 = -410.060612959 -410.066403382 -410.066403382 Force two-norm initial, final = 1.02785 2.50459e-10 Force max component initial, final = 0.962916 1.97e-10 Final line search alpha, max atom move = 1 1.97e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37088 | 0.37088 | 0.37088 | 0.0 | 80.56 Neigh | 0.026454 | 0.026454 | 0.026454 | 0.0 | 5.75 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.46 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.13 Other | | 0.04643 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 55 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 : 1108483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108483 -409.97334 -409.97334 312.31108 -203.99715 9.6898313 1131.2406 -409.97334 0 1108500 -409.97832 -409.97832 10.695696 88.247522 -27.414665 -28.74577 -409.97832 0 1108600 -409.97896 -409.97896 3.2501403 3.379321 1.2171231 5.1539768 -409.97896 0 1108700 -409.97897 -409.97897 -0.28383869 -0.65140504 -0.28918131 0.089070296 -409.97897 0 1108800 -409.97897 -409.97897 -0.30193389 -0.57152864 0.12237829 -0.45665131 -409.97897 0 1108900 -409.97897 -409.97897 0.099887355 0.079055963 0.12498647 0.095619633 -409.97897 0 1109000 -409.97897 -409.97897 0.0012502562 0.0011028685 0.0013985166 0.0012493836 -409.97897 0 1109084 -409.97897 -409.97897 7.5233232e-06 -5.7125951e-06 2.5715062e-05 2.5675031e-06 -409.97897 0 Loop time of 0.504064 on 1 procs for 601 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 = -409.973344141 -409.978974566 -409.978974566 Force two-norm initial, final = 1.03514 8.66608e-08 Force max component initial, final = 0.968649 2.20241e-08 Final line search alpha, max atom move = 1 2.20241e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40788 | 0.40788 | 0.40788 | 0.0 | 80.92 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 5.65 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.42 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.04969 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 62 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 : 1109084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109084 -410.01016 -410.01016 -132.46453 -47.674928 82.533595 -432.25227 -410.01016 0 1109100 -410.01083 -410.01083 -39.224299 -112.01736 -64.947297 59.291759 -410.01083 0 1109200 -410.01092 -410.01092 -1.3060037 13.816889 1.7041068 -19.439007 -410.01092 0 1109300 -410.01093 -410.01093 -0.39650548 1.5058889 -1.6282166 -1.0671888 -410.01093 0 1109400 -410.01093 -410.01093 -0.25948967 -0.53028866 -0.8821659 0.63398556 -410.01093 0 1109500 -410.01093 -410.01093 0.2103932 0.16385221 0.29572877 0.17159861 -410.01093 0 1109600 -410.01093 -410.01093 -0.0066616643 -0.0027780616 -0.016752027 -0.00045490441 -410.01093 0 1109700 -410.01093 -410.01093 6.2564761e-06 -5.7556979e-05 0.00014935166 -7.3025248e-05 -410.01093 0 1109800 -410.01093 -410.01093 -3.9269186e-07 9.575324e-07 6.8826048e-07 -2.8238685e-06 -410.01093 0 1109900 -410.01093 -410.01093 6.067364e-09 4.606822e-09 3.1666732e-09 1.0428597e-08 -410.01093 0 1109937 -410.01093 -410.01093 -2.3990479e-09 1.4828654e-09 -2.2573385e-09 -6.4226706e-09 -410.01093 0 Loop time of 0.735978 on 1 procs for 853 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 = -410.010156843 -410.010929618 -410.010929618 Force two-norm initial, final = 0.394179 9.49678e-12 Force max component initial, final = 0.370222 5.50137e-12 Final line search alpha, max atom move = 1 5.50137e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60214 | 0.60214 | 0.60214 | 0.0 | 81.81 Neigh | 0.033984 | 0.033984 | 0.033984 | 0.0 | 4.62 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 3.40 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.12 Other | | 0.0737 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 78 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 : 1109937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109937 -409.92621 -409.92621 295.13621 -198.37108 26.550787 1057.2289 -409.92621 0 1110000 -409.93095 -409.93095 -37.082553 -102.41215 7.8991069 -16.734615 -409.93095 0 1110100 -409.931 -409.931 -1.9567662 0.86188937 -4.6654072 -2.0667806 -409.931 0 1110200 -409.931 -409.931 -0.32193337 -0.2303885 0.2514938 -0.98690541 -409.931 0 1110300 -409.931 -409.931 0.25664869 0.29748026 0.27832657 0.19413923 -409.931 0 1110400 -409.931 -409.931 -0.0025942237 0.0084172206 0.0035822868 -0.019782179 -409.931 0 1110500 -409.931 -409.931 -0.0010818497 -0.00080594056 -0.0024116515 -2.7957096e-05 -409.931 0 1110600 -409.931 -409.931 2.3554985e-05 -0.00014761432 -1.4516623e-06 0.00021973094 -409.931 0 1110700 -409.931 -409.931 9.1959682e-08 1.6107849e-07 -4.8734705e-08 1.6353526e-07 -409.931 0 1110800 -409.931 -409.931 1.1285732e-09 -6.5583186e-09 1.2009882e-08 -2.0658434e-09 -409.931 0 1110818 -409.931 -409.931 7.8010526e-09 -3.3943566e-09 1.5616117e-08 1.1181398e-08 -409.931 0 Loop time of 0.798774 on 1 procs for 881 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 = -409.926207258 -409.931001682 -409.931001682 Force two-norm initial, final = 0.96704 1.71714e-11 Force max component initial, final = 0.905407 1.33766e-11 Final line search alpha, max atom move = 1 1.33766e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65286 | 0.65286 | 0.65286 | 0.0 | 81.73 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 4.46 Comm | 0.027199 | 0.027199 | 0.027199 | 0.0 | 3.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.13 Other | | 0.08184 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1110818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110818 -409.85614 -409.85614 290.92476 -149.95603 34.381786 988.34853 -409.85614 0 1110900 -409.8601 -409.8601 -3.1938753 -6.4688254 -5.0077907 1.8949901 -409.8601 0 1111000 -409.86019 -409.86019 -0.43980214 -0.99236445 -0.56035377 0.23331181 -409.86019 0 1111100 -409.86019 -409.86019 -0.59398029 -0.49020426 -0.54199299 -0.74974364 -409.86019 0 1111200 -409.86019 -409.86019 -0.049486977 0.0051900628 -0.056122588 -0.097528405 -409.86019 0 1111300 -409.86019 -409.86019 -0.041247762 -0.016793104 -0.061082837 -0.045867346 -409.86019 0 1111400 -409.86019 -409.86019 -2.8795284e-05 -0.0011272439 -0.0021117791 0.0031526371 -409.86019 0 1111500 -409.86019 -409.86019 0.000133555 0.00019368022 2.0994954e-05 0.00018598981 -409.86019 0 1111552 -409.86019 -409.86019 -9.3640316e-08 -1.4266854e-05 1.4015941e-05 -3.0007745e-08 -409.86019 0 Loop time of 0.643477 on 1 procs for 734 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 = -409.856139498 -409.860187612 -409.860187612 Force two-norm initial, final = 0.897207 1.869e-08 Force max component initial, final = 0.846634 1.22262e-08 Final line search alpha, max atom move = 1 1.22262e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5284 | 0.5284 | 0.5284 | 0.0 | 82.12 Neigh | 0.026926 | 0.026926 | 0.026926 | 0.0 | 4.18 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 3.43 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.06513 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 58 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 : 1111552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111552 -409.79773 -409.79773 265.64223 -102.26227 29.618651 869.57032 -409.79773 0 1111600 -409.80068 -409.80068 27.669668 75.369104 -27.922115 35.562015 -409.80068 0 1111700 -409.80079 -409.80079 -1.2248259 -0.10178659 -0.21384246 -3.3588485 -409.80079 0 1111800 -409.8008 -409.8008 -0.7464383 -0.31372935 0.2868358 -2.2124214 -409.8008 0 1111900 -409.8008 -409.8008 -0.42499636 -1.6751745 0.78727313 -0.38708768 -409.8008 0 1112000 -409.8008 -409.8008 0.040696175 0.044140278 0.050961578 0.02698667 -409.8008 0 1112100 -409.8008 -409.8008 -9.5761502e-05 -0.0025148953 0.0010332116 0.0011943992 -409.8008 0 1112200 -409.8008 -409.8008 -0.00019897355 8.0630621e-05 -0.00011498922 -0.00056256204 -409.8008 0 1112300 -409.8008 -409.8008 5.696707e-06 7.1450002e-07 4.3023834e-06 1.2073238e-05 -409.8008 0 1112393 -409.8008 -409.8008 -5.7835967e-09 -1.4939604e-08 2.7889551e-09 -5.200141e-09 -409.8008 0 Loop time of 0.753252 on 1 procs for 841 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 = -409.79773458 -409.800798751 -409.800798751 Force two-norm initial, final = 0.784721 1.69348e-11 Force max component initial, final = 0.74508 1.28052e-11 Final line search alpha, max atom move = 1 1.28052e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6289 | 0.6289 | 0.6289 | 0.0 | 83.49 Neigh | 0.020287 | 0.020287 | 0.020287 | 0.0 | 2.69 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 3.43 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.13 Other | | 0.07711 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 46 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 : 1112393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112393 -409.75128 -409.75128 218.58939 -72.307314 13.733211 714.34227 -409.75128 0 1112400 -409.75273 -409.75273 -18.046537 -63.616886 -32.826674 42.303949 -409.75273 0 1112500 -409.75332 -409.75332 -0.44867384 6.0230205 -8.115491 0.74644897 -409.75332 0 1112600 -409.75332 -409.75332 0.27590344 -0.12758756 -0.52095531 1.4762532 -409.75332 0 1112700 -409.75332 -409.75332 0.92860361 0.8090552 0.31669907 1.6600566 -409.75332 0 1112800 -409.75332 -409.75332 -0.0042280088 -0.02499968 0.069992361 -0.057676708 -409.75332 0 1112900 -409.75332 -409.75332 -0.00046257663 0.0024845826 -0.0069923532 0.0031200407 -409.75332 0 1113000 -409.75332 -409.75332 -0.00016547611 -0.00019075439 -0.00014983731 -0.00015583662 -409.75332 0 1113100 -409.75332 -409.75332 -5.7418538e-07 -1.8697472e-06 -6.4160739e-07 7.8879844e-07 -409.75332 0 1113200 -409.75332 -409.75332 -8.8735728e-09 -2.5457138e-08 -1.1171663e-08 1.0008083e-08 -409.75332 0 1113237 -409.75332 -409.75332 1.3901587e-08 2.6351546e-08 7.6049205e-09 7.7482938e-09 -409.75332 0 Loop time of 0.744325 on 1 procs for 844 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 = -409.751280716 -409.753320477 -409.753320477 Force two-norm initial, final = 0.642535 2.56751e-11 Force max component initial, final = 0.612222 2.25905e-11 Final line search alpha, max atom move = 1 2.25905e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61699 | 0.61699 | 0.61699 | 0.0 | 82.89 Neigh | 0.026599 | 0.026599 | 0.026599 | 0.0 | 3.57 Comm | 0.024389 | 0.024389 | 0.024389 | 0.0 | 3.28 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.12 Other | | 0.07522 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1113237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113237 -409.71625 -409.71625 164.21742 -51.121797 -0.87030528 544.64436 -409.71625 0 1113300 -409.71739 -409.71739 14.334172 11.101237 12.608249 19.29303 -409.71739 0 1113400 -409.71742 -409.71742 -0.4754928 0.30254441 -3.1639901 1.4349673 -409.71742 0 1113500 -409.71742 -409.71742 0.60886975 0.69026627 0.59586595 0.54047703 -409.71742 0 1113600 -409.71742 -409.71742 0.061916879 0.15884109 -0.18933733 0.21624688 -409.71742 0 1113700 -409.71742 -409.71742 -0.016746996 -0.016417987 -0.019014298 -0.014808704 -409.71742 0 1113800 -409.71742 -409.71742 -0.00035166968 -0.00042453669 -7.4309452e-05 -0.0005561629 -409.71742 0 1113900 -409.71742 -409.71742 -1.1576733e-07 -2.1960531e-05 0.00010374205 -8.2128821e-05 -409.71742 0 1114000 -409.71742 -409.71742 -6.5499345e-09 3.2367944e-09 -1.480016e-08 -8.086438e-09 -409.71742 0 1114054 -409.71742 -409.71742 -4.5867247e-09 -5.64082e-10 -8.8600031e-09 -4.336089e-09 -409.71742 0 Loop time of 0.714035 on 1 procs for 817 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 = -409.716247579 -409.717417563 -409.717417563 Force two-norm initial, final = 0.488826 1.23271e-11 Force max component initial, final = 0.466877 7.59622e-12 Final line search alpha, max atom move = 1 7.59622e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59394 | 0.59394 | 0.59394 | 0.0 | 83.18 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.21 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 3.30 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.13 Other | | 0.0725 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 53 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 : 1114054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114054 -409.69267 -409.69267 111.6023 -30.143624 -6.645343 371.59587 -409.69267 0 1114100 -409.69319 -409.69319 2.421954 -14.034041 25.132378 -3.8324753 -409.69319 0 1114200 -409.6932 -409.6932 0.23508729 1.332981 0.18495016 -0.81266923 -409.6932 0 1114300 -409.6932 -409.6932 0.0081605582 -0.016096831 -0.0032975141 0.04387602 -409.6932 0 1114400 -409.6932 -409.6932 0.0087190191 0.0097566364 0.0077705822 0.0086298388 -409.6932 0 1114500 -409.6932 -409.6932 -7.2504773e-07 -3.6684965e-07 -1.0040696e-06 -8.0422395e-07 -409.6932 0 1114600 -409.6932 -409.6932 -4.1050536e-09 -5.5208554e-09 -3.5828114e-09 -3.2114939e-09 -409.6932 0 1114700 -409.6932 -409.6932 4.9911208e-11 6.9913727e-10 -1.098872e-09 5.4946838e-10 -409.6932 0 1114702 -409.6932 -409.6932 7.4808627e-09 1.0194042e-08 6.2025207e-09 6.0460257e-09 -409.6932 0 Loop time of 0.55416 on 1 procs for 648 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 = -409.692670685 -409.693203708 -409.693203708 Force two-norm initial, final = 0.332559 1.15158e-11 Force max component initial, final = 0.318586 8.74094e-12 Final line search alpha, max atom move = 1 8.74094e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46338 | 0.46338 | 0.46338 | 0.0 | 83.62 Neigh | 0.014903 | 0.014903 | 0.014903 | 0.0 | 2.69 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.31 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.05671 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1114702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114702 -409.68143 -409.68143 62.123535 -6.6173406 -5.4622499 198.4502 -409.68143 0 1114800 -409.68158 -409.68158 -0.54715454 -1.2384226 -0.39560137 -0.0074396538 -409.68158 0 1114900 -409.68158 -409.68158 -0.38270416 -1.3002142 0.42949779 -0.27739603 -409.68158 0 1115000 -409.68158 -409.68158 -0.18780097 -0.067744585 -0.237531 -0.25812733 -409.68158 0 1115100 -409.68158 -409.68158 -0.04330148 0.1100979 -0.1445622 -0.095440136 -409.68158 0 1115200 -409.68158 -409.68158 -0.00068011303 0.00022495776 0.00062869828 -0.0028939951 -409.68158 0 1115300 -409.68158 -409.68158 -1.8598017e-05 -6.1379562e-06 -6.2133941e-06 -4.3442701e-05 -409.68158 0 1115400 -409.68158 -409.68158 5.6196933e-08 3.0820501e-07 4.1565363e-07 -5.5526785e-07 -409.68158 0 1115409 -409.68158 -409.68158 2.7388971e-08 2.1683724e-08 3.5834957e-08 2.4648231e-08 -409.68158 0 Loop time of 0.56488 on 1 procs for 707 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 = -409.681432684 -409.681577471 -409.681577471 Force two-norm initial, final = 0.176472 6.87637e-11 Force max component initial, final = 0.170158 3.07284e-11 Final line search alpha, max atom move = 1 3.07284e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47849 | 0.47849 | 0.47849 | 0.0 | 84.71 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 1.88 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 3.26 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.12 Other | | 0.0565 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1115409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115409 -409.68331 -409.68331 16.499431 23.392864 -1.2514043 27.356835 -409.68331 0 1115500 -409.68332 -409.68332 0.88015606 -0.18972157 2.0764502 0.75373956 -409.68332 0 1115600 -409.68332 -409.68332 0.25393779 -0.033010169 0.14250733 0.6523162 -409.68332 0 1115700 -409.68332 -409.68332 0.21320478 0.6262455 0.027550257 -0.014181409 -409.68332 0 1115800 -409.68332 -409.68332 0.010572524 0.017081072 0.025613239 -0.010976739 -409.68332 0 1115900 -409.68332 -409.68332 -0.0001963049 -0.00011874103 -0.00026748461 -0.00020268906 -409.68332 0 1116000 -409.68332 -409.68332 -3.3536008e-08 1.5666102e-07 2.2711638e-07 -4.8438543e-07 -409.68332 0 1116100 -409.68332 -409.68332 -5.5230848e-10 -6.9157951e-10 -1.6617281e-09 6.9638215e-10 -409.68332 0 1116120 -409.68332 -409.68332 2.1277644e-09 2.4571934e-09 2.013425e-09 1.9126749e-09 -409.68332 0 Loop time of 0.608644 on 1 procs for 711 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 = -409.683308663 -409.683319125 -409.683319125 Force two-norm initial, final = 0.033438 3.78043e-12 Force max component initial, final = 0.0234581 2.107e-12 Final line search alpha, max atom move = 1 2.107e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52239 | 0.52239 | 0.52239 | 0.0 | 85.83 Neigh | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.23 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 3.24 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.14 Other | | 0.06414 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1116120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116120 -409.6979 -409.6979 -31.890567 45.991594 2.7455932 -144.40889 -409.6979 0 1116200 -409.69802 -409.69802 -0.22786082 5.7396632 -6.214325 -0.20892063 -409.69802 0 1116300 -409.69802 -409.69802 1.3844025 0.77455113 2.0822746 1.2963819 -409.69802 0 1116400 -409.69802 -409.69802 -0.30728028 -0.89208977 -0.08237161 0.052620539 -409.69802 0 1116500 -409.69802 -409.69802 -0.43274931 -0.2714848 -0.717466 -0.30929714 -409.69802 0 1116600 -409.69802 -409.69802 0.0025129999 0.0015279673 0.0037181314 0.0022929011 -409.69802 0 1116700 -409.69802 -409.69802 1.4554335e-06 2.122377e-05 -1.3960024e-05 -2.8974454e-06 -409.69802 0 1116800 -409.69802 -409.69802 4.8912007e-08 2.2563195e-07 -9.8980592e-09 -6.8997866e-08 -409.69802 0 1116900 -409.69802 -409.69802 -4.1987136e-09 1.4111576e-09 -1.2360419e-08 -1.6468793e-09 -409.69802 0 1116923 -409.69802 -409.69802 -1.5252486e-08 -1.3617677e-08 -7.8006715e-09 -2.4339111e-08 -409.69802 0 Loop time of 0.684365 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 = -409.697896618 -409.698023826 -409.698023826 Force two-norm initial, final = 0.138469 2.54783e-11 Force max component initial, final = 0.12383 2.08711e-11 Final line search alpha, max atom move = 1 2.08711e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57396 | 0.57396 | 0.57396 | 0.0 | 83.87 Neigh | 0.016943 | 0.016943 | 0.016943 | 0.0 | 2.48 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 3.28 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.13 Other | | 0.06998 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1116923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116923 -409.72386 -409.72386 -87.129526 55.698024 3.537273 -320.62388 -409.72386 0 1117000 -409.72435 -409.72435 -6.0195173 -8.6961714 2.6399273 -12.002308 -409.72435 0 1117100 -409.72436 -409.72436 3.4474157 4.8103387 2.0836975 3.4482107 -409.72436 0 1117200 -409.72436 -409.72436 -0.13739571 -0.51223464 0.12015619 -0.020108671 -409.72436 0 1117300 -409.72436 -409.72436 0.20572808 0.23789339 0.1594968 0.21979405 -409.72436 0 1117400 -409.72436 -409.72436 1.1478388e-05 9.1921084e-05 9.1421269e-05 -0.00014890719 -409.72436 0 1117500 -409.72436 -409.72436 8.760406e-08 1.1598823e-07 7.2953524e-09 1.395286e-07 -409.72436 0 1117558 -409.72436 -409.72436 2.2508457e-09 1.803648e-08 1.0130954e-08 -2.1414897e-08 -409.72436 0 Loop time of 0.576562 on 1 procs for 635 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 = -409.723858285 -409.724357137 -409.724357137 Force two-norm initial, final = 0.293503 6.65599e-11 Force max component initial, final = 0.274924 1.83633e-11 Final line search alpha, max atom move = 1 1.83633e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47216 | 0.47216 | 0.47216 | 0.0 | 81.89 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 4.47 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.05858 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1117558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117558 -409.76029 -409.76029 -148.1632 62.17194 -3.0275279 -503.63401 -409.76029 0 1117600 -409.76139 -409.76139 35.669624 62.43614 20.212268 24.360466 -409.76139 0 1117700 -409.76143 -409.76143 -2.4545681 -0.45914818 -2.4478039 -4.4567522 -409.76143 0 1117800 -409.76143 -409.76143 -2.4793164 -2.1223571 -1.1105842 -4.205008 -409.76143 0 1117900 -409.76143 -409.76143 -1.0177257 -1.663483 -0.98375139 -0.40594266 -409.76143 0 1118000 -409.76143 -409.76143 -0.14977955 -0.1854392 -0.15913598 -0.10476349 -409.76143 0 1118100 -409.76143 -409.76143 -0.32492905 -0.36249824 -0.42822782 -0.1840611 -409.76143 0 1118130 -409.76143 -409.76143 -0.025306509 -0.051928599 -0.011775122 -0.012215806 -409.76143 0 Loop time of 0.541937 on 1 procs for 572 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 = -409.760288466 -409.761430551 -409.761430551 Force two-norm initial, final = 0.45519 0.000104779 Force max component initial, final = 0.431812 4.45145e-05 Final line search alpha, max atom move = 1 4.45145e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44951 | 0.44951 | 0.44951 | 0.0 | 82.95 Neigh | 0.023605 | 0.023605 | 0.023605 | 0.0 | 4.36 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.12 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.15 Other | | 0.051 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 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 : 1118130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118130 -409.80756 -409.80756 -214.15186 66.827429 -18.370353 -690.91265 -409.80756 0 1118200 -409.80961 -409.80961 0.94959557 -12.466452 20.467806 -5.1525668 -409.80961 0 1118300 -409.80963 -409.80963 2.4859287 3.3666115 -0.016924537 4.1080991 -409.80963 0 1118400 -409.80963 -409.80963 1.8965117 1.4899548 4.0818063 0.11777404 -409.80963 0 1118500 -409.80963 -409.80963 -0.060305413 0.0054256942 -0.10791742 -0.078424516 -409.80963 0 1118600 -409.80963 -409.80963 0.00053122707 -0.019166364 -0.22373803 0.24449807 -409.80963 0 1118700 -409.80963 -409.80963 0.0040356666 0.080383231 -0.021917799 -0.046358432 -409.80963 0 1118800 -409.80963 -409.80963 0.00050428324 -0.0069097077 -0.00058647228 0.0090090296 -409.80963 0 1118900 -409.80963 -409.80963 8.9125825e-06 -0.00091902148 0.00055059243 0.0003951668 -409.80963 0 1119000 -409.80963 -409.80963 2.6080517e-07 5.0111804e-07 4.992686e-07 -2.1797114e-07 -409.80963 0 1119100 -409.80963 -409.80963 3.7803573e-08 3.6338937e-08 3.0973686e-08 4.6098095e-08 -409.80963 0 1119133 -409.80963 -409.80963 5.6192143e-10 1.1441073e-08 -3.7172614e-09 -6.0380472e-09 -409.80963 0 Loop time of 0.869599 on 1 procs for 1003 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 = -409.807559502 -409.809633098 -409.809633098 Force two-norm initial, final = 0.620715 1.19272e-11 Force max component initial, final = 0.592299 9.80537e-12 Final line search alpha, max atom move = 1 9.80537e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72976 | 0.72976 | 0.72976 | 0.0 | 83.92 Neigh | 0.020715 | 0.020715 | 0.020715 | 0.0 | 2.38 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 3.29 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.12 Other | | 0.08918 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1119133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119133 -409.86675 -409.86675 -271.5526 80.229505 -34.033516 -860.85379 -409.86675 0 1119200 -409.86988 -409.86988 3.5311451 4.1247198 -15.353886 21.822602 -409.86988 0 1119300 -409.86994 -409.86994 -0.34519748 -1.714495 0.284606 0.39429653 -409.86994 0 1119400 -409.86994 -409.86994 0.072551144 -0.0087741692 0.26928669 -0.042859087 -409.86994 0 1119500 -409.86994 -409.86994 0.0029509721 0.41370218 -0.49846297 0.0936137 -409.86994 0 1119600 -409.86994 -409.86994 0.10378744 0.082956608 0.077196636 0.15120907 -409.86994 0 1119700 -409.86994 -409.86994 -0.0014683034 -0.0040635317 -0.0035670442 0.0032256658 -409.86994 0 1119800 -409.86994 -409.86994 0.00060821507 0.002955471 0.0016472192 -0.0027780449 -409.86994 0 1119900 -409.86994 -409.86994 -6.6867779e-07 -1.1419083e-06 -2.4447822e-06 1.5806572e-06 -409.86994 0 1119904 -409.86994 -409.86994 1.604308e-09 8.2376821e-09 -5.0050234e-09 1.5802652e-09 -409.86994 0 Loop time of 0.723009 on 1 procs for 771 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.866752948 -409.86994076 -409.86994076 Force two-norm initial, final = 0.772152 7.30799e-10 Force max component initial, final = 0.737832 1.17221e-10 Final line search alpha, max atom move = 0.5 5.86103e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59299 | 0.59299 | 0.59299 | 0.0 | 82.02 Neigh | 0.029959 | 0.029959 | 0.029959 | 0.0 | 4.14 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.32 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.07498 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1119904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119904 -409.93804 -409.93804 -302.66703 113.21933 -38.217681 -983.00275 -409.93804 0 1120000 -409.94225 -409.94225 -3.2944925 -3.4520053 -5.579642 -0.85183017 -409.94225 0 1120100 -409.94226 -409.94226 -0.61656614 -0.82931415 1.0488985 -2.0692828 -409.94226 0 1120200 -409.94226 -409.94226 -0.270987 -0.34705865 -0.18555288 -0.28034947 -409.94226 0 1120300 -409.94226 -409.94226 -0.16868212 -0.16464612 -0.1964845 -0.14491573 -409.94226 0 1120400 -409.94226 -409.94226 -0.00020148112 -0.0025056182 0.0019509627 -4.9787907e-05 -409.94226 0 1120500 -409.94226 -409.94226 -1.3477973e-06 2.3515152e-05 -2.7698935e-05 1.4039153e-07 -409.94226 0 1120600 -409.94226 -409.94226 -2.2854516e-07 -2.0567928e-07 -1.9449731e-07 -2.8545887e-07 -409.94226 0 1120643 -409.94226 -409.94226 8.4181268e-09 -2.5141244e-08 5.4785284e-08 -4.38966e-09 -409.94226 0 Loop time of 0.648786 on 1 procs for 739 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 = -409.938044269 -409.942263339 -409.942263339 Force two-norm initial, final = 0.883752 5.52422e-11 Force max component initial, final = 0.842307 4.69308e-11 Final line search alpha, max atom move = 1 4.69308e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53616 | 0.53616 | 0.53616 | 0.0 | 82.64 Neigh | 0.02524 | 0.02524 | 0.02524 | 0.0 | 3.89 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 3.32 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.13 Other | | 0.06487 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1120643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120643 -410.01945 -410.01945 -307.63806 152.59039 -30.42888 -1045.0757 -410.01945 0 1120700 -410.02432 -410.02432 -13.978904 -5.4250615 -38.575553 2.0639014 -410.02432 0 1120800 -410.02438 -410.02438 5.2582414 12.857768 7.6236958 -4.7067396 -410.02438 0 1120900 -410.02439 -410.02439 2.7327015 0.88841108 5.6487678 1.6609255 -410.02439 0 1121000 -410.02439 -410.02439 -0.92329554 0.82709055 -3.2818954 -0.31508177 -410.02439 0 1121100 -410.02439 -410.02439 0.079430963 0.090256897 0.10961796 0.038418031 -410.02439 0 1121200 -410.02439 -410.02439 0.042985096 0.13664841 -0.02946894 0.021775814 -410.02439 0 1121300 -410.02439 -410.02439 0.0045511133 0.0049343747 0.0013977823 0.0073211828 -410.02439 0 1121367 -410.02439 -410.02439 1.447165e-05 0.00013174254 -6.7039735e-05 -2.128785e-05 -410.02439 0 Loop time of 0.638922 on 1 procs for 724 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 = -410.019449741 -410.024389167 -410.024389167 Force two-norm initial, final = 0.944332 6.93362e-07 Force max component initial, final = 0.895239 1.43438e-07 Final line search alpha, max atom move = 1 1.43438e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50917 | 0.50917 | 0.50917 | 0.0 | 79.69 Neigh | 0.045257 | 0.045257 | 0.045257 | 0.0 | 7.08 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 3.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.06164 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 96 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 : 1121367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121367 -410.10697 -410.10697 -299.86228 173.81415 -19.731927 -1053.669 -410.10697 0 1121400 -410.11199 -410.11199 -11.44841 -43.821199 -6.3557861 15.831754 -410.11199 0 1121500 -410.11222 -410.11222 4.3775505 3.5058833 5.8981591 3.728609 -410.11222 0 1121600 -410.11223 -410.11223 0.56340908 0.49129967 0.67862207 0.52030551 -410.11223 0 1121700 -410.11223 -410.11223 1.3028777 0.2405101 2.0173535 1.6507694 -410.11223 0 1121800 -410.11223 -410.11223 0.0071449005 -0.0097105853 0.007785365 0.023359922 -410.11223 0 1121900 -410.11223 -410.11223 1.863466e-05 4.672474e-05 8.8780122e-05 -7.9600883e-05 -410.11223 0 1122000 -410.11223 -410.11223 1.5954388e-06 4.4092348e-06 -3.4043851e-06 3.7814667e-06 -410.11223 0 1122056 -410.11223 -410.11223 6.8500096e-07 1.2371862e-06 1.3689752e-07 6.809192e-07 -410.11223 0 Loop time of 0.609337 on 1 procs for 689 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 = -410.106968114 -410.112226165 -410.112226165 Force two-norm initial, final = 0.956706 1.24838e-09 Force max component initial, final = 0.902344 1.05897e-09 Final line search alpha, max atom move = 1 1.05897e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49604 | 0.49604 | 0.49604 | 0.0 | 81.41 Neigh | 0.032759 | 0.032759 | 0.032759 | 0.0 | 5.38 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 3.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.17 Other | | 0.05891 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1122056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122056 -410.19535 -410.19535 -293.34211 154.86824 -16.086834 -1018.8077 -410.19535 0 1122100 -410.20033 -410.20033 46.26696 279.30499 -72.082593 -68.421519 -410.20033 0 1122200 -410.20049 -410.20049 -0.38757626 -1.3830813 -0.58300168 0.80335416 -410.20049 0 1122300 -410.20049 -410.20049 -0.36046542 0.99536944 -1.3936842 -0.6830815 -410.20049 0 1122400 -410.2005 -410.2005 -0.33997514 -0.69321375 -0.25878388 -0.067927781 -410.2005 0 1122500 -410.2005 -410.2005 0.040422858 0.017132518 -0.18775427 0.29189033 -410.2005 0 1122570 -410.2005 -410.2005 -0.011404834 -0.024077278 -0.015392571 0.0052553462 -410.2005 0 Loop time of 0.426956 on 1 procs for 514 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 = -410.1953541 -410.200495427 -410.200495427 Force two-norm initial, final = 0.92539 4.89566e-05 Force max component initial, final = 0.872255 2.06035e-05 Final line search alpha, max atom move = 1 2.06035e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34478 | 0.34478 | 0.34478 | 0.0 | 80.75 Neigh | 0.026905 | 0.026905 | 0.026905 | 0.0 | 6.30 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.41 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.04011 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 64 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 : 1122570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122570 -410.27863 -410.27863 -286.65267 96.908998 -18.917707 -937.9493 -410.27863 0 1122600 -410.28285 -410.28285 -14.50138 -30.380592 2.5519701 -15.675519 -410.28285 0 1122700 -410.28313 -410.28313 0.7485264 0.45019586 6.1183873 -4.323004 -410.28313 0 1122800 -410.28313 -410.28313 2.034289 0.79756684 3.5734436 1.7318566 -410.28313 0 1122900 -410.28313 -410.28313 -0.29212301 -0.53247467 0.91071271 -1.2546071 -410.28313 0 1123000 -410.28313 -410.28313 -0.27103097 -0.32409304 -0.30774603 -0.18125383 -410.28313 0 1123100 -410.28313 -410.28313 -4.3954377e-05 -0.00059618947 0.00053262622 -6.8299878e-05 -410.28313 0 1123200 -410.28313 -410.28313 -4.5310741e-06 4.789017e-05 -5.8758346e-05 -2.7250462e-06 -410.28313 0 1123300 -410.28313 -410.28313 1.7433503e-07 1.5122499e-07 1.7526912e-07 1.9651098e-07 -410.28313 0 1123400 -410.28313 -410.28313 1.1247118e-08 -9.4323525e-09 3.2171967e-09 3.9956511e-08 -410.28313 0 1123445 -410.28313 -410.28313 3.4308337e-09 -4.92679e-09 1.1149601e-08 4.0696904e-09 -410.28313 0 Loop time of 0.738548 on 1 procs for 875 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 = -410.278631835 -410.283134129 -410.283134129 Force two-norm initial, final = 0.848531 1.14082e-11 Force max component initial, final = 0.802822 9.54111e-12 Final line search alpha, max atom move = 1 9.54111e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60779 | 0.60779 | 0.60779 | 0.0 | 82.30 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 4.74 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 3.28 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.12 Other | | 0.07048 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1123445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123445 -410.35008 -410.35008 -262.71879 20.26103 -14.79295 -793.62444 -410.35008 0 1123500 -410.35329 -410.35329 4.6797134 3.3046092 8.1250172 2.6095136 -410.35329 0 1123600 -410.35335 -410.35335 -3.603836 -3.6131691 -4.2210631 -2.9772759 -410.35335 0 1123700 -410.35335 -410.35335 -4.6947602 -7.0137862 -5.4879257 -1.5825688 -410.35335 0 1123800 -410.35335 -410.35335 -0.92718173 -1.8737219 -0.37271732 -0.53510599 -410.35335 0 1123900 -410.35336 -410.35336 0.063514598 -0.18976216 0.26229973 0.11800622 -410.35336 0 1124000 -410.35336 -410.35336 8.0659741e-05 0.037609631 0.10351154 -0.14087919 -410.35336 0 1124100 -410.35336 -410.35336 -0.01253007 -0.10646627 0.094699805 -0.025823745 -410.35336 0 1124200 -410.35336 -410.35336 -0.00081479709 0.022559618 0.017708003 -0.042712012 -410.35336 0 1124300 -410.35336 -410.35336 -9.3521185e-08 -7.8930368e-07 6.6660533e-07 -1.5786521e-07 -410.35336 0 1124361 -410.35336 -410.35336 1.8993704e-08 -4.6384249e-08 2.9074193e-08 7.4291167e-08 -410.35336 0 Loop time of 0.817294 on 1 procs for 916 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 = -410.350075243 -410.353356781 -410.353356781 Force two-norm initial, final = 0.715274 9.19514e-11 Force max component initial, final = 0.679124 6.35834e-11 Final line search alpha, max atom move = 1 6.35834e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67215 | 0.67215 | 0.67215 | 0.0 | 82.24 Neigh | 0.033987 | 0.033987 | 0.033987 | 0.0 | 4.16 Comm | 0.027742 | 0.027742 | 0.027742 | 0.0 | 3.39 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.13 Other | | 0.08221 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1124361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124361 -410.40251 -410.40251 -207.45092 -58.247459 7.5899322 -571.69524 -410.40251 0 1124400 -410.40418 -410.40418 -3.6879843 -17.32388 14.462112 -8.2021847 -410.40418 0 1124500 -410.40423 -410.40423 0.35518291 -1.6268225 0.83632962 1.8560416 -410.40423 0 1124600 -410.40423 -410.40423 -0.16916318 -0.19135197 -0.1291479 -0.18698968 -410.40423 0 1124700 -410.40423 -410.40423 -0.062027104 -0.29018257 0.04906675 0.055034506 -410.40423 0 1124800 -410.40423 -410.40423 0.00067015032 0.00091963171 0.00073974029 0.00035107898 -410.40423 0 1124900 -410.40423 -410.40423 2.6051541e-08 1.2004529e-08 -5.1864294e-09 7.1336523e-08 -410.40423 0 1125000 -410.40423 -410.40423 -4.1049282e-09 -4.8922105e-09 2.2959538e-09 -9.718528e-09 -410.40423 0 1125053 -410.40423 -410.40423 -1.6413188e-09 -2.1047602e-08 4.0894074e-09 1.2034238e-08 -410.40423 0 Loop time of 0.616365 on 1 procs for 692 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 = -410.402507074 -410.404233336 -410.404233336 Force two-norm initial, final = 0.517992 2.12498e-11 Force max component initial, final = 0.489107 1.80027e-11 Final line search alpha, max atom move = 1 1.80027e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 82.71 Neigh | 0.021651 | 0.021651 | 0.021651 | 0.0 | 3.51 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 3.48 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.13 Other | | 0.06251 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1125053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125053 -410.42999 -410.42999 -122.38389 -131.59971 48.165924 -283.71787 -410.42999 0 1125100 -410.43044 -410.43044 -6.1882955 4.2120238 -12.147246 -10.629664 -410.43044 0 1125200 -410.43045 -410.43045 -3.0215646 -0.080952135 -1.5444706 -7.4392709 -410.43045 0 1125300 -410.43045 -410.43045 -0.74950479 -1.8752589 0.38970163 -0.76295709 -410.43045 0 1125400 -410.43045 -410.43045 -0.35466556 -0.76589204 -0.57871548 0.28061085 -410.43045 0 1125500 -410.43045 -410.43045 0.0071438918 0.009418793 0.0046617039 0.0073511784 -410.43045 0 1125600 -410.43045 -410.43045 -8.777651e-07 -7.5648637e-06 -7.5277924e-07 5.6843476e-06 -410.43045 0 1125700 -410.43045 -410.43045 -4.698728e-06 -7.5565408e-06 -1.040445e-06 -5.4991981e-06 -410.43045 0 1125774 -410.43045 -410.43045 -4.5761575e-10 1.3966458e-09 4.8349924e-09 -7.6044854e-09 -410.43045 0 Loop time of 0.638723 on 1 procs for 721 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 = -410.429989657 -410.430451098 -410.430451098 Force two-norm initial, final = 0.283715 1.18311e-11 Force max component initial, final = 0.242691 6.50507e-12 Final line search alpha, max atom move = 1 6.50507e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52987 | 0.52987 | 0.52987 | 0.0 | 82.96 Neigh | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.28 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 3.30 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.06588 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 46 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 : 1125774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125774 -410.43029 -410.43029 -24.214581 -196.10091 97.684549 25.772624 -410.43029 0 1125800 -410.43034 -410.43034 -1.6499571 -2.4090041 1.3803315 -3.9211987 -410.43034 0 1125900 -410.43034 -410.43034 0.4705 0.8030219 0.32128763 0.28719046 -410.43034 0 1126000 -410.43034 -410.43034 -0.013460555 -0.04663323 -0.013157477 0.019409042 -410.43034 0 1126100 -410.43034 -410.43034 -0.00055159913 -0.00047529279 -0.00060215978 -0.00057734482 -410.43034 0 1126200 -410.43034 -410.43034 1.2249498e-08 3.0548376e-08 -3.0855389e-09 9.2856566e-09 -410.43034 0 1126205 -410.43034 -410.43034 7.4701072e-09 -2.2633513e-08 -1.6684467e-08 6.1728302e-08 -410.43034 0 Loop time of 0.36423 on 1 procs for 431 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 = -410.430286969 -410.430341954 -410.430341954 Force two-norm initial, final = 0.190334 8.24222e-11 Force max component initial, final = 0.167728 5.27948e-11 Final line search alpha, max atom move = 1 5.27948e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31155 | 0.31155 | 0.31155 | 0.0 | 85.54 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.59 Comm | 0.011556 | 0.011556 | 0.011556 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.13 Other | | 0.03842 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1126205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126205 -410.40598 -410.40598 63.596521 -249.61646 143.17704 297.22898 -410.40598 0 1126300 -410.40648 -410.40648 5.3515831 6.5590211 3.6894489 5.8062793 -410.40648 0 1126400 -410.40648 -410.40648 0.41225204 0.073055964 -0.56242629 1.7261265 -410.40648 0 1126500 -410.40648 -410.40648 0.6487166 0.26492122 1.2015843 0.47964429 -410.40648 0 1126600 -410.40648 -410.40648 0.02507712 0.048514852 0.031354184 -0.0046376761 -410.40648 0 1126700 -410.40648 -410.40648 0.0019014918 0.0036255245 -0.00025684247 0.0023357935 -410.40648 0 1126800 -410.40648 -410.40648 0.00015065295 0.00031910695 0.00022728491 -9.443301e-05 -410.40648 0 1126900 -410.40648 -410.40648 6.676869e-05 2.970282e-05 0.00011838616 5.2217091e-05 -410.40648 0 1127000 -410.40648 -410.40648 -4.4059257e-10 1.0181605e-08 -1.467287e-08 3.169488e-09 -410.40648 0 1127050 -410.40648 -410.40648 -3.1352982e-09 -5.1200516e-09 -2.9408271e-09 -1.3450157e-09 -410.40648 0 Loop time of 0.700609 on 1 procs for 845 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 = -410.405979675 -410.406477196 -410.406477196 Force two-norm initial, final = 0.364792 6.62209e-12 Force max component initial, final = 0.25422 4.3804e-12 Final line search alpha, max atom move = 1 4.3804e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59581 | 0.59581 | 0.59581 | 0.0 | 85.04 Neigh | 0.0097663 | 0.0097663 | 0.0097663 | 0.0 | 1.39 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.13 Other | | 0.07104 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1127050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127050 -410.36313 -410.36313 126.01272 -288.92026 174.72017 492.23826 -410.36313 0 1127100 -410.36437 -410.36437 -80.401778 -64.595277 -19.380938 -157.22912 -410.36437 0 1127200 -410.36441 -410.36441 0.68780541 0.60710728 -0.34043469 1.7967436 -410.36441 0 1127300 -410.36441 -410.36441 0.090807981 -0.078411184 0.040198775 0.31063635 -410.36441 0 1127400 -410.36441 -410.36441 0.0029414435 -0.0012381108 0.0086747162 0.0013877252 -410.36441 0 1127500 -410.36441 -410.36441 -2.6758892e-07 -1.5797945e-05 -1.884812e-05 3.3843298e-05 -410.36441 0 1127593 -410.36441 -410.36441 -1.5310968e-07 -5.6846773e-08 -2.6146078e-07 -1.4102148e-07 -410.36441 0 Loop time of 0.463445 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 = -410.363131333 -410.364408647 -410.364408647 Force two-norm initial, final = 0.53152 2.60125e-10 Force max component initial, final = 0.421032 2.23629e-10 Final line search alpha, max atom move = 1 2.23629e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37932 | 0.37932 | 0.37932 | 0.0 | 81.85 Neigh | 0.022736 | 0.022736 | 0.022736 | 0.0 | 4.91 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.38 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04505 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1127593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127593 -410.30893 -410.30893 164.04557 -306.31918 188.27394 610.18194 -410.30893 0 1127600 -410.31037 -410.31037 -13.486336 -91.506088 6.4034752 44.643606 -410.31037 0 1127700 -410.31084 -410.31084 0.25718298 -5.1745794 -7.4434992 13.389628 -410.31084 0 1127800 -410.31084 -410.31084 -0.12847945 0.30453964 -0.31830714 -0.37167084 -410.31084 0 1127900 -410.31084 -410.31084 -0.027288423 -0.11595492 -0.023729568 0.057819221 -410.31084 0 1128000 -410.31084 -410.31084 -0.00068492364 -0.0031005456 -0.00099640672 0.0020421814 -410.31084 0 1128100 -410.31084 -410.31084 -4.8767137e-06 -1.3723645e-05 -1.3128959e-05 1.2222463e-05 -410.31084 0 1128200 -410.31084 -410.31084 -2.7511363e-09 -6.803905e-09 -1.3708707e-10 -1.3124169e-09 -410.31084 0 1128274 -410.31084 -410.31084 -2.2272175e-09 -4.6268874e-09 1.8006e-09 -3.855365e-09 -410.31084 0 Loop time of 0.643494 on 1 procs for 681 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 = -410.308929997 -410.310839551 -410.310839551 Force two-norm initial, final = 0.633262 7.19395e-12 Force max component initial, final = 0.521962 3.95953e-12 Final line search alpha, max atom move = 1 3.95953e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52893 | 0.52893 | 0.52893 | 0.0 | 82.20 Neigh | 0.030031 | 0.030031 | 0.030031 | 0.0 | 4.67 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 3.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.12 Other | | 0.06268 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1128274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128274 -410.2502 -410.2502 187.58555 -291.67518 185.92194 668.50988 -410.2502 0 1128300 -410.25224 -410.25224 -5.157329 -15.973686 -14.178822 14.680521 -410.25224 0 1128400 -410.2524 -410.2524 0.34915877 0.25375428 1.2572119 -0.46348988 -410.2524 0 1128500 -410.2524 -410.2524 -0.32818288 0.26136095 -1.0165293 -0.22938025 -410.2524 0 1128600 -410.2524 -410.2524 -0.071313998 -0.53384809 -0.38589809 0.70580418 -410.2524 0 1128665 -410.2524 -410.2524 -0.031051611 -0.032765966 -0.032502023 -0.027886843 -410.2524 0 Loop time of 0.336625 on 1 procs for 391 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 = -410.250199213 -410.252399007 -410.252399007 Force two-norm initial, final = 0.674043 5.1251e-05 Force max component initial, final = 0.571926 2.80432e-05 Final line search alpha, max atom move = 1 2.80432e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27337 | 0.27337 | 0.27337 | 0.0 | 81.21 Neigh | 0.019763 | 0.019763 | 0.019763 | 0.0 | 5.87 Comm | 0.011144 | 0.011144 | 0.011144 | 0.0 | 3.31 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.11 Other | | 0.03187 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1128665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128665 -410.19286 -410.19286 205.8042 -234.95249 173.18054 679.18457 -410.19286 0 1128700 -410.19488 -410.19488 6.3152753 1.1426989 20.486177 -2.6830505 -410.19488 0 1128800 -410.19501 -410.19501 -5.7316892 -4.6050774 -2.9728675 -9.6171227 -410.19501 0 1128900 -410.19501 -410.19501 -1.0283537 0.099966319 -1.6936408 -1.4913865 -410.19501 0 1129000 -410.19501 -410.19501 -0.45895795 0.2959422 -1.5043265 -0.16848953 -410.19501 0 1129100 -410.19501 -410.19501 -0.0034196658 -0.040317744 -0.027571088 0.057629834 -410.19501 0 1129200 -410.19501 -410.19501 -0.0030078022 -0.0032167905 -0.0049342173 -0.00087239872 -410.19501 0 1129300 -410.19501 -410.19501 -6.0230185e-05 9.3020526e-05 -3.5436683e-05 -0.0002382744 -410.19501 0 1129400 -410.19501 -410.19501 2.6593004e-05 2.8910019e-05 2.933108e-05 2.1537914e-05 -410.19501 0 1129483 -410.19501 -410.19501 -2.1875824e-09 -2.8102517e-09 -2.7039926e-09 -1.048503e-09 -410.19501 0 Loop time of 0.680287 on 1 procs for 818 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 = -410.192861742 -410.195012587 -410.195012587 Force two-norm initial, final = 0.66229 6.57042e-12 Force max component initial, final = 0.58114 2.40545e-12 Final line search alpha, max atom move = 1 2.40545e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56261 | 0.56261 | 0.56261 | 0.0 | 82.70 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 3.93 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 3.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06737 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1129483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129483 -410.14157 -410.14157 218.47181 -142.8362 153.17926 645.07235 -410.14157 0 1129500 -410.14319 -410.14319 -8.1276135 2.6867419 -14.595813 -12.47377 -410.14319 0 1129600 -410.1434 -410.1434 2.7827324 4.434231 1.5070531 2.4069131 -410.1434 0 1129700 -410.1434 -410.1434 0.81021219 1.1472633 0.24846773 1.0349055 -410.1434 0 1129800 -410.1434 -410.1434 0.0099437032 0.0065268294 0.034200093 -0.010895813 -410.1434 0 1129900 -410.1434 -410.1434 -0.00036791832 -0.00070311721 -0.00055557694 0.00015493919 -410.1434 0 1130000 -410.1434 -410.1434 -2.9452263e-07 -2.2389507e-07 -2.0582687e-07 -4.5384594e-07 -410.1434 0 1130100 -410.1434 -410.1434 7.6044796e-08 1.1781661e-07 3.6352694e-08 7.3965083e-08 -410.1434 0 1130189 -410.1434 -410.1434 -2.3585204e-09 -1.1776739e-09 -1.7559963e-09 -4.141891e-09 -410.1434 0 Loop time of 0.632834 on 1 procs for 706 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 = -410.141565678 -410.14340236 -410.14340236 Force two-norm initial, final = 0.607581 6.00585e-12 Force max component initial, final = 0.552039 3.54422e-12 Final line search alpha, max atom move = 1 3.54422e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 83.25 Neigh | 0.014027 | 0.014027 | 0.014027 | 0.0 | 2.22 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 2.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.11 Other | | 0.07267 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1130189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130189 -410.09951 -410.09951 214.761 -48.562661 126.6899 566.15577 -410.09951 0 1130200 -410.10063 -410.10063 0.8739822 -20.724969 -0.34143667 23.688352 -410.10063 0 1130300 -410.10086 -410.10086 -3.8458538 -1.2241141 -5.7362994 -4.5771479 -410.10086 0 1130400 -410.10086 -410.10086 -0.29712315 -0.063931402 -0.35318545 -0.4742526 -410.10086 0 1130500 -410.10086 -410.10086 -0.14224822 -0.21432525 -0.12463236 -0.087787045 -410.10086 0 1130600 -410.10086 -410.10086 -0.010422789 0.080273491 -0.12709572 0.015553866 -410.10086 0 1130700 -410.10086 -410.10086 0.030328061 0.041827735 0.032712835 0.016443613 -410.10086 0 1130800 -410.10086 -410.10086 0.010229146 0.033542348 -0.0029722474 0.00011733589 -410.10086 0 1130900 -410.10086 -410.10086 0.010689887 0.012249877 0.010508843 0.0093109416 -410.10086 0 1131000 -410.10086 -410.10086 -1.8330087e-07 -7.4845138e-07 1.9021997e-07 8.3287916e-09 -410.10086 0 1131096 -410.10086 -410.10086 -1.185079e-08 -7.3802011e-09 -1.4156759e-08 -1.401541e-08 -410.10086 0 Loop time of 0.912058 on 1 procs for 907 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 = -410.099511809 -410.100860682 -410.100860682 Force two-norm initial, final = 0.520929 1.96775e-11 Force max component initial, final = 0.484586 1.2119e-11 Final line search alpha, max atom move = 1 1.2119e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75959 | 0.75959 | 0.75959 | 0.0 | 83.28 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.60 Comm | 0.039685 | 0.039685 | 0.039685 | 0.0 | 4.35 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.10 Other | | 0.08793 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1131096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131096 -410.06853 -410.06853 184.97892 11.531942 94.459873 448.94495 -410.06853 0 1131100 -410.06886 -410.06886 -212.84397 -335.60032 -575.30567 272.37409 -410.06886 0 1131200 -410.06933 -410.06933 -5.2133412 -0.16098918 -9.6799003 -5.7991342 -410.06933 0 1131300 -410.06933 -410.06933 -0.36705708 -0.74032144 0.098041431 -0.45889123 -410.06933 0 1131400 -410.06933 -410.06933 -0.12963213 -0.039704409 -0.26231326 -0.086878726 -410.06933 0 1131490 -410.06933 -410.06933 -0.0055794731 -0.00037053494 0.0014307983 -0.017798683 -410.06933 0 Loop time of 0.334403 on 1 procs for 394 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 = -410.068527363 -410.069332784 -410.069332784 Force two-norm initial, final = 0.40932 2.72703e-05 Force max component initial, final = 0.384328 1.52366e-05 Final line search alpha, max atom move = 1 1.52366e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27826 | 0.27826 | 0.27826 | 0.0 | 83.21 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 3.33 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 3.25 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.13 Other | | 0.03366 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1131490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131490 -410.04938 -410.04938 130.24601 25.601957 58.493368 306.64271 -410.04938 0 1131500 -410.04965 -410.04965 -7.2657048 -8.4562026 7.841917 -21.182829 -410.04965 0 1131600 -410.04972 -410.04972 -1.8582731 -1.9060151 -2.0432745 -1.6255296 -410.04972 0 1131700 -410.04972 -410.04972 -0.91011584 -1.0416813 -0.86097603 -0.82769023 -410.04972 0 1131800 -410.04972 -410.04972 -0.65894856 -0.99068919 -0.54150681 -0.44464968 -410.04972 0 1131900 -410.04972 -410.04972 0.090315868 0.092593613 0.091924298 0.086429692 -410.04972 0 1132000 -410.04972 -410.04972 -0.0006327253 0.0030392574 -0.0082633937 0.0033259604 -410.04972 0 1132066 -410.04972 -410.04972 -6.1064069e-05 -0.00020930527 3.2003337e-05 -5.8902692e-06 -410.04972 0 Loop time of 0.490505 on 1 procs for 576 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 = -410.049377433 -410.049718801 -410.049718801 Force two-norm initial, final = 0.277617 2.2759e-07 Force max component initial, final = 0.262546 1.79224e-07 Final line search alpha, max atom move = 1 1.79224e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 83.47 Neigh | 0.014805 | 0.014805 | 0.014805 | 0.0 | 3.02 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 3.32 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.04929 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 32 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 : 1132066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132066 -410.04224 -410.04224 67.133552 23.398657 22.716596 155.2854 -410.04224 0 1132100 -410.0423 -410.0423 -10.906074 -1.313153 -16.627575 -14.777493 -410.0423 0 1132200 -410.04231 -410.04231 0.98879571 -0.94499913 2.4327703 1.478616 -410.04231 0 1132300 -410.04231 -410.04231 1.1811713 2.2317869 1.2325939 0.07913321 -410.04231 0 1132400 -410.04231 -410.04231 0.42308826 0.12836185 0.24047221 0.90043071 -410.04231 0 1132500 -410.04231 -410.04231 -0.01568407 -0.019394906 -0.0089167273 -0.018740575 -410.04231 0 1132600 -410.04231 -410.04231 6.4336531e-05 -0.00018256193 0.00017937238 0.00019619914 -410.04231 0 1132614 -410.04231 -410.04231 -0.0014236513 -0.0014043412 -0.00080910867 -0.0020575042 -410.04231 0 Loop time of 0.45318 on 1 procs for 548 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 = -410.042238739 -410.04230742 -410.04230742 Force two-norm initial, final = 0.138797 2.25825e-06 Force max component initial, final = 0.132968 1.76179e-06 Final line search alpha, max atom move = 1 1.76179e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 84.60 Neigh | 0.007951 | 0.007951 | 0.007951 | 0.0 | 1.75 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.26 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.04639 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1132614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132614 -410.047 -410.047 3.6390712 20.790696 -11.16069 1.2872075 -410.047 0 1132700 -410.04702 -410.04702 0.11901055 -0.43908235 -0.93139495 1.727509 -410.04702 0 1132800 -410.04702 -410.04702 0.66919697 -0.16242387 1.9714338 0.19858097 -410.04702 0 1132900 -410.04702 -410.04702 -0.13980813 -0.099339241 0.04924813 -0.36933329 -410.04702 0 1133000 -410.04702 -410.04702 -0.014623561 0.033909562 -0.052487809 -0.025292436 -410.04702 0 1133100 -410.04702 -410.04702 -2.4276885e-05 -2.0416465e-05 -2.7973218e-05 -2.4440972e-05 -410.04702 0 1133112 -410.04702 -410.04702 -2.4546791e-07 -2.8251124e-07 -2.3405211e-07 -2.1984039e-07 -410.04702 0 Loop time of 0.434869 on 1 procs for 498 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 = -410.046997558 -410.047023836 -410.047023836 Force two-norm initial, final = 0.0321533 2.28157e-09 Force max component initial, final = 0.0178036 4.62065e-10 Final line search alpha, max atom move = 1 4.62065e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3713 | 0.3713 | 0.3713 | 0.0 | 85.38 Neigh | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.65 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 3.27 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.13 Other | | 0.04585 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1133112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133112 -410.06331 -410.06331 -64.320874 8.2786277 -44.584806 -156.65644 -410.06331 0 1133200 -410.06353 -410.06353 -1.429976 -0.73952789 -4.355115 0.8047149 -410.06353 0 1133300 -410.06353 -410.06353 -0.68064598 -2.4011301 0.2906641 0.068528086 -410.06353 0 1133400 -410.06353 -410.06353 -0.059564944 0.065373626 -0.034753094 -0.20931536 -410.06353 0 1133500 -410.06353 -410.06353 -0.0010001802 0.00097756237 -0.0012146462 -0.0027634568 -410.06353 0 1133600 -410.06353 -410.06353 -0.0003040059 -0.000312044 -0.00025328825 -0.00034668543 -410.06353 0 1133700 -410.06353 -410.06353 -9.1849796e-07 -6.6818427e-06 4.8189241e-06 -8.9257523e-07 -410.06353 0 1133800 -410.06353 -410.06353 -9.3002789e-08 -5.2916648e-08 -8.8996155e-08 -1.3709556e-07 -410.06353 0 1133826 -410.06353 -410.06353 2.6420084e-08 7.4811755e-08 4.0370723e-09 4.1142587e-10 -410.06353 0 Loop time of 0.593306 on 1 procs for 714 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 = -410.0633074 -410.063528302 -410.063528302 Force two-norm initial, final = 0.154612 6.48272e-11 Force max component initial, final = 0.134149 6.40592e-11 Final line search alpha, max atom move = 1 6.40592e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49711 | 0.49711 | 0.49711 | 0.0 | 83.79 Neigh | 0.015248 | 0.015248 | 0.015248 | 0.0 | 2.57 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.06052 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1133826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133826 -410.09067 -410.09067 -124.30695 12.517443 -75.924319 -309.51397 -410.09067 0 1133900 -410.09128 -410.09128 1.8585855 -7.7805071 6.9165219 6.4397419 -410.09128 0 1134000 -410.09129 -410.09129 -2.7974469 -4.5566199 0.1603753 -3.9960962 -410.09129 0 1134100 -410.09129 -410.09129 -0.45784718 -1.1724748 -1.355797 1.1547303 -410.09129 0 1134200 -410.09129 -410.09129 -0.0070313431 -0.0040619328 0.042442875 -0.059474972 -410.09129 0 1134300 -410.09129 -410.09129 0.0021222079 0.0020175497 0.0012756012 0.0030734727 -410.09129 0 1134400 -410.09129 -410.09129 0.0001917313 0.0010251552 -0.00014350532 -0.00030645593 -410.09129 0 1134500 -410.09129 -410.09129 -4.3598433e-06 -1.8143444e-06 -2.9730691e-06 -8.2921163e-06 -410.09129 0 1134600 -410.09129 -410.09129 -2.5626449e-08 -6.5463121e-09 1.048631e-08 -8.0819344e-08 -410.09129 0 1134619 -410.09129 -410.09129 -2.4518989e-08 -1.5913698e-08 -5.0976193e-08 -6.6670764e-09 -410.09129 0 Loop time of 0.682229 on 1 procs for 793 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 = -410.090670447 -410.091294719 -410.091294719 Force two-norm initial, final = 0.292944 4.84589e-11 Force max component initial, final = 0.26503 4.36453e-11 Final line search alpha, max atom move = 1 4.36453e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5568 | 0.5568 | 0.5568 | 0.0 | 81.61 Neigh | 0.032214 | 0.032214 | 0.032214 | 0.0 | 4.72 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 3.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.12 Other | | 0.06914 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 74 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 : 1134619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134619 -410.12832 -410.12832 -161.85888 59.509101 -102.73259 -442.35316 -410.12832 0 1134700 -410.12946 -410.12946 -0.13968131 11.829444 5.5859386 -17.834427 -410.12946 0 1134800 -410.12946 -410.12946 -0.0047880662 0.073176011 0.061157382 -0.14869759 -410.12946 0 1134900 -410.12946 -410.12946 -0.018292933 0.024449807 -0.03033094 -0.048997664 -410.12946 0 1135000 -410.12946 -410.12946 7.1886542e-05 -0.00040805987 0.00084631246 -0.00022259296 -410.12946 0 1135100 -410.12946 -410.12946 6.8441975e-09 1.3163427e-07 2.2447389e-08 -1.3354907e-07 -410.12946 0 1135143 -410.12946 -410.12946 -4.2986546e-09 -2.6841918e-09 -1.6737647e-09 -8.5380073e-09 -410.12946 0 Loop time of 0.464296 on 1 procs for 524 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 = -410.128322813 -410.129462567 -410.129462567 Force two-norm initial, final = 0.415966 8.21758e-12 Force max component initial, final = 0.378736 7.31044e-12 Final line search alpha, max atom move = 1 7.31044e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 81.55 Neigh | 0.022397 | 0.022397 | 0.022397 | 0.0 | 4.82 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.40 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.04685 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1135143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135143 -410.17479 -410.17479 -178.42876 133.2901 -124.67459 -543.90178 -410.17479 0 1135200 -410.1764 -410.1764 2.5074728 24.243099 -12.399057 -4.3216241 -410.1764 0 1135300 -410.17644 -410.17644 1.11825 1.4624653 1.9455559 -0.053271109 -410.17644 0 1135400 -410.17644 -410.17644 -0.52543997 -2.1987167 0.23817153 0.3842253 -410.17644 0 1135500 -410.17644 -410.17644 0.0037887484 -0.0045687398 -0.0084328724 0.024367857 -410.17644 0 1135600 -410.17644 -410.17644 7.315086e-05 0.0025192212 -0.0029472044 0.00064743574 -410.17644 0 1135700 -410.17644 -410.17644 -6.0796542e-07 -1.2509869e-06 -1.1126411e-07 -4.6164531e-07 -410.17644 0 1135800 -410.17644 -410.17644 -3.1852835e-08 -4.5781367e-08 -3.4050411e-08 -1.5726726e-08 -410.17644 0 1135842 -410.17644 -410.17644 -1.1368209e-08 3.8642832e-08 -3.3710895e-08 -3.9036564e-08 -410.17644 0 Loop time of 0.594708 on 1 procs for 699 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 = -410.174790824 -410.176436242 -410.176436242 Force two-norm initial, final = 0.517456 5.57865e-11 Force max component initial, final = 0.465614 3.34207e-11 Final line search alpha, max atom move = 1 3.34207e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48975 | 0.48975 | 0.48975 | 0.0 | 82.35 Neigh | 0.024268 | 0.024268 | 0.024268 | 0.0 | 4.08 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 3.34 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05992 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1135842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135842 -410.2275 -410.2275 -183.44152 200.68365 -143.12408 -607.88412 -410.2275 0 1135900 -410.22946 -410.22946 -2.0467288 -12.958119 11.339777 -4.5218442 -410.22946 0 1136000 -410.22952 -410.22952 -0.076704509 0.12704143 -0.4825488 0.12539384 -410.22952 0 1136100 -410.22952 -410.22952 -0.68606161 -1.0545646 -0.9715565 -0.032063728 -410.22952 0 1136200 -410.22952 -410.22952 0.031525678 0.0241273 0.038501895 0.03194784 -410.22952 0 1136300 -410.22952 -410.22952 -5.2071151e-05 -0.00096813611 -0.00011097349 0.00092289615 -410.22952 0 1136400 -410.22952 -410.22952 3.9804656e-08 -3.2396619e-07 -6.2541797e-07 1.0687981e-06 -410.22952 0 1136500 -410.22952 -410.22952 -1.0246416e-08 -3.6566717e-08 8.3407042e-09 -2.5132336e-09 -410.22952 0 1136572 -410.22952 -410.22952 -8.417408e-09 -1.70182e-08 -1.9454065e-09 -6.2886178e-09 -410.22952 0 Loop time of 0.610498 on 1 procs for 730 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 = -410.227497167 -410.229518344 -410.229518344 Force two-norm initial, final = 0.588819 1.62683e-11 Force max component initial, final = 0.520304 1.45612e-11 Final line search alpha, max atom move = 1 1.45612e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50491 | 0.50491 | 0.50491 | 0.0 | 82.70 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 3.79 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.37 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.13 Other | | 0.06094 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1136572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136572 -410.28248 -410.28248 -181.70864 241.13138 -158.43734 -627.81997 -410.28248 0 1136600 -410.28446 -410.28446 84.27702 95.74499 99.494911 57.591159 -410.28446 0 1136700 -410.28461 -410.28461 -2.3349761 -4.3472419 -1.7099008 -0.94778564 -410.28461 0 1136800 -410.28462 -410.28462 0.45798239 0.62864487 0.33435877 0.41094354 -410.28462 0 1136900 -410.28462 -410.28462 0.00075717137 0.024172734 -0.018268653 -0.0036325668 -410.28462 0 1137000 -410.28462 -410.28462 -2.0339179e-06 6.5290025e-08 -2.7221987e-06 -3.444845e-06 -410.28462 0 1137082 -410.28462 -410.28462 -4.9191453e-10 -5.9593034e-10 1.5561498e-09 -2.4359631e-09 -410.28462 0 Loop time of 0.449256 on 1 procs for 510 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 = -410.282477322 -410.284615072 -410.284615072 Force two-norm initial, final = 0.618005 4.0861e-12 Force max component initial, final = 0.537279 2.08498e-12 Final line search alpha, max atom move = 1 2.08498e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36515 | 0.36515 | 0.36515 | 0.0 | 81.28 Neigh | 0.02215 | 0.02215 | 0.02215 | 0.0 | 4.93 Comm | 0.015457 | 0.015457 | 0.015457 | 0.0 | 3.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.04585 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1137082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137082 -410.33429 -410.33429 -165.39672 259.13396 -167.20563 -588.11849 -410.33429 0 1137100 -410.33592 -410.33592 26.720571 -44.883415 34.878724 90.166405 -410.33592 0 1137200 -410.33615 -410.33615 0.16679652 -1.0670178 0.23464993 1.3327575 -410.33615 0 1137300 -410.33615 -410.33615 0.54538928 0.86527922 0.7045499 0.066338734 -410.33615 0 1137400 -410.33615 -410.33615 0.34546783 0.53562838 0.45015829 0.050616819 -410.33615 0 1137500 -410.33615 -410.33615 0.0061557525 -0.09484589 0.52236139 -0.40904824 -410.33615 0 1137600 -410.33615 -410.33615 0.00012502283 0.00012176271 7.9723735e-05 0.00017358206 -410.33615 0 1137700 -410.33615 -410.33615 -1.265558e-05 -8.9553817e-06 -9.0380852e-06 -1.9973272e-05 -410.33615 0 1137800 -410.33615 -410.33615 -2.1628512e-08 1.6300063e-07 -1.4568033e-07 -8.2205833e-08 -410.33615 0 1137900 -410.33615 -410.33615 -8.3319561e-09 4.3637762e-09 -1.7527031e-08 -1.1832614e-08 -410.33615 0 1137905 -410.33615 -410.33615 -1.0971325e-08 -7.175261e-09 -1.9428255e-08 -6.3104608e-09 -410.33615 0 Loop time of 0.703675 on 1 procs for 823 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 = -410.33429094 -410.336150799 -410.336150799 Force two-norm initial, final = 0.591762 1.8587e-11 Force max component initial, final = 0.50322 1.6623e-11 Final line search alpha, max atom move = 1 1.6623e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58062 | 0.58062 | 0.58062 | 0.0 | 82.51 Neigh | 0.025912 | 0.025912 | 0.025912 | 0.0 | 3.68 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 3.33 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.13 Other | | 0.07266 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1137905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137905 -410.37611 -410.37611 -123.26275 261.42358 -162.25489 -468.95695 -410.37611 0 1138000 -410.37726 -410.37726 -10.004611 -15.946756 -10.082069 -3.9850062 -410.37726 0 1138100 -410.37727 -410.37727 -5.2683502 0.17382047 -14.605153 -1.3737178 -410.37727 0 1138200 -410.37728 -410.37728 2.3189907 2.5953493 1.5951895 2.7664333 -410.37728 0 1138300 -410.37728 -410.37728 0.53221461 0.69608956 0.34085803 0.55969624 -410.37728 0 1138400 -410.37728 -410.37728 0.0020381665 0.0083659352 -0.0018933945 -0.00035804108 -410.37728 0 1138500 -410.37728 -410.37728 3.60691e-05 5.2566944e-05 -7.8316941e-06 6.3472052e-05 -410.37728 0 1138600 -410.37728 -410.37728 -3.4290694e-06 -1.1697353e-05 1.7468693e-06 -3.3672439e-07 -410.37728 0 1138699 -410.37728 -410.37728 3.209055e-09 -1.5844438e-09 -2.2305023e-09 1.3442111e-08 -410.37728 0 Loop time of 0.69459 on 1 procs for 794 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 = -410.37610728 -410.377284961 -410.377284961 Force two-norm initial, final = 0.497042 1.69638e-11 Force max component initial, final = 0.401201 1.15016e-11 Final line search alpha, max atom move = 1 1.15016e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57109 | 0.57109 | 0.57109 | 0.0 | 82.22 Neigh | 0.027788 | 0.027788 | 0.027788 | 0.0 | 4.00 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 3.40 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.13 Other | | 0.07104 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1138699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138699 -410.40039 -410.40039 -52.66081 245.48568 -140.6588 -262.80931 -410.40039 0 1138700 -410.40044 -410.40044 97.449403 128.97105 55.083418 108.29374 -410.40044 0 1138800 -410.40078 -410.40078 -2.1962932 -3.3346532 -7.044147 3.7899207 -410.40078 0 1138900 -410.40078 -410.40078 1.2874153 0.50721153 3.2147913 0.140243 -410.40078 0 1139000 -410.40078 -410.40078 0.32174549 1.0305817 -0.38678737 0.32144211 -410.40078 0 1139100 -410.40078 -410.40078 0.0027460429 -0.0087064178 -0.010818 0.027762546 -410.40078 0 1139200 -410.40078 -410.40078 0.00094717967 0.00073757009 0.00089409626 0.0012098727 -410.40078 0 1139300 -410.40078 -410.40078 2.3320693e-05 3.3563033e-05 4.4590971e-05 -8.1919258e-06 -410.40078 0 1139400 -410.40078 -410.40078 1.2599406e-08 -6.1692508e-07 1.2908141e-06 -6.3609075e-07 -410.40078 0 1139500 -410.40078 -410.40078 -1.2839929e-07 -1.3651065e-07 -1.6691198e-07 -8.1775231e-08 -410.40078 0 1139540 -410.40078 -410.40078 -4.2612364e-09 -1.8621919e-10 -3.5995807e-09 -8.9979093e-09 -410.40078 0 Loop time of 0.89119 on 1 procs for 841 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 = -410.400388665 -410.400779155 -410.400779155 Force two-norm initial, final = 0.338066 1.13462e-11 Force max component initial, final = 0.224814 7.69784e-12 Final line search alpha, max atom move = 1 7.69784e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7569 | 0.7569 | 0.7569 | 0.0 | 84.93 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 1.31 Comm | 0.029928 | 0.029928 | 0.029928 | 0.0 | 3.36 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.09169 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1139540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139540 -410.4008 -410.4008 37.874237 205.67089 -106.32846 14.280281 -410.4008 0 1139600 -410.40085 -410.40085 1.8569243 0.47096924 3.5348901 1.5649135 -410.40085 0 1139700 -410.40086 -410.40086 1.8436147 0.45249849 2.8809735 2.1973722 -410.40086 0 1139800 -410.40086 -410.40086 0.43342602 0.9257059 -0.71097149 1.0855437 -410.40086 0 1139900 -410.40086 -410.40086 -0.26090593 -0.28589628 -0.44233174 -0.05448977 -410.40086 0 1140000 -410.40086 -410.40086 -0.51525486 -0.64864418 -0.90992059 0.012800181 -410.40086 0 1140100 -410.40086 -410.40086 0.10848108 0.061633593 -0.11762291 0.38143256 -410.40086 0 1140200 -410.40086 -410.40086 -0.0012674133 0.36845307 -0.34890503 -0.02335028 -410.40086 0 1140300 -410.40086 -410.40086 0.019158743 0.038938503 0.052733136 -0.034195408 -410.40086 0 1140400 -410.40086 -410.40086 3.1824809e-05 -1.8136102e-05 -8.8079058e-05 0.00020168959 -410.40086 0 1140500 -410.40086 -410.40086 -1.5066672e-08 -4.2238022e-08 -1.1594415e-08 8.6324217e-09 -410.40086 0 1140546 -410.40086 -410.40086 8.7112439e-11 -1.4489916e-09 4.6250143e-10 1.2478275e-09 -410.40086 0 Loop time of 0.809256 on 1 procs for 1006 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 = -410.400797901 -410.400856786 -410.400856786 Force two-norm initial, final = 0.200183 4.28751e-12 Force max component initial, final = 0.175928 1.2393e-12 Final line search alpha, max atom move = 1 1.2393e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69175 | 0.69175 | 0.69175 | 0.0 | 85.48 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 0.55 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 3.29 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.13 Other | | 0.08522 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1140546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140546 -410.37462 -410.37462 132.62925 141.00141 -67.373171 324.25949 -410.37462 0 1140600 -410.37522 -410.37522 11.079667 15.588831 8.2872816 9.3628885 -410.37522 0 1140700 -410.37524 -410.37524 1.3848197 1.825799 -0.19779997 2.5264602 -410.37524 0 1140800 -410.37524 -410.37524 0.53631278 0.16474256 0.76108217 0.68311362 -410.37524 0 1140900 -410.37524 -410.37524 -2.3608293 -2.0918589 -1.9310963 -3.0595328 -410.37524 0 1141000 -410.37524 -410.37524 0.049137692 0.055399236 0.24368976 -0.15167593 -410.37524 0 1141100 -410.37524 -410.37524 -0.0089471823 -0.0068167193 -0.036890571 0.016865743 -410.37524 0 1141200 -410.37524 -410.37524 0.0054513523 0.0068399924 0.0083881815 0.0011258831 -410.37524 0 1141300 -410.37524 -410.37524 0.00038440791 0.00030699559 0.00029684139 0.00054938674 -410.37524 0 1141400 -410.37524 -410.37524 3.0410488e-07 2.2736401e-07 2.0241172e-07 4.825389e-07 -410.37524 0 1141460 -410.37524 -410.37524 9.5384002e-09 2.1468706e-08 5.7216402e-08 -5.0069908e-08 -410.37524 0 Loop time of 0.740999 on 1 procs for 914 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 = -410.37461816 -410.375237455 -410.375237455 Force two-norm initial, final = 0.324548 7.22757e-11 Force max component initial, final = 0.277375 4.89524e-11 Final line search alpha, max atom move = 1 4.89524e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61824 | 0.61824 | 0.61824 | 0.0 | 83.43 Neigh | 0.020081 | 0.020081 | 0.020081 | 0.0 | 2.71 Comm | 0.025357 | 0.025357 | 0.025357 | 0.0 | 3.42 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.14 Other | | 0.07615 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1141460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141460 -410.324 -410.324 213.88098 57.411731 -32.60131 616.83253 -410.324 0 1141500 -410.32587 -410.32587 -8.7894814 -37.986313 8.2843304 3.3335386 -410.32587 0 1141600 -410.32597 -410.32597 -2.9822853 0.45216685 -5.3715008 -4.0275219 -410.32597 0 1141700 -410.32597 -410.32597 -2.5724633 -3.9486138 0.053155984 -3.821932 -410.32597 0 1141800 -410.32597 -410.32597 -1.0834938 -0.00066504337 -2.1369265 -1.1128899 -410.32597 0 1141900 -410.32597 -410.32597 0.16265831 0.035469274 0.4746463 -0.022140635 -410.32597 0 1142000 -410.32597 -410.32597 -0.06930069 -0.24720202 -0.045151084 0.08445103 -410.32597 0 1142100 -410.32597 -410.32597 -0.0055289521 -0.0057109703 -0.0026806646 -0.0081952215 -410.32597 0 1142200 -410.32597 -410.32597 -0.0047385277 -0.0070215115 -0.0049126682 -0.0022814036 -410.32597 0 1142300 -410.32597 -410.32597 1.7468908e-07 1.1845562e-06 -5.9397395e-09 -6.5454921e-07 -410.32597 0 1142387 -410.32597 -410.32597 -3.8810547e-10 -2.2178552e-09 1.9552085e-09 -9.016697e-10 -410.32597 0 Loop time of 0.752539 on 1 procs for 927 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 = -410.323995718 -410.325973047 -410.325973047 Force two-norm initial, final = 0.561983 8.02734e-12 Force max component initial, final = 0.527698 1.89781e-12 Final line search alpha, max atom move = 1 1.89781e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62128 | 0.62128 | 0.62128 | 0.0 | 82.56 Neigh | 0.028322 | 0.028322 | 0.028322 | 0.0 | 3.76 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 3.41 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.12 Other | | 0.07616 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 64 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 : 1142387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142387 -410.25486 -410.25486 266.43046 -36.61395 -8.9023853 844.8077 -410.25486 0 1142400 -410.25788 -410.25788 99.575842 202.53206 -167.51814 263.71361 -410.25788 0 1142500 -410.25838 -410.25838 -8.8353143 -2.52284 -19.992587 -3.990516 -410.25838 0 1142600 -410.25839 -410.25839 0.80543345 0.21973997 1.6718137 0.52474668 -410.25839 0 1142700 -410.25839 -410.25839 0.21017383 0.41252269 -0.066050048 0.28404884 -410.25839 0 1142800 -410.25839 -410.25839 0.061592461 -0.043530541 -0.045522672 0.2738306 -410.25839 0 1142900 -410.25839 -410.25839 -0.00013388623 -0.00012862097 -0.00018194499 -9.1092733e-05 -410.25839 0 1143000 -410.25839 -410.25839 -2.5081047e-06 -2.8867952e-05 3.985048e-05 -1.8506842e-05 -410.25839 0 1143100 -410.25839 -410.25839 1.7880528e-07 8.0741728e-08 3.1041874e-07 1.4525537e-07 -410.25839 0 1143191 -410.25839 -410.25839 3.4251946e-09 2.2942043e-11 3.2087397e-09 7.0439021e-09 -410.25839 0 Loop time of 0.735652 on 1 procs for 804 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 = -410.254857192 -410.25838659 -410.25838659 Force two-norm initial, final = 0.765535 6.84161e-12 Force max component initial, final = 0.722848 6.026e-12 Final line search alpha, max atom move = 1 6.026e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59856 | 0.59856 | 0.59856 | 0.0 | 81.36 Neigh | 0.049109 | 0.049109 | 0.049109 | 0.0 | 6.68 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.09 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.11 Other | | 0.06426 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1143191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143191 -410.17431 -410.17431 286.27904 -129.6719 1.6771291 986.83189 -410.17431 0 1143200 -410.17803 -410.17803 -261.26043 -507.35694 162.67268 -439.09702 -410.17803 0 1143300 -410.17896 -410.17896 -5.6322427 -2.6057283 -8.5228247 -5.7681752 -410.17896 0 1143400 -410.17897 -410.17897 3.9065688 4.8620561 5.2281083 1.6295421 -410.17897 0 1143500 -410.17897 -410.17897 0.31390755 0.55808076 -0.86086964 1.2445115 -410.17897 0 1143600 -410.17897 -410.17897 -0.0032888252 -0.00026159058 -0.0099661273 0.00036124239 -410.17897 0 1143700 -410.17897 -410.17897 4.8766898e-05 0.00037589189 -6.0750493e-05 -0.0001688407 -410.17897 0 1143800 -410.17897 -410.17897 -2.8478952e-05 -2.4173959e-05 -3.6439778e-05 -2.482312e-05 -410.17897 0 1143873 -410.17897 -410.17897 -1.5188413e-08 4.7832734e-07 1.5294462e-07 -6.768372e-07 -410.17897 0 Loop time of 0.570627 on 1 procs for 682 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 = -410.174308019 -410.178970246 -410.178970246 Force two-norm initial, final = 0.900061 7.55782e-10 Force max component initial, final = 0.844541 5.79127e-10 Final line search alpha, max atom move = 1 5.79127e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46492 | 0.46492 | 0.46492 | 0.0 | 81.47 Neigh | 0.026953 | 0.026953 | 0.026953 | 0.0 | 4.72 Comm | 0.019674 | 0.019674 | 0.019674 | 0.0 | 3.45 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.13 Other | | 0.05823 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 61 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 : 1143873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143873 -410.08877 -410.08877 288.14602 -199.00077 6.2145469 1057.2243 -410.08877 0 1143900 -410.09357 -410.09357 -55.242945 -49.3957 74.391837 -190.72497 -410.09357 0 1144000 -410.09394 -410.09394 -3.389395 -1.3288812 -5.9690554 -2.8702485 -410.09394 0 1144100 -410.09395 -410.09395 -3.2668078 -0.96405596 -4.7043163 -4.1320511 -410.09395 0 1144200 -410.09395 -410.09395 -1.8365602 -1.5103178 -2.2839029 -1.7154601 -410.09395 0 1144300 -410.09395 -410.09395 0.35259335 0.66052007 0.33310319 0.064156806 -410.09395 0 1144400 -410.09395 -410.09395 0.77809921 1.2595271 1.0924946 -0.017724029 -410.09395 0 1144500 -410.09395 -410.09395 0.23121615 -0.075503478 0.43170738 0.33744455 -410.09395 0 1144600 -410.09395 -410.09395 0.076647419 0.063084825 0.8230505 -0.65619306 -410.09395 0 1144700 -410.09395 -410.09395 0.0017419767 0.0019577645 0.0028192015 0.00044896402 -410.09395 0 1144800 -410.09395 -410.09395 0.011080844 0.0021754979 0.019698586 0.011368447 -410.09395 0 1144865 -410.09395 -410.09395 -0.0012713233 0.002230831 -0.0019697229 -0.004075078 -410.09395 0 Loop time of 0.847976 on 1 procs for 992 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 = -410.088767373 -410.093949723 -410.093949723 Force two-norm initial, final = 0.971164 6.3362e-06 Force max component initial, final = 0.904983 3.48751e-06 Final line search alpha, max atom move = 1 3.48751e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69741 | 0.69741 | 0.69741 | 0.0 | 82.24 Neigh | 0.03208 | 0.03208 | 0.03208 | 0.0 | 3.78 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 3.46 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.12 Other | | 0.08791 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1144865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144865 -410.00383 -410.00383 290.41344 -221.53338 14.540227 1078.2335 -410.00383 0 1144900 -410.00873 -410.00873 2.7087207 -1.4331257 -7.6930787 17.252366 -410.00873 0 1145000 -410.00901 -410.00901 0.4569727 2.4295119 -4.4300122 3.3714184 -410.00901 0 1145100 -410.00902 -410.00902 0.20815357 1.1312801 -0.34167436 -0.16514503 -410.00902 0 1145200 -410.00902 -410.00902 0.0032209374 0.0069039515 -0.0064080508 0.0091669113 -410.00902 0 1145300 -410.00902 -410.00902 4.1374146e-05 6.2431116e-05 5.1385909e-05 1.0305414e-05 -410.00902 0 1145400 -410.00902 -410.00902 2.0368911e-07 2.4931841e-07 1.4812872e-07 2.1362019e-07 -410.00902 0 1145474 -410.00902 -410.00902 -1.387095e-09 -7.1135381e-09 -3.6655834e-09 6.6178366e-09 -410.00902 0 Loop time of 0.528482 on 1 procs for 609 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 = -410.003827589 -410.009015089 -410.009015089 Force two-norm initial, final = 0.99155 1.16425e-11 Force max component initial, final = 0.923178 6.0935e-12 Final line search alpha, max atom move = 1 6.0935e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 82.25 Neigh | 0.024385 | 0.024385 | 0.024385 | 0.0 | 4.61 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 3.36 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.13 Other | | 0.05082 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1145474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145474 -410.04369 -410.04369 -147.10027 -47.71519 73.31434 -466.89996 -410.04369 0 1145500 -410.04455 -410.04455 -7.5747163 65.999071 -45.984309 -42.738911 -410.04455 0 1145600 -410.04461 -410.04461 -3.7855883 -3.5486993 -0.13005835 -7.6780073 -410.04461 0 1145700 -410.04462 -410.04462 -2.3888229 -4.2082002 -1.725237 -1.2330315 -410.04462 0 1145800 -410.04462 -410.04462 -1.7152723 -3.3419726 -1.1934105 -0.61043369 -410.04462 0 1145894 -410.04462 -410.04462 0.022672703 0.057101499 -0.032153224 0.043069835 -410.04462 0 Loop time of 0.350625 on 1 procs for 420 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 = -410.043689227 -410.04462159 -410.04462159 Force two-norm initial, final = 0.424043 8.91483e-05 Force max component initial, final = 0.399854 4.88956e-05 Final line search alpha, max atom move = 1 4.88956e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28431 | 0.28431 | 0.28431 | 0.0 | 81.09 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 5.73 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 3.43 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.03369 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 41 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 : 1145894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145894 -409.96192 -409.96192 279.15015 -209.26685 32.932399 1013.7849 -409.96192 0 1145900 -409.9652 -409.9652 47.377487 164.18962 16.542736 -38.5999 -409.9652 0 1146000 -409.96638 -409.96638 -27.170654 7.5797905 -48.337696 -40.754056 -409.96638 0 1146100 -409.96639 -409.96639 -1.6809039 0.86577171 -1.7181074 -4.1903759 -409.96639 0 1146200 -409.96639 -409.96639 -1.7366658 -3.6245822 0.59870398 -2.1841192 -409.96639 0 1146300 -409.96639 -409.96639 0.17348319 0.10595543 0.34060524 0.073888915 -409.96639 0 1146400 -409.96639 -409.96639 0.28590135 0.32954312 0.23922589 0.28893503 -409.96639 0 1146500 -409.96639 -409.96639 0.0035418027 -0.0078285475 0.0080945168 0.010359439 -409.96639 0 1146600 -409.96639 -409.96639 -0.1153554 -0.11171802 -0.1061116 -0.12823659 -409.96639 0 1146684 -409.96639 -409.96639 -6.1897543e-06 8.3473151e-05 0.0001067324 -0.00020877481 -409.96639 0 Loop time of 0.696905 on 1 procs for 790 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 = -409.961916283 -409.966388195 -409.966388195 Force two-norm initial, final = 0.931171 3.66697e-07 Force max component initial, final = 0.868096 1.78741e-07 Final line search alpha, max atom move = 1 1.78741e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56923 | 0.56923 | 0.56923 | 0.0 | 81.68 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 4.41 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 3.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.13 Other | | 0.0715 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 68 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 : 1146684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146684 -409.89244 -409.89244 280.50167 -157.11685 39.649793 958.97208 -409.89244 0 1146700 -409.89581 -409.89581 -69.203881 -97.465195 -50.254539 -59.891908 -409.89581 0 1146800 -409.89629 -409.89629 -2.7382494 -5.5333052 -3.312604 0.63116103 -409.89629 0 1146900 -409.89629 -409.89629 -1.6452665 -4.8686349 -0.27726327 0.2100985 -409.89629 0 1147000 -409.89629 -409.89629 -1.5306165 -0.25800562 -2.1309003 -2.2029435 -409.89629 0 1147100 -409.89629 -409.89629 0.031241854 0.043948601 0.044186469 0.0055904929 -409.89629 0 1147200 -409.89629 -409.89629 -0.00064496442 0.0011859171 -0.0068284284 0.003707618 -409.89629 0 1147300 -409.89629 -409.89629 1.8664617e-05 0.00013469068 -6.4718203e-05 -1.3978624e-05 -409.89629 0 1147400 -409.89629 -409.89629 -2.7291077e-06 2.6261403e-06 -1.7184755e-05 6.3712914e-06 -409.89629 0 1147471 -409.89629 -409.89629 -6.6386625e-09 -8.2821769e-09 7.6072387e-09 -1.9241049e-08 -409.89629 0 Loop time of 0.672761 on 1 procs for 787 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 = -409.8924396 -409.896290976 -409.896290976 Force two-norm initial, final = 0.872702 1.97899e-11 Force max component initial, final = 0.821356 1.64776e-11 Final line search alpha, max atom move = 1 1.64776e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55214 | 0.55214 | 0.55214 | 0.0 | 82.07 Neigh | 0.02746 | 0.02746 | 0.02746 | 0.0 | 4.08 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 3.52 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.13 Other | | 0.06844 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 57 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 : 1147471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147471 -409.83409 -409.83409 262.33573 -101.98879 35.393502 853.60249 -409.83409 0 1147500 -409.83683 -409.83683 -20.907472 -95.138207 -13.491584 45.907376 -409.83683 0 1147600 -409.83706 -409.83706 3.0201936 -5.1145833 6.2115584 7.9636057 -409.83706 0 1147700 -409.83706 -409.83706 -1.0849857 -0.32348845 -1.1840253 -1.7474434 -409.83706 0 1147800 -409.83706 -409.83706 0.26694712 -1.186888 0.98846284 0.99926654 -409.83706 0 1147900 -409.83706 -409.83706 -0.0075905462 -0.012267225 -0.00055777551 -0.0099466385 -409.83706 0 1148000 -409.83706 -409.83706 2.6436505e-07 1.7036876e-05 -4.9649043e-06 -1.1278877e-05 -409.83706 0 1148100 -409.83706 -409.83706 9.5203963e-07 -1.741076e-06 5.3805317e-06 -7.833368e-07 -409.83706 0 1148200 -409.83706 -409.83706 -5.5638687e-09 -8.1696405e-09 -2.0452434e-08 1.1930468e-08 -409.83706 0 1148280 -409.83706 -409.83706 2.7005905e-09 -3.3717905e-09 1.5959993e-08 -4.4864314e-09 -409.83706 0 Loop time of 0.708966 on 1 procs for 809 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 = -409.834086202 -409.837058281 -409.837058281 Force two-norm initial, final = 0.770889 1.76115e-11 Force max component initial, final = 0.731288 1.36762e-11 Final line search alpha, max atom move = 1 1.36762e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57627 | 0.57627 | 0.57627 | 0.0 | 81.28 Neigh | 0.034835 | 0.034835 | 0.034835 | 0.0 | 4.91 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 3.43 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07254 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1148280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148280 -409.78757 -409.78757 221.91463 -64.799931 21.868651 708.67517 -409.78757 0 1148300 -409.78942 -409.78942 -73.801118 -118.02475 -38.731969 -64.646632 -409.78942 0 1148400 -409.78958 -409.78958 1.2073508 3.6272098 -1.1558102 1.1506529 -409.78958 0 1148500 -409.78958 -409.78958 1.5096816 3.3343911 1.0572849 0.13736875 -409.78958 0 1148600 -409.78958 -409.78958 0.42202932 -0.3161115 0.54696345 1.035236 -409.78958 0 1148700 -409.78958 -409.78958 -0.12946019 -0.33162359 0.13442241 -0.19117939 -409.78958 0 1148800 -409.78958 -409.78958 -0.04865144 -0.0099775832 -0.089190434 -0.046786304 -409.78958 0 1148900 -409.78958 -409.78958 -0.074285391 -0.028275436 -0.051263226 -0.14331751 -409.78958 0 1149000 -409.78958 -409.78958 -0.00094159025 0.0037812278 0.036407743 -0.043013742 -409.78958 0 1149100 -409.78958 -409.78958 -3.6140107e-07 -1.6103047e-05 1.6376062e-05 -1.3572185e-06 -409.78958 0 1149199 -409.78958 -409.78958 -2.3754546e-08 -3.2324537e-08 -1.8998503e-08 -1.9940598e-08 -409.78958 0 Loop time of 0.778978 on 1 procs for 919 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 = -409.787570111 -409.789584112 -409.789584112 Force two-norm initial, final = 0.637081 3.67893e-11 Force max component initial, final = 0.60727 2.77066e-11 Final line search alpha, max atom move = 1 2.77066e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6435 | 0.6435 | 0.6435 | 0.0 | 82.61 Neigh | 0.028462 | 0.028462 | 0.028462 | 0.0 | 3.65 Comm | 0.026078 | 0.026078 | 0.026078 | 0.0 | 3.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.13 Other | | 0.07977 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 64 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 : 1149199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149199 -409.75258 -409.75258 168.34511 -46.180246 7.0894445 544.12614 -409.75258 0 1149200 -409.75265 -409.75265 -168.0139 -224.58659 -202.10929 -77.345814 -409.75265 0 1149300 -409.75375 -409.75375 8.1464964 7.1660339 8.6530886 8.6203667 -409.75375 0 1149400 -409.75375 -409.75375 0.022372909 -0.72196021 0.42828212 0.36079682 -409.75375 0 1149500 -409.75375 -409.75375 3.8580857e-06 -0.0036763203 -0.0053914507 0.0090793453 -409.75375 0 1149600 -409.75375 -409.75375 -1.2107926e-07 -1.4791399e-05 1.1156799e-05 3.2713626e-06 -409.75375 0 1149685 -409.75375 -409.75375 -5.462482e-09 4.4915109e-10 -3.9955319e-09 -1.2841065e-08 -409.75375 0 Loop time of 0.403723 on 1 procs for 486 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 = -409.752584622 -409.753750196 -409.753750196 Force two-norm initial, final = 0.487861 1.62122e-11 Force max component initial, final = 0.46636 1.10052e-11 Final line search alpha, max atom move = 1 1.10052e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32882 | 0.32882 | 0.32882 | 0.0 | 81.45 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 5.05 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 3.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.13 Other | | 0.03998 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1149685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149685 -409.72914 -409.72914 113.43962 -32.774546 -1.0472994 374.14072 -409.72914 0 1149700 -409.72959 -409.72959 -10.479861 -43.488339 4.8183413 7.230414 -409.72959 0 1149800 -409.72967 -409.72967 -2.3173391 -2.7973877 -4.74389 0.5892605 -409.72967 0 1149900 -409.72967 -409.72967 -1.8263582 -0.96878023 -3.4715002 -1.0387942 -409.72967 0 1150000 -409.72967 -409.72967 -0.09342576 0.084415246 -0.17290515 -0.19178738 -409.72967 0 1150100 -409.72967 -409.72967 0.0051870058 0.050315572 0.0031415358 -0.03789609 -409.72967 0 1150200 -409.72967 -409.72967 0.00012893446 -0.00011429383 0.00053188172 -3.0784502e-05 -409.72967 0 1150300 -409.72967 -409.72967 1.7992581e-06 7.8530503e-07 2.6568341e-06 1.9556353e-06 -409.72967 0 1150400 -409.72967 -409.72967 8.7464006e-09 -8.4257005e-10 6.3897324e-09 2.0692039e-08 -409.72967 0 1150446 -409.72967 -409.72967 5.7350706e-08 8.4506037e-08 3.7074426e-08 5.0471654e-08 -409.72967 0 Loop time of 0.649564 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 = -409.729138781 -409.729671232 -409.729671232 Force two-norm initial, final = 0.334551 9.06217e-11 Force max component initial, final = 0.320718 7.24493e-11 Final line search alpha, max atom move = 1 7.24493e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54431 | 0.54431 | 0.54431 | 0.0 | 83.80 Neigh | 0.016124 | 0.016124 | 0.016124 | 0.0 | 2.48 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.13 Other | | 0.06646 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1150446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150446 -409.71805 -409.71805 64.419128 -10.147358 -1.6825257 205.08727 -409.71805 0 1150500 -409.7182 -409.7182 4.9926338 4.4917923 0.66330316 9.8228058 -409.7182 0 1150600 -409.7182 -409.7182 0.44527822 0.084464025 0.90317135 0.34819929 -409.7182 0 1150700 -409.7182 -409.7182 0.2135436 0.073349634 0.45931621 0.10796495 -409.7182 0 1150800 -409.7182 -409.7182 -0.0019586574 0.0060017015 -0.014122121 0.0022444468 -409.7182 0 1150900 -409.7182 -409.7182 -3.8084246e-05 -0.0015406796 -0.00031849305 0.0017449199 -409.7182 0 1151000 -409.7182 -409.7182 -3.5400529e-08 -5.1030451e-06 1.9240101e-06 3.0728334e-06 -409.7182 0 1151100 -409.7182 -409.7182 -2.3203924e-08 -2.2657689e-08 1.1410857e-07 -1.6106265e-07 -409.7182 0 1151119 -409.7182 -409.7182 -1.4688168e-08 -1.6885202e-08 -1.0219579e-08 -1.6959722e-08 -409.7182 0 Loop time of 0.571321 on 1 procs for 673 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 = -409.718052249 -409.718199345 -409.718199345 Force two-norm initial, final = 0.181875 2.55469e-11 Force max component initial, final = 0.175822 1.45393e-11 Final line search alpha, max atom move = 1 1.45393e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48228 | 0.48228 | 0.48228 | 0.0 | 84.41 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 2.00 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 3.26 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05818 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1151119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151119 -409.72005 -409.72005 22.242449 26.649438 1.5807319 38.497178 -409.72005 0 1151200 -409.72006 -409.72006 0.12216252 -0.21278566 -0.34720663 0.92647986 -409.72006 0 1151300 -409.72007 -409.72007 0.00067605907 -0.0041178485 0.0062386918 -9.2666097e-05 -409.72007 0 1151400 -409.72007 -409.72007 0.0012895148 0.0014749778 0.00030910007 0.0020844665 -409.72007 0 1151500 -409.72007 -409.72007 1.4935546e-06 -5.491591e-05 -5.274004e-05 0.00011213661 -409.72007 0 1151600 -409.72007 -409.72007 4.3650568e-09 1.0718945e-08 -1.8808403e-08 2.1184628e-08 -409.72007 0 1151678 -409.72007 -409.72007 5.6782479e-09 8.7675583e-09 7.363008e-09 9.0417737e-10 -409.72007 0 Loop time of 0.461953 on 1 procs for 559 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 = -409.720053769 -409.720065106 -409.720065106 Force two-norm initial, final = 0.0421923 1.05858e-11 Force max component initial, final = 0.0330057 7.51694e-12 Final line search alpha, max atom move = 1 7.51694e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39647 | 0.39647 | 0.39647 | 0.0 | 85.83 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.62 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 3.21 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04709 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1151678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151678 -409.73471 -409.73471 -24.47858 53.967989 3.997662 -131.40139 -409.73471 0 1151700 -409.73482 -409.73482 2.7333881 3.1138777 1.880026 3.2062605 -409.73482 0 1151800 -409.73483 -409.73483 0.90875666 1.3357956 0.15917823 1.2312962 -409.73483 0 1151900 -409.73483 -409.73483 -0.0014529562 -0.0024965602 0.0020730687 -0.003935377 -409.73483 0 1152000 -409.73483 -409.73483 3.9184199e-06 -0.00010226424 -1.0032821e-05 0.00012405232 -409.73483 0 1152100 -409.73483 -409.73483 -4.690313e-08 -8.0091893e-08 -4.691963e-08 -1.3697868e-08 -409.73483 0 1152157 -409.73483 -409.73483 -4.2216714e-09 -1.2056696e-09 -1.2319321e-08 8.5997682e-10 -409.73483 0 Loop time of 0.428375 on 1 procs for 479 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 = -409.734708787 -409.734830075 -409.734830075 Force two-norm initial, final = 0.130727 1.17535e-11 Force max component initial, final = 0.112659 1.05619e-11 Final line search alpha, max atom move = 1 1.05619e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36329 | 0.36329 | 0.36329 | 0.0 | 84.81 Neigh | 0.0040393 | 0.0040393 | 0.0040393 | 0.0 | 0.94 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.24 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.04655 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1152157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152157 -409.76069 -409.76069 -83.11861 59.152114 1.4673321 -309.97528 -409.76069 0 1152200 -409.76115 -409.76115 -4.3864424 -12.155592 5.8231269 -6.8268624 -409.76115 0 1152300 -409.76118 -409.76118 -0.9888306 -5.7545507 3.756025 -0.96796618 -409.76118 0 1152400 -409.76118 -409.76118 0.0014531361 0.04325977 -0.1049082 0.066007843 -409.76118 0 1152500 -409.76118 -409.76118 0.039428625 0.082856518 -0.016275575 0.051704931 -409.76118 0 1152600 -409.76118 -409.76118 -0.00016282849 0.0010137389 0.00069007709 -0.0021923014 -409.76118 0 1152687 -409.76118 -409.76118 3.725333e-07 -5.3627681e-06 -1.4989776e-06 7.9793457e-06 -409.76118 0 Loop time of 0.446424 on 1 procs for 530 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 = -409.760691648 -409.761182822 -409.761182822 Force two-norm initial, final = 0.285382 9.96904e-09 Force max component initial, final = 0.265755 6.84134e-09 Final line search alpha, max atom move = 1 6.84134e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36733 | 0.36733 | 0.36733 | 0.0 | 82.28 Neigh | 0.01906 | 0.01906 | 0.01906 | 0.0 | 4.27 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 3.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.13 Other | | 0.04413 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1152687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152687 -409.79719 -409.79719 -149.67991 56.736289 -8.7728051 -497.00322 -409.79719 0 1152700 -409.79815 -409.79815 35.456866 90.482629 -38.308174 54.196145 -409.79815 0 1152800 -409.79833 -409.79833 -1.4672132 -1.5864798 -1.6151695 -1.1999903 -409.79833 0 1152900 -409.79833 -409.79833 -1.2732872 -1.3585026 -1.4707251 -0.99063396 -409.79833 0 1153000 -409.79833 -409.79833 -1.41504 -1.9445937 -1.6726064 -0.62791987 -409.79833 0 1153100 -409.79833 -409.79833 0.21770601 0.84715599 0.71601253 -0.91005048 -409.79833 0 1153200 -409.79833 -409.79833 -0.20482514 -0.45636473 -0.14217491 -0.015935778 -409.79833 0 1153300 -409.79833 -409.79833 0.44334325 0.40867935 0.4116205 0.50972991 -409.79833 0 1153400 -409.79833 -409.79833 -0.13949697 -0.22137842 -0.19422162 -0.0028908764 -409.79833 0 1153500 -409.79833 -409.79833 0.00023518397 0.0027020464 0.0039353382 -0.0059318327 -409.79833 0 1153600 -409.79833 -409.79833 1.6930776e-07 -2.7504295e-06 -2.4681365e-06 5.7264893e-06 -409.79833 0 1153700 -409.79833 -409.79833 2.1500526e-07 8.3086796e-07 -3.5771795e-07 1.7186578e-07 -409.79833 0 1153800 -409.79833 -409.79833 2.7029675e-08 9.6325204e-09 3.432605e-08 3.7130455e-08 -409.79833 0 1153854 -409.79833 -409.79833 3.5536954e-09 5.1080597e-09 6.9400365e-09 -1.38701e-09 -409.79833 0 Loop time of 1.01769 on 1 procs for 1167 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 = -409.797189848 -409.79833172 -409.79833172 Force two-norm initial, final = 0.44935 1.24987e-11 Force max component initial, final = 0.426067 5.94859e-12 Final line search alpha, max atom move = 1 5.94859e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85439 | 0.85439 | 0.85439 | 0.0 | 83.95 Neigh | 0.023268 | 0.023268 | 0.023268 | 0.0 | 2.29 Comm | 0.034272 | 0.034272 | 0.034272 | 0.0 | 3.37 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.03 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.13 Other | | 0.1042 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 52 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 : 1153854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153854 -409.84463 -409.84463 -216.09977 59.845794 -24.5266 -683.6185 -409.84463 0 1153900 -409.84661 -409.84661 8.2078469 11.823063 24.737133 -11.936655 -409.84661 0 1154000 -409.84669 -409.84669 0.54387501 4.1727386 -2.2077387 -0.3333748 -409.84669 0 1154100 -409.84669 -409.84669 -1.3893222 -3.1760126 0.019675473 -1.0116293 -409.84669 0 1154200 -409.84669 -409.84669 -0.19775128 -0.52407922 -0.14259587 0.073421236 -409.84669 0 1154300 -409.84669 -409.84669 -0.0053732972 -0.023729786 0.02219992 -0.014590026 -409.84669 0 1154400 -409.84669 -409.84669 -0.038098795 -0.067467697 -0.048059048 0.0012303583 -409.84669 0 1154500 -409.84669 -409.84669 -0.00048120508 -0.00177972 -0.00034880396 0.00068490875 -409.84669 0 1154600 -409.84669 -409.84669 2.5012636e-07 3.5428047e-06 -2.6941925e-06 -9.8233122e-08 -409.84669 0 1154700 -409.84669 -409.84669 -1.6710729e-09 1.2034488e-08 -9.0909209e-09 -7.9567855e-09 -409.84669 0 1154738 -409.84669 -409.84669 5.2278655e-09 4.8417976e-09 8.503129e-09 2.33867e-09 -409.84669 0 Loop time of 0.822726 on 1 procs for 884 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 = -409.844630069 -409.846690897 -409.846690897 Force two-norm initial, final = 0.614227 8.88571e-12 Force max component initial, final = 0.585964 7.28687e-12 Final line search alpha, max atom move = 1 7.28687e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68045 | 0.68045 | 0.68045 | 0.0 | 82.71 Neigh | 0.035068 | 0.035068 | 0.035068 | 0.0 | 4.26 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.23 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.12 Other | | 0.07943 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1154738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154738 -409.90383 -409.90383 -266.735 81.53288 -37.466972 -844.2709 -409.90383 0 1154800 -409.90687 -409.90687 14.495327 15.160115 4.4847701 23.841097 -409.90687 0 1154900 -409.90693 -409.90693 0.58216502 -1.3444773 0.7872061 2.3037663 -409.90693 0 1155000 -409.90693 -409.90693 -0.029010358 0.022713044 0.061883124 -0.17162724 -409.90693 0 1155100 -409.90693 -409.90693 -0.07764072 0.016933952 0.18049918 -0.43035529 -409.90693 0 1155200 -409.90693 -409.90693 -0.037608582 -0.038188698 -0.043673799 -0.03096325 -409.90693 0 1155300 -409.90693 -409.90693 -0.0015851336 -0.0035319921 0.0035759945 -0.0047994032 -409.90693 0 1155400 -409.90693 -409.90693 -0.00066381932 0.0027463623 0.00042096632 -0.0051587866 -409.90693 0 1155500 -409.90693 -409.90693 3.387041e-05 -7.8234916e-06 1.135636e-05 9.8078362e-05 -409.90693 0 1155600 -409.90693 -409.90693 5.3791814e-10 -1.4284569e-09 -6.4957882e-09 9.5379995e-09 -409.90693 0 1155621 -409.90693 -409.90693 -2.0321594e-09 7.1271394e-13 -3.146875e-09 -2.9503158e-09 -409.90693 0 Loop time of 0.784029 on 1 procs for 883 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 = -409.903831821 -409.906933912 -409.906933912 Force two-norm initial, final = 0.758051 4.28706e-12 Force max component initial, final = 0.723518 2.69609e-12 Final line search alpha, max atom move = 1 2.69609e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64245 | 0.64245 | 0.64245 | 0.0 | 81.94 Neigh | 0.034963 | 0.034963 | 0.034963 | 0.0 | 4.46 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 3.38 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.07902 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1155621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155621 -409.97442 -409.97442 -290.48856 121.80121 -40.244859 -953.02202 -409.97442 0 1155700 -409.97841 -409.97841 13.707348 -11.077111 -11.969544 64.1687 -409.97841 0 1155800 -409.97843 -409.97843 0.14750732 0.11424612 0.4554874 -0.12721157 -409.97843 0 1155900 -409.97843 -409.97843 0.039950854 0.052140534 0.027889949 0.039822079 -409.97843 0 1156000 -409.97843 -409.97843 -0.0024634841 -0.0033434818 -0.0016437448 -0.0024032258 -409.97843 0 1156100 -409.97843 -409.97843 4.5313934e-06 4.1701066e-06 5.3936125e-06 4.0304611e-06 -409.97843 0 1156200 -409.97843 -409.97843 -1.4395122e-07 -1.2090646e-07 -2.1320733e-07 -9.7739869e-08 -409.97843 0 1156241 -409.97843 -409.97843 9.8133227e-09 1.3952027e-08 -5.2767755e-09 2.0764716e-08 -409.97843 0 Loop time of 0.578012 on 1 procs for 620 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 = -409.97442093 -409.978433347 -409.978433347 Force two-norm initial, final = 0.858637 2.58843e-11 Force max component initial, final = 0.816508 1.7793e-11 Final line search alpha, max atom move = 1 1.7793e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 81.14 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 4.92 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 3.39 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.13 Other | | 0.06011 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1156241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156241 -410.05388 -410.05388 -290.46519 164.00163 -33.006533 -1002.3907 -410.05388 0 1156300 -410.05839 -410.05839 -6.5319285 10.397204 -12.045079 -17.94791 -410.05839 0 1156400 -410.05847 -410.05847 -1.9550582 0.34389735 -3.5504008 -2.6586711 -410.05847 0 1156500 -410.05847 -410.05847 -0.32227513 -2.8400332 1.303569 0.56963884 -410.05847 0 1156600 -410.05847 -410.05847 0.4689598 1.0739175 -0.032274849 0.36523672 -410.05847 0 1156700 -410.05847 -410.05847 -0.0016585445 -0.0018860553 -0.001781402 -0.0013081762 -410.05847 0 1156800 -410.05847 -410.05847 -2.9988205e-05 -2.7146811e-05 -3.1259309e-05 -3.1558496e-05 -410.05847 0 1156900 -410.05847 -410.05847 -2.1174325e-06 -1.8768258e-06 -2.1190044e-06 -2.3564674e-06 -410.05847 0 1157000 -410.05847 -410.05847 -1.0783144e-07 -1.1644812e-07 -7.6416022e-08 -1.3063019e-07 -410.05847 0 1157064 -410.05847 -410.05847 8.8221879e-09 2.2731754e-08 5.0276644e-09 -1.2928545e-09 -410.05847 0 Loop time of 0.739282 on 1 procs for 823 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 = -410.053877695 -410.058473603 -410.058473603 Force two-norm initial, final = 0.90862 2.01999e-11 Force max component initial, final = 0.858573 1.94612e-11 Final line search alpha, max atom move = 1 1.94612e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.603 | 0.603 | 0.603 | 0.0 | 81.57 Neigh | 0.034042 | 0.034042 | 0.034042 | 0.0 | 4.60 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 3.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.14 Other | | 0.07424 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1157064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157064 -410.13779 -410.13779 -278.18094 187.60482 -22.766641 -999.381 -410.13779 0 1157100 -410.1423 -410.1423 -11.740292 -11.240854 -15.962804 -8.0172193 -410.1423 0 1157200 -410.14256 -410.14256 0.50594876 3.5130896 -2.7888626 0.79361924 -410.14256 0 1157300 -410.14256 -410.14256 -1.0222073 0.22222718 -1.6467412 -1.6421079 -410.14256 0 1157400 -410.14256 -410.14256 -0.48898757 -1.0694875 -0.3252867 -0.072188481 -410.14256 0 1157500 -410.14256 -410.14256 0.055266002 0.20080746 0.042140815 -0.077150265 -410.14256 0 1157547 -410.14256 -410.14256 0.046563899 0.038071279 0.061035034 0.040585385 -410.14256 0 Loop time of 0.419728 on 1 procs for 483 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 = -410.137793909 -410.142562261 -410.142562261 Force two-norm initial, final = 0.911 7.19371e-05 Force max component initial, final = 0.855768 5.22525e-05 Final line search alpha, max atom move = 1 5.22525e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34061 | 0.34061 | 0.34061 | 0.0 | 81.15 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 5.48 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 3.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04122 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 60 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 : 1157547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157547 -410.22058 -410.22058 -265.80701 172.98947 -18.307491 -952.10303 -410.22058 0 1157600 -410.22498 -410.22498 -3.6659227 -21.029808 -11.223391 21.255431 -410.22498 0 1157700 -410.22508 -410.22508 2.2280884 1.9174995 2.6692085 2.0975574 -410.22508 0 1157800 -410.22508 -410.22508 -0.63656153 -0.98638269 -0.23884469 -0.68445722 -410.22508 0 1157900 -410.22508 -410.22508 0.18839015 1.1913409 -2.2679351 1.6417647 -410.22508 0 1158000 -410.22508 -410.22508 -0.0044110784 -0.057249296 -0.028003694 0.072019755 -410.22508 0 1158100 -410.22508 -410.22508 -0.0049694653 -0.0057690622 -0.003477008 -0.0056623256 -410.22508 0 1158200 -410.22508 -410.22508 -8.4623261e-06 -4.7664669e-05 1.7205937e-05 5.0717534e-06 -410.22508 0 1158293 -410.22508 -410.22508 -8.4952683e-08 -1.9921345e-07 -8.2911764e-09 -4.7353429e-08 -410.22508 0 Loop time of 0.669161 on 1 procs for 746 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 = -410.220582687 -410.225076591 -410.225076591 Force two-norm initial, final = 0.868409 1.84875e-10 Force max component initial, final = 0.815083 1.70462e-10 Final line search alpha, max atom move = 1 1.70462e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54471 | 0.54471 | 0.54471 | 0.0 | 81.40 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 4.86 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.42 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.06804 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 1158293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158293 -410.29601 -410.29601 -253.33241 117.52424 -21.849442 -855.67202 -410.29601 0 1158300 -410.29866 -410.29866 -25.656323 -45.100823 -44.554736 12.68659 -410.29866 0 1158400 -410.29972 -410.29972 -0.78100142 -0.24755034 -0.6629514 -1.4325025 -410.29972 0 1158500 -410.29972 -410.29972 0.25662059 0.64600687 -0.21798913 0.34184402 -410.29972 0 1158600 -410.29972 -410.29972 0.17834757 0.26315728 0.27990337 -0.0080179336 -410.29972 0 1158700 -410.29972 -410.29972 2.0461996e-05 0.0003297479 -0.00020565476 -6.2707155e-05 -410.29972 0 1158800 -410.29972 -410.29972 6.4683202e-07 9.4447637e-06 -2.4159364e-06 -5.0883313e-06 -410.29972 0 1158900 -410.29972 -410.29972 -4.9684252e-08 -1.0134887e-07 1.1089043e-08 -5.8792931e-08 -410.29972 0 1158985 -410.29972 -410.29972 -2.0887406e-11 2.7008044e-09 1.5478115e-09 -4.3112781e-09 -410.29972 0 Loop time of 0.60166 on 1 procs for 692 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 = -410.296006549 -410.299720252 -410.299720252 Force two-norm initial, final = 0.776263 4.97727e-12 Force max component initial, final = 0.73236 3.69072e-12 Final line search alpha, max atom move = 1 3.69072e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49538 | 0.49538 | 0.49538 | 0.0 | 82.34 Neigh | 0.024083 | 0.024083 | 0.024083 | 0.0 | 4.00 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.14 Other | | 0.061 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1158985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158985 -410.35733 -410.35733 -225.20048 38.46189 -22.471419 -691.59191 -410.35733 0 1159000 -410.35943 -410.35943 -86.320087 -58.629619 -160.309 -40.021643 -410.35943 0 1159100 -410.35977 -410.35977 -2.1337889 -6.4575072 -6.0102323 6.0663728 -410.35977 0 1159200 -410.35977 -410.35977 0.26440811 1.5758863 0.23084322 -1.0135052 -410.35977 0 1159300 -410.35977 -410.35977 0.025663361 0.0021369046 0.070531246 0.0043219317 -410.35977 0 1159400 -410.35977 -410.35977 -6.3849906e-06 0.00035579391 -0.00032535107 -4.9597811e-05 -410.35977 0 1159500 -410.35977 -410.35977 -1.0437682e-06 -2.0086514e-07 -3.8164906e-07 -2.5487903e-06 -410.35977 0 1159600 -410.35977 -410.35977 -5.8712139e-09 7.1674208e-09 -5.9898246e-09 -1.8791238e-08 -410.35977 0 1159604 -410.35977 -410.35977 -2.8305354e-09 -6.4451887e-09 -6.8531308e-10 -1.3611044e-09 -410.35977 0 Loop time of 0.51116 on 1 procs for 619 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 = -410.357326179 -410.359773647 -410.359773647 Force two-norm initial, final = 0.62328 9.79352e-12 Force max component initial, final = 0.591798 5.51328e-12 Final line search alpha, max atom move = 1 5.51328e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41931 | 0.41931 | 0.41931 | 0.0 | 82.03 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 4.70 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 3.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.12 Other | | 0.04983 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 1159604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159604 -410.3978 -410.3978 -167.65973 -45.179692 -8.0299634 -449.76953 -410.3978 0 1159700 -410.39884 -410.39884 -11.804901 -24.014262 -12.008028 0.60758791 -410.39884 0 1159800 -410.39885 -410.39885 1.1287721 1.9460094 0.67771892 0.7625878 -410.39885 0 1159900 -410.39885 -410.39885 0.39915633 0.25136732 0.49607058 0.45003108 -410.39885 0 1160000 -410.39885 -410.39885 0.019396465 -0.52914725 0.42872628 0.15861037 -410.39885 0 1160100 -410.39885 -410.39885 -4.9151807e-05 -0.00042296974 0.00025747508 1.8039244e-05 -410.39885 0 1160200 -410.39885 -410.39885 2.5880807e-07 1.3371025e-07 1.3774133e-07 5.0497263e-07 -410.39885 0 1160275 -410.39885 -410.39885 -2.9332677e-09 -1.7045203e-09 2.9486594e-09 -1.0043942e-08 -410.39885 0 Loop time of 0.545615 on 1 procs for 671 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 = -410.397798175 -410.398845639 -410.398845639 Force two-norm initial, final = 0.406876 3.60454e-11 Force max component initial, final = 0.384798 9.48863e-12 Final line search alpha, max atom move = 1 9.48863e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45435 | 0.45435 | 0.45435 | 0.0 | 83.27 Neigh | 0.018952 | 0.018952 | 0.018952 | 0.0 | 3.47 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 3.29 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.05363 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1160275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160275 -410.4125 -410.4125 -83.763512 -123.54579 23.135567 -150.88031 -410.4125 0 1160300 -410.41264 -410.41264 18.391881 35.211299 2.665391 17.298953 -410.41264 0 1160400 -410.41265 -410.41265 2.6066486 4.9814694 -1.7709477 4.6094241 -410.41265 0 1160500 -410.41265 -410.41265 2.0826771 0.69002209 1.9907822 3.5672269 -410.41265 0 1160600 -410.41266 -410.41266 0.57052563 -0.55579771 0.60499018 1.6623844 -410.41266 0 1160700 -410.41266 -410.41266 0.2783383 0.59921686 0.096200995 0.13959706 -410.41266 0 1160800 -410.41266 -410.41266 0.0004906482 0.00056758737 -0.00054370053 0.0014480578 -410.41266 0 1160864 -410.41266 -410.41266 4.2151994e-05 -0.00042700381 0.00032239396 0.00023106583 -410.41266 0 Loop time of 0.488358 on 1 procs for 589 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 = -410.41250277 -410.412655499 -410.412655499 Force two-norm initial, final = 0.174746 5.13711e-07 Force max component initial, final = 0.129068 3.65268e-07 Final line search alpha, max atom move = 1 3.65268e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41254 | 0.41254 | 0.41254 | 0.0 | 84.47 Neigh | 0.010203 | 0.010203 | 0.010203 | 0.0 | 2.09 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.04905 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1160864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160864 -410.40061 -410.40061 9.1316763 -191.22527 64.071066 154.54923 -410.40061 0 1160900 -410.40078 -410.40078 1.7807755 1.1558263 3.3383277 0.84817247 -410.40078 0 1161000 -410.40078 -410.40078 1.5581562 2.2484926 1.8207681 0.60520777 -410.40078 0 1161100 -410.40078 -410.40078 1.0896645 1.4008094 -0.29332779 2.1615119 -410.40078 0 1161200 -410.40078 -410.40078 0.36091753 -0.096940639 1.0243078 0.15538538 -410.40078 0 1161300 -410.40078 -410.40078 -0.053492804 -0.11256685 -0.31864725 0.27073569 -410.40078 0 1161400 -410.40078 -410.40078 0.066998547 0.078312967 -0.16324894 0.28593161 -410.40078 0 1161500 -410.40078 -410.40078 0.0026531544 -0.073021087 -0.004286856 0.085267406 -410.40078 0 1161595 -410.40078 -410.40078 0.0061638241 0.0046916474 0.0291639 -0.015364075 -410.40078 0 Loop time of 0.633802 on 1 procs for 731 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 = -410.400612583 -410.400783887 -410.400783887 Force two-norm initial, final = 0.223225 2.86958e-05 Force max component initial, final = 0.163569 2.49444e-05 Final line search alpha, max atom move = 1 2.49444e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53894 | 0.53894 | 0.53894 | 0.0 | 85.03 Neigh | 0.0066333 | 0.0066333 | 0.0066333 | 0.0 | 1.05 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 3.31 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.13 Other | | 0.06632 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1161595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161595 -410.3659 -410.3659 89.367145 -245.10998 104.14597 409.06544 -410.3659 0 1161600 -410.36653 -410.36653 -178.127 -113.69714 -229.02077 -191.66308 -410.36653 0 1161700 -410.36679 -410.36679 2.8723637 3.6134871 2.5368205 2.4667834 -410.36679 0 1161800 -410.3668 -410.3668 -0.35635836 0.86764481 -0.90640465 -1.0303152 -410.3668 0 1161900 -410.3668 -410.3668 -0.31234929 -0.5061539 -0.16563157 -0.2652624 -410.3668 0 1162000 -410.3668 -410.3668 0.02106445 0.023475787 0.0045493909 0.035168173 -410.3668 0 1162100 -410.3668 -410.3668 5.1609863e-06 0.00049867785 -0.0005836525 0.00010045761 -410.3668 0 1162200 -410.3668 -410.3668 -6.7281813e-06 -1.9291461e-06 -1.2847223e-05 -5.4081752e-06 -410.3668 0 1162285 -410.3668 -410.3668 5.9676829e-10 7.4895884e-09 2.1457621e-09 -7.8450456e-09 -410.3668 0 Loop time of 0.585978 on 1 procs for 690 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 = -410.365903649 -410.366795341 -410.366795341 Force two-norm initial, final = 0.434979 1.9941e-11 Force max component initial, final = 0.349908 6.70959e-12 Final line search alpha, max atom move = 1 6.70959e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48351 | 0.48351 | 0.48351 | 0.0 | 82.51 Neigh | 0.024131 | 0.024131 | 0.024131 | 0.0 | 4.12 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 3.32 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.14 Other | | 0.0579 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1162285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162285 -410.31497 -410.31497 145.01361 -281.55167 133.96863 582.62388 -410.31497 0 1162300 -410.31651 -410.31651 -9.8871674 29.384429 -28.300858 -30.745073 -410.31651 0 1162400 -410.3167 -410.3167 -5.2227855 3.066449 -6.3679116 -12.366894 -410.3167 0 1162500 -410.31671 -410.31671 -6.3192948 -13.294564 -3.7654359 -1.8978848 -410.31671 0 1162600 -410.31671 -410.31671 -1.9906053 0.84604006 -2.8011966 -4.0166593 -410.31671 0 1162700 -410.31671 -410.31671 -1.3563368 -1.3155738 -0.61306539 -2.1403711 -410.31671 0 1162800 -410.31671 -410.31671 -0.0013324307 -0.00021706534 -0.0035333412 -0.0002468854 -410.31671 0 1162900 -410.31671 -410.31671 -2.1295723e-07 -5.987201e-05 4.6456057e-05 1.2777082e-05 -410.31671 0 1162941 -410.31671 -410.31671 1.1321391e-06 8.8802955e-07 6.3581613e-05 -6.1073225e-05 -410.31671 0 Loop time of 0.582255 on 1 procs for 656 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 = -410.31496668 -410.316713456 -410.316713456 Force two-norm initial, final = 0.591776 7.84928e-08 Force max component initial, final = 0.4984 5.43905e-08 Final line search alpha, max atom move = 1 5.43905e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47145 | 0.47145 | 0.47145 | 0.0 | 80.97 Neigh | 0.033386 | 0.033386 | 0.033386 | 0.0 | 5.73 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.38 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.0569 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 70 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 : 1162941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162941 -410.25497 -410.25497 179.66542 -292.89587 149.22782 682.66432 -410.25497 0 1163000 -410.25727 -410.25727 -12.223983 -9.9751678 9.6169754 -36.313756 -410.25727 0 1163100 -410.2573 -410.2573 1.7149656 1.2061774 2.7169269 1.2217926 -410.2573 0 1163200 -410.2573 -410.2573 0.97964572 -0.058325328 0.42666926 2.5705932 -410.2573 0 1163300 -410.2573 -410.2573 -0.11139888 -0.0092999892 -0.21637273 -0.10852392 -410.2573 0 1163385 -410.2573 -410.2573 2.2988229e-05 3.2189344e-05 8.5141912e-06 2.8261153e-05 -410.2573 0 Loop time of 0.408419 on 1 procs for 444 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 = -410.254970398 -410.257302682 -410.257302682 Force two-norm initial, final = 0.679922 2.15594e-07 Force max component initial, final = 0.584042 4.46834e-08 Final line search alpha, max atom move = 1 4.46834e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3285 | 0.3285 | 0.3285 | 0.0 | 80.43 Neigh | 0.024395 | 0.024395 | 0.024395 | 0.0 | 5.97 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 3.40 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.04104 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1163385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163385 -410.1925 -410.1925 201.57865 -272.33891 150.21978 726.85507 -410.1925 0 1163400 -410.19475 -410.19475 -20.160433 11.910367 18.480963 -90.87263 -410.19475 0 1163500 -410.19503 -410.19503 -2.257066 -6.8610843 2.0092341 -1.9193478 -410.19503 0 1163600 -410.19503 -410.19503 -2.6393401 -0.18830239 -1.6917688 -6.0379492 -410.19503 0 1163700 -410.19504 -410.19504 -0.68187839 -0.061486344 -0.52164009 -1.4625087 -410.19504 0 1163800 -410.19504 -410.19504 0.60459024 0.83317812 0.33562718 0.64496543 -410.19504 0 1163900 -410.19504 -410.19504 0.00033995261 -0.0036490143 0.002747079 0.0019217931 -410.19504 0 1164000 -410.19504 -410.19504 -1.7564708e-06 4.5461638e-05 -3.2934356e-05 -1.7796694e-05 -410.19504 0 1164100 -410.19504 -410.19504 -6.7947814e-08 2.4058431e-06 -2.8481781e-06 2.3849162e-07 -410.19504 0 1164200 -410.19504 -410.19504 -1.5303227e-08 -2.4569906e-08 -4.1407852e-09 -1.719899e-08 -410.19504 0 1164233 -410.19504 -410.19504 5.8176047e-09 -6.2345782e-09 1.5561075e-08 8.1263177e-09 -410.19504 0 Loop time of 0.740822 on 1 procs for 848 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 = -410.192504874 -410.195035947 -410.195035947 Force two-norm initial, final = 0.709598 1.6458e-11 Force max component initial, final = 0.621933 1.33157e-11 Final line search alpha, max atom move = 1 1.33157e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61896 | 0.61896 | 0.61896 | 0.0 | 83.55 Neigh | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.64 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 3.35 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.12 Other | | 0.0764 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 45 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 : 1164233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164233 -410.13315 -410.13315 217.70899 -212.41008 141.90086 723.63618 -410.13315 0 1164300 -410.13551 -410.13551 -10.708041 -5.9264181 -11.847337 -14.350369 -410.13551 0 1164400 -410.13553 -410.13553 0.85388399 0.7571371 0.90639812 0.89811675 -410.13553 0 1164500 -410.13553 -410.13553 0.25640292 0.13113367 0.31818287 0.31989221 -410.13553 0 1164600 -410.13553 -410.13553 1.6781079 1.7788658 1.8679077 1.3875502 -410.13553 0 1164700 -410.13553 -410.13553 0.001856038 7.9193025e-05 0.013231537 -0.007742616 -410.13553 0 1164800 -410.13553 -410.13553 1.1139323e-05 -7.7367312e-05 3.9118946e-05 7.1666336e-05 -410.13553 0 1164900 -410.13553 -410.13553 7.1638464e-07 -1.942725e-07 1.8528322e-06 4.9059425e-07 -410.13553 0 1164976 -410.13553 -410.13553 -3.2734162e-08 -1.6664552e-08 -5.9645651e-08 -2.1892284e-08 -410.13553 0 Loop time of 0.590929 on 1 procs for 743 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 = -410.133147644 -410.135528586 -410.135528586 Force two-norm initial, final = 0.688444 5.72938e-11 Force max component initial, final = 0.619275 5.10495e-11 Final line search alpha, max atom move = 1 5.10495e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49601 | 0.49601 | 0.49601 | 0.0 | 83.94 Neigh | 0.015727 | 0.015727 | 0.015727 | 0.0 | 2.66 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 3.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.13 Other | | 0.05865 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 38 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 : 1164976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164976 -410.08113 -410.08113 226.45904 -122.4908 127.22004 674.64787 -410.08113 0 1165000 -410.083 -410.083 18.376731 87.583497 -33.34527 0.89196715 -410.083 0 1165100 -410.0831 -410.0831 -0.49645042 -2.3682156 0.79215366 0.08671067 -410.0831 0 1165200 -410.0831 -410.0831 -0.047412926 0.09668971 -0.17267256 -0.066255926 -410.0831 0 1165300 -410.0831 -410.0831 0.025241066 0.026065282 0.024627291 0.025030626 -410.0831 0 1165400 -410.0831 -410.0831 -8.6413017e-07 1.0679637e-05 1.4107898e-06 -1.4682817e-05 -410.0831 0 1165500 -410.0831 -410.0831 1.3398006e-08 1.9428125e-08 3.869377e-08 -1.7927877e-08 -410.0831 0 1165551 -410.0831 -410.0831 -6.7822412e-10 1.1824123e-10 1.0815085e-09 -3.234422e-09 -410.0831 0 Loop time of 0.515855 on 1 procs for 575 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 = -410.08112705 -410.083098694 -410.083098694 Force two-norm initial, final = 0.6252 1.16128e-11 Force max component initial, final = 0.577451 2.76819e-12 Final line search alpha, max atom move = 1 2.76819e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42407 | 0.42407 | 0.42407 | 0.0 | 82.21 Neigh | 0.021765 | 0.021765 | 0.021765 | 0.0 | 4.22 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 3.32 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.13 Other | | 0.05215 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 45 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 : 1165551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165551 -410.03918 -410.03918 216.03542 -38.848949 106.01645 580.93875 -410.03918 0 1165600 -410.04054 -410.04054 4.6400268 -17.255562 23.712256 7.4633867 -410.04054 0 1165700 -410.04058 -410.04058 -3.2257323 -2.5046682 -0.17559742 -6.9969312 -410.04058 0 1165800 -410.04058 -410.04058 -2.1612709 -1.6962084 -4.5238846 -0.2637199 -410.04058 0 1165900 -410.04058 -410.04058 -0.82077918 -1.8255891 -0.4494867 -0.18726175 -410.04058 0 1166000 -410.04058 -410.04058 -0.0046246051 0.022955681 -0.011751377 -0.025078119 -410.04058 0 1166100 -410.04058 -410.04058 -0.00024858251 0.0016416133 -0.003316816 0.00092945519 -410.04058 0 1166160 -410.04058 -410.04058 -0.00055341431 -0.00077658082 -0.0018570179 0.0009733558 -410.04058 0 Loop time of 0.490793 on 1 procs for 609 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 = -410.03917821 -410.040583169 -410.040583169 Force two-norm initial, final = 0.529747 1.95508e-06 Force max component initial, final = 0.497333 1.59004e-06 Final line search alpha, max atom move = 1 1.59004e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40371 | 0.40371 | 0.40371 | 0.0 | 82.26 Neigh | 0.021613 | 0.021613 | 0.021613 | 0.0 | 4.40 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.35 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.04825 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1166160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166160 -410.0087 -410.0087 177.64639 3.6743417 77.863022 451.40181 -410.0087 0 1166200 -410.00947 -410.00947 -22.436225 -13.012104 -32.220528 -22.076042 -410.00947 0 1166300 -410.00951 -410.00951 -0.18594733 -0.061252761 -0.17926969 -0.31731954 -410.00951 0 1166400 -410.00951 -410.00951 -0.068343804 0.081241654 -0.1731929 -0.11308017 -410.00951 0 1166500 -410.00951 -410.00951 -0.16016637 -0.068980993 -0.26537143 -0.14614668 -410.00951 0 1166600 -410.00951 -410.00951 0.0057260876 0.0028881401 0.012077287 0.0022128357 -410.00951 0 1166700 -410.00951 -410.00951 -0.00044033985 -0.00016747943 -0.00025498099 -0.00089855914 -410.00951 0 1166800 -410.00951 -410.00951 -2.7806636e-07 -9.7632615e-07 -1.1887626e-07 2.6100333e-07 -410.00951 0 1166871 -410.00951 -410.00951 -1.3243957e-08 -2.3978085e-09 8.9024081e-09 -4.6236471e-08 -410.00951 0 Loop time of 0.594365 on 1 procs for 711 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 = -410.008697193 -410.009506242 -410.009506242 Force two-norm initial, final = 0.408725 3.83311e-10 Force max component initial, final = 0.386506 9.2084e-11 Final line search alpha, max atom move = 1 9.2084e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49217 | 0.49217 | 0.49217 | 0.0 | 82.81 Neigh | 0.021653 | 0.021653 | 0.021653 | 0.0 | 3.64 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 3.42 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.05934 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1166871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166871 -409.99019 -409.99019 119.66608 9.5861318 46.626281 302.78582 -409.99019 0 1166900 -409.99049 -409.99049 -11.715484 -3.5116924 -15.843363 -15.791398 -409.99049 0 1167000 -409.99051 -409.99051 0.20854113 -0.48742011 -1.5148505 2.627894 -409.99051 0 1167100 -409.99052 -409.99052 0.16760611 -0.82705909 0.30028913 1.0295883 -409.99052 0 1167200 -409.99052 -409.99052 0.046728917 0.069283099 0.063831045 0.0070726072 -409.99052 0 1167300 -409.99052 -409.99052 0.026015865 0.051063725 0.0059134862 0.021070385 -409.99052 0 1167400 -409.99052 -409.99052 8.1392687e-05 0.00010223334 5.7849099e-05 8.4095622e-05 -409.99052 0 1167500 -409.99052 -409.99052 2.9052746e-08 2.7560551e-07 -3.9273161e-08 -1.4917411e-07 -409.99052 0 1167600 -409.99052 -409.99052 -2.2622631e-08 -3.5063826e-08 -1.9707603e-08 -1.3096463e-08 -409.99052 0 Loop time of 0.740244 on 1 procs for 729 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 = -409.990185507 -409.99051548 -409.99051548 Force two-norm initial, final = 0.271741 4.27509e-11 Force max component initial, final = 0.259293 3.00304e-11 Final line search alpha, max atom move = 1 3.00304e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58595 | 0.58595 | 0.58595 | 0.0 | 79.16 Neigh | 0.035429 | 0.035429 | 0.035429 | 0.0 | 4.79 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.96 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.0887 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1167600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167600 -409.9838 -409.9838 62.271694 17.631285 18.156289 151.02751 -409.9838 0 1167700 -409.98387 -409.98387 0.052738909 0.54092841 -0.22813194 -0.15457975 -409.98387 0 1167800 -409.98387 -409.98387 0.16942805 0.45218579 0.14159119 -0.085492826 -409.98387 0 1167900 -409.98387 -409.98387 0.099071449 0.013155593 0.14600082 0.13805793 -409.98387 0 1168000 -409.98387 -409.98387 0.15099982 0.14972418 0.13618059 0.1670947 -409.98387 0 1168100 -409.98387 -409.98387 -0.00061940658 -0.00066219599 -0.00050238882 -0.00069363493 -409.98387 0 1168200 -409.98387 -409.98387 6.940411e-06 -6.538135e-05 7.1061208e-05 1.5141375e-05 -409.98387 0 1168300 -409.98387 -409.98387 -7.8251273e-07 -4.2989681e-06 -3.8929472e-07 2.3407246e-06 -409.98387 0 1168345 -409.98387 -409.98387 -1.9231153e-07 -2.7437097e-07 -1.0057864e-07 -2.0198497e-07 -409.98387 0 Loop time of 0.576384 on 1 procs for 745 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 = -409.983801731 -409.983865562 -409.983865562 Force two-norm initial, final = 0.133919 3.04729e-10 Force max component initial, final = 0.129346 2.34994e-10 Final line search alpha, max atom move = 1 2.34994e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49208 | 0.49208 | 0.49208 | 0.0 | 85.37 Neigh | 0.006614 | 0.006614 | 0.006614 | 0.0 | 1.15 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 3.28 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.13 Other | | 0.05794 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1168345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168345 -409.98947 -409.98947 7.0456469 31.481186 -7.8046957 -2.5395501 -409.98947 0 1168400 -409.9895 -409.9895 0.35195002 0.3785267 0.30044741 0.37687595 -409.9895 0 1168500 -409.9895 -409.9895 -0.50081996 -0.39011176 -0.73705697 -0.37529114 -409.9895 0 1168600 -409.9895 -409.9895 -0.51624377 -0.54781593 -0.63627787 -0.3646375 -409.9895 0 1168700 -409.9895 -409.9895 0.30559603 0.36505518 0.2782054 0.27352752 -409.9895 0 1168800 -409.9895 -409.9895 -0.010886726 -0.014599463 -0.011517804 -0.0065429097 -409.9895 0 1168900 -409.9895 -409.9895 9.6151518e-06 -5.1973747e-06 1.2972101e-05 2.1070729e-05 -409.9895 0 1169000 -409.9895 -409.9895 6.9664931e-07 5.1088597e-07 3.1906593e-06 -1.6115974e-06 -409.9895 0 1169100 -409.9895 -409.9895 -8.6342097e-07 -6.7229426e-07 -9.2463556e-07 -9.9333309e-07 -409.9895 0 1169114 -409.9895 -409.9895 3.9104446e-08 5.3339121e-08 3.7383457e-08 2.6590761e-08 -409.9895 0 Loop time of 0.625409 on 1 procs for 769 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 = -409.989473447 -409.989501124 -409.989501124 Force two-norm initial, final = 0.0378064 6.55023e-11 Force max component initial, final = 0.0269631 4.56836e-11 Final line search alpha, max atom move = 1 4.56836e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53549 | 0.53549 | 0.53549 | 0.0 | 85.62 Neigh | 0.004122 | 0.004122 | 0.004122 | 0.0 | 0.66 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.23 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.13 Other | | 0.06461 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1169114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169114 -410.00681 -410.00681 -58.453271 24.374143 -35.291371 -164.44259 -410.00681 0 1169200 -410.00704 -410.00704 -4.0479081 -3.4160609 -1.9608205 -6.7668429 -410.00704 0 1169300 -410.00704 -410.00704 2.4093706 -0.57522939 5.0501815 2.7531596 -410.00704 0 1169400 -410.00704 -410.00704 -0.027423168 0.28877254 -0.26388021 -0.10716184 -410.00704 0 1169500 -410.00704 -410.00704 -0.0005503511 -0.011097105 0.0026611889 0.0067848629 -410.00704 0 1169600 -410.00704 -410.00704 -9.19468e-05 -0.00048039724 0.00033650502 -0.00013194819 -410.00704 0 1169700 -410.00704 -410.00704 -2.3446454e-07 -4.8601484e-08 3.4196556e-08 -6.8898869e-07 -410.00704 0 1169800 -410.00704 -410.00704 -2.3149154e-09 -2.376634e-09 -1.446737e-08 9.8992577e-09 -410.00704 0 1169834 -410.00704 -410.00704 -2.2133928e-08 -1.9477699e-08 -1.8915767e-08 -2.8008317e-08 -410.00704 0 Loop time of 0.529365 on 1 procs for 720 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 = -410.006810178 -410.007041299 -410.007041299 Force two-norm initial, final = 0.160384 3.37679e-11 Force max component initial, final = 0.140843 2.39889e-11 Final line search alpha, max atom move = 1 2.39889e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44781 | 0.44781 | 0.44781 | 0.0 | 84.59 Neigh | 0.011749 | 0.011749 | 0.011749 | 0.0 | 2.22 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05171 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1169834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169834 -410.03536 -410.03536 -123.7059 18.48484 -63.155687 -326.44686 -410.03536 0 1169900 -410.036 -410.036 -1.5787153 -13.211371 8.0405934 0.43463201 -410.036 0 1170000 -410.03602 -410.03602 5.0774781 2.2177484 3.7260086 9.2886772 -410.03602 0 1170100 -410.03602 -410.03602 -0.2570834 1.0011667 -1.1504912 -0.62192571 -410.03602 0 1170200 -410.03602 -410.03602 0.048554724 0.027213639 0.10388837 0.014562164 -410.03602 0 1170300 -410.03602 -410.03602 0.0088203591 0.010814451 0.011664278 0.0039823489 -410.03602 0 1170400 -410.03602 -410.03602 0.00023898196 0.00022208145 -0.00035586128 0.00085072569 -410.03602 0 1170500 -410.03602 -410.03602 6.4591542e-08 -1.2091133e-05 3.461627e-06 8.8232809e-06 -410.03602 0 1170600 -410.03602 -410.03602 1.6731033e-06 2.2493241e-06 2.0533734e-06 7.1661229e-07 -410.03602 0 1170644 -410.03602 -410.03602 -1.6540323e-07 -2.4000463e-07 -1.2179669e-07 -1.3440836e-07 -410.03602 0 Loop time of 0.673425 on 1 procs for 810 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 = -410.035356338 -410.036021951 -410.036021951 Force two-norm initial, final = 0.305185 2.5866e-10 Force max component initial, final = 0.279582 2.05522e-10 Final line search alpha, max atom move = 1 2.05522e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54763 | 0.54763 | 0.54763 | 0.0 | 81.32 Neigh | 0.035119 | 0.035119 | 0.035119 | 0.0 | 5.21 Comm | 0.022874 | 0.022874 | 0.022874 | 0.0 | 3.40 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.06683 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1170644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170644 -410.07459 -410.07459 -168.11511 51.947836 -86.188204 -470.10498 -410.07459 0 1170700 -410.07578 -410.07578 -18.205924 -22.443614 -40.342339 8.1681798 -410.07578 0 1170800 -410.07583 -410.07583 1.5768195 1.0444538 2.5391377 1.1468669 -410.07583 0 1170900 -410.07583 -410.07583 0.75399977 1.9385836 -0.18272567 0.50614139 -410.07583 0 1171000 -410.07583 -410.07583 0.045061407 0.46609581 0.40530678 -0.73621836 -410.07583 0 1171100 -410.07583 -410.07583 -0.005684974 -0.0044487178 -0.0062563111 -0.006349893 -410.07583 0 1171200 -410.07583 -410.07583 -0.0002057316 -0.00094642786 0.00028459139 4.4641656e-05 -410.07583 0 1171300 -410.07583 -410.07583 -5.318432e-08 2.9550462e-07 -1.6205615e-07 -2.9300143e-07 -410.07583 0 1171400 -410.07583 -410.07583 9.2000642e-09 -7.4978637e-09 -8.6152896e-09 4.3713346e-08 -410.07583 0 1171500 -410.07583 -410.07583 5.345057e-09 8.7140469e-09 4.432149e-09 2.8889751e-09 -410.07583 0 1171501 -410.07583 -410.07583 -1.8474244e-10 -2.3404491e-09 -1.5418975e-10 1.9404115e-09 -410.07583 0 Loop time of 0.671122 on 1 procs for 857 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 = -410.074589864 -410.075826955 -410.075826955 Force two-norm initial, final = 0.436026 4.04835e-12 Force max component initial, final = 0.402571 2.00381e-12 Final line search alpha, max atom move = 1 2.00381e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54301 | 0.54301 | 0.54301 | 0.0 | 80.91 Neigh | 0.039577 | 0.039577 | 0.039577 | 0.0 | 5.90 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 3.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.13 Other | | 0.06441 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 99 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 : 1171501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171501 -410.12336 -410.12336 -187.91062 119.51514 -102.61667 -580.63032 -410.12336 0 1171600 -410.12516 -410.12516 -0.99298567 1.7169349 -4.8586918 0.16279991 -410.12516 0 1171700 -410.12517 -410.12517 0.28735719 -1.0287318 0.26758074 1.6232226 -410.12517 0 1171800 -410.12517 -410.12517 0.13520467 -0.88287467 0.6215433 0.66694539 -410.12517 0 1171900 -410.12517 -410.12517 -0.005285116 -0.19746283 0.10232212 0.07928536 -410.12517 0 1172000 -410.12517 -410.12517 -0.00011777476 5.3662201e-05 0.00046253344 -0.00086951991 -410.12517 0 1172100 -410.12517 -410.12517 -4.5890923e-05 -3.9401469e-05 -2.7833516e-05 -7.0437785e-05 -410.12517 0 1172101 -410.12517 -410.12517 2.3668129e-05 3.5246405e-05 -0.00030539272 0.0003411507 -410.12517 0 Loop time of 0.465723 on 1 procs for 600 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 = -410.123361871 -410.125168647 -410.125168647 Force two-norm initial, final = 0.542492 4.07803e-07 Force max component initial, final = 0.497144 2.92124e-07 Final line search alpha, max atom move = 1 2.92124e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38136 | 0.38136 | 0.38136 | 0.0 | 81.89 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 4.91 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 3.41 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.04497 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 61 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 : 1172101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172101 -410.17935 -410.17935 -193.73545 185.65565 -115.08186 -651.78013 -410.17935 0 1172200 -410.18158 -410.18158 -10.255234 -3.6008196 -8.4588286 -18.706054 -410.18158 0 1172300 -410.1816 -410.1816 -0.5327825 -0.15984418 -0.86573551 -0.5727678 -410.1816 0 1172400 -410.1816 -410.1816 -0.024858911 -0.016319299 -0.027635727 -0.030621708 -410.1816 0 1172500 -410.1816 -410.1816 -0.00033143228 -0.00015778975 -0.00054728468 -0.00028922241 -410.1816 0 1172600 -410.1816 -410.1816 3.8980514e-08 9.5574385e-07 7.94903e-07 -1.6337053e-06 -410.1816 0 1172700 -410.1816 -410.1816 -3.4207312e-11 -9.0319626e-11 5.2590651e-10 -5.3820882e-10 -410.1816 0 1172709 -410.1816 -410.1816 4.0250901e-09 8.1162735e-09 6.163291e-09 -2.2042942e-09 -410.1816 0 Loop time of 0.484569 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 = -410.179350415 -410.181599524 -410.181599524 Force two-norm initial, final = 0.617561 9.53111e-12 Force max component initial, final = 0.557968 6.94565e-12 Final line search alpha, max atom move = 1 6.94565e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38894 | 0.38894 | 0.38894 | 0.0 | 80.27 Neigh | 0.031982 | 0.031982 | 0.031982 | 0.0 | 6.60 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04613 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 1172709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172709 -410.2388 -410.2388 -193.28034 226.24872 -125.32404 -680.7657 -410.2388 0 1172800 -410.24122 -410.24122 -6.6252385 1.6701954 2.4276472 -23.973558 -410.24122 0 1172900 -410.24124 -410.24124 -2.5648469 -0.87806804 -2.8772878 -3.939185 -410.24124 0 1173000 -410.24124 -410.24124 -1.7692882 -2.0417936 -1.6238122 -1.6422589 -410.24124 0 1173100 -410.24125 -410.24125 -2.1230172 -1.9480147 -2.9293123 -1.4917248 -410.24125 0 1173200 -410.24125 -410.24125 -0.067696217 0.16053379 -0.14814281 -0.21547963 -410.24125 0 1173239 -410.24125 -410.24125 0.064972008 0.090244125 0.048016578 0.056655319 -410.24125 0 Loop time of 0.434854 on 1 procs for 530 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 = -410.238801568 -410.241246468 -410.241246468 Force two-norm initial, final = 0.652543 0.000115705 Force max component initial, final = 0.58268 7.72109e-05 Final line search alpha, max atom move = 1 7.72109e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34938 | 0.34938 | 0.34938 | 0.0 | 80.34 Neigh | 0.027873 | 0.027873 | 0.027873 | 0.0 | 6.41 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.04203 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 1173239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173239 -410.29654 -410.29654 -180.96241 244.59714 -130.36034 -657.12402 -410.29654 0 1173300 -410.29874 -410.29874 -8.9481972 -22.138619 4.9901566 -9.6961295 -410.29874 0 1173400 -410.2988 -410.2988 1.4300013 1.2904656 1.3790073 1.6205309 -410.2988 0 1173500 -410.2988 -410.2988 0.34812628 0.3581465 0.23933102 0.44690131 -410.2988 0 1173600 -410.2988 -410.2988 -1.3298223 -1.6385681 -0.80818344 -1.5427154 -410.2988 0 1173700 -410.2988 -410.2988 -0.036529269 -0.031931618 -0.036920314 -0.040735877 -410.2988 0 1173800 -410.2988 -410.2988 -0.0003891362 -0.00053780791 -0.00050129714 -0.00012830353 -410.2988 0 1173900 -410.2988 -410.2988 -6.6801049e-06 -8.7496004e-06 -5.5601978e-06 -5.7305163e-06 -410.2988 0 1173953 -410.2988 -410.2988 1.1822771e-07 7.5210091e-08 5.8451512e-08 2.2102153e-07 -410.2988 0 Loop time of 0.562807 on 1 procs for 714 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 = -410.296539068 -410.298797656 -410.298797656 Force two-norm initial, final = 0.637286 2.24979e-10 Force max component initial, final = 0.562347 1.89177e-10 Final line search alpha, max atom move = 1 1.89177e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46546 | 0.46546 | 0.46546 | 0.0 | 82.70 Neigh | 0.024795 | 0.024795 | 0.024795 | 0.0 | 4.41 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 3.31 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.12 Other | | 0.05317 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1173953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173953 -410.34602 -410.34602 -146.4697 246.78132 -124.04133 -562.14907 -410.34602 0 1174000 -410.34759 -410.34759 43.044821 52.34245 109.09708 -32.305064 -410.34759 0 1174100 -410.34764 -410.34764 1.8893004 0.96818883 4.9089453 -0.20923295 -410.34764 0 1174200 -410.34764 -410.34764 2.0010562 0.65763364 3.5477928 1.797742 -410.34764 0 1174300 -410.34764 -410.34764 0.75938108 1.1967173 1.3934312 -0.31200527 -410.34764 0 1174400 -410.34764 -410.34764 0.41579297 0.38266677 0.74349557 0.12121659 -410.34764 0 1174500 -410.34764 -410.34764 0.10750103 0.21498626 0.010423068 0.097093747 -410.34764 0 1174600 -410.34764 -410.34764 0.20892078 -0.071421185 0.37801457 0.32016895 -410.34764 0 1174700 -410.34764 -410.34764 0.00037986523 0.062156052 -0.031585807 -0.029430649 -410.34764 0 1174800 -410.34764 -410.34764 -0.0042910861 -0.0039397647 0.0032609201 -0.012194414 -410.34764 0 1174900 -410.34764 -410.34764 0.00069086351 0.00046693 0.0009804136 0.00062524692 -410.34764 0 1175000 -410.34764 -410.34764 -4.2499923e-05 -5.1840782e-05 -7.15639e-06 -6.8502597e-05 -410.34764 0 1175100 -410.34764 -410.34764 9.9768193e-09 4.1721367e-11 3.1781438e-08 -1.8927015e-09 -410.34764 0 1175166 -410.34764 -410.34764 7.0550097e-09 3.4005915e-09 8.8487662e-09 8.9156713e-09 -410.34764 0 Loop time of 0.907924 on 1 procs for 1213 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 = -410.346016236 -410.347643415 -410.347643415 Force two-norm initial, final = 0.557502 1.43248e-11 Force max component initial, final = 0.480994 7.62984e-12 Final line search alpha, max atom move = 1 7.62984e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76287 | 0.76287 | 0.76287 | 0.0 | 84.02 Neigh | 0.023379 | 0.023379 | 0.023379 | 0.0 | 2.58 Comm | 0.030395 | 0.030395 | 0.030395 | 0.0 | 3.35 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.13 Other | | 0.08987 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1175166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175166 -410.37978 -410.37978 -85.657764 229.98013 -104.77713 -382.17629 -410.37978 0 1175200 -410.38045 -410.38045 -2.0538595 -21.06523 -0.078718439 14.98237 -410.38045 0 1175300 -410.38052 -410.38052 4.1812932 5.4676671 3.6123533 3.4638591 -410.38052 0 1175400 -410.38053 -410.38053 1.2515536 2.2318332 -0.027925533 1.550753 -410.38053 0 1175500 -410.38053 -410.38053 0.3381109 0.66160061 0.19270064 0.16003146 -410.38053 0 1175600 -410.38053 -410.38053 -0.011299209 -0.031889552 -0.067615174 0.0656071 -410.38053 0 1175700 -410.38053 -410.38053 0.28518824 0.28480898 0.24036291 0.33039282 -410.38053 0 1175800 -410.38053 -410.38053 -0.006101965 -0.022496014 0.050601048 -0.04641093 -410.38053 0 1175900 -410.38053 -410.38053 0.0015286805 0.01516718 0.0028316093 -0.013412748 -410.38053 0 1176000 -410.38053 -410.38053 5.8593161e-06 1.6724761e-05 2.6120779e-06 -1.7588902e-06 -410.38053 0 1176100 -410.38053 -410.38053 -2.3931914e-08 -2.2932297e-08 -2.0735356e-08 -2.8128088e-08 -410.38053 0 1176137 -410.38053 -410.38053 8.7456151e-09 -2.3688268e-09 1.5483512e-08 1.312216e-08 -410.38053 0 Loop time of 0.754982 on 1 procs for 971 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 = -410.379783464 -410.380525588 -410.380525588 Force two-norm initial, final = 0.404947 2.38169e-11 Force max component initial, final = 0.326961 1.32468e-11 Final line search alpha, max atom move = 1 1.32468e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62886 | 0.62886 | 0.62886 | 0.0 | 83.29 Neigh | 0.024606 | 0.024606 | 0.024606 | 0.0 | 3.26 Comm | 0.025103 | 0.025103 | 0.025103 | 0.0 | 3.33 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.13 Other | | 0.07522 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 54 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 : 1176137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176137 -410.39106 -410.39106 -3.9954833 188.6279 -76.604507 -124.00985 -410.39106 0 1176200 -410.39116 -410.39116 -1.8440655 -4.0230407 -5.778096 4.2689402 -410.39116 0 1176300 -410.39116 -410.39116 0.037774816 1.193136 -0.10990818 -0.96990335 -410.39116 0 1176400 -410.39116 -410.39116 -1.3148201 -1.2622391 -1.4579947 -1.2242265 -410.39116 0 1176500 -410.39116 -410.39116 -0.3301797 -0.2520609 -2.2027982 1.46432 -410.39116 0 1176600 -410.39116 -410.39116 -0.14566095 -0.17969916 -0.061153975 -0.19612972 -410.39116 0 1176619 -410.39116 -410.39116 0.0082914852 0.010104909 0.010194848 0.0045746979 -410.39116 0 Loop time of 0.373488 on 1 procs for 482 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 = -410.391058742 -410.391164616 -410.391164616 Force two-norm initial, final = 0.206879 1.50644e-05 Force max component initial, final = 0.161364 8.72199e-06 Final line search alpha, max atom move = 1 8.72199e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30809 | 0.30809 | 0.30809 | 0.0 | 82.49 Neigh | 0.014906 | 0.014906 | 0.014906 | 0.0 | 3.99 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 3.40 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.14 Other | | 0.03719 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1176619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176619 -410.37609 -410.37609 85.226343 121.57918 -46.770043 180.8699 -410.37609 0 1176700 -410.37634 -410.37634 -1.060665 -1.3921087 -2.0893544 0.29946829 -410.37634 0 1176800 -410.37634 -410.37634 -1.8610093 -2.6421331 -2.825813 -0.115082 -410.37634 0 1176900 -410.37634 -410.37634 -0.68052806 -1.5528963 -0.76791653 0.27922869 -410.37634 0 1177000 -410.37634 -410.37634 -0.16234398 -0.0041502141 0.83786013 -1.3207419 -410.37634 0 1177100 -410.37634 -410.37634 0.00097687208 -0.0021411353 -0.00060718246 0.005678934 -410.37634 0 1177200 -410.37634 -410.37634 -0.00078082662 -0.00099369791 -0.0010301732 -0.00031860878 -410.37634 0 1177300 -410.37634 -410.37634 -5.5425391e-07 -1.0987039e-06 1.9373606e-06 -2.5014184e-06 -410.37634 0 1177342 -410.37634 -410.37634 2.5983034e-07 -4.1983265e-07 7.2207933e-07 4.7724433e-07 -410.37634 0 Loop time of 0.638167 on 1 procs for 723 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 = -410.37609403 -410.376340386 -410.376340386 Force two-norm initial, final = 0.201649 8.26672e-10 Force max component initial, final = 0.154726 6.17785e-10 Final line search alpha, max atom move = 1 6.17785e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53703 | 0.53703 | 0.53703 | 0.0 | 84.15 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 2.16 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 2.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.06803 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1177342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177342 -410.33581 -410.33581 165.67634 35.363947 -21.67593 483.341 -410.33581 0 1177400 -410.33705 -410.33705 -13.431552 -32.766591 21.742167 -29.270233 -410.33705 0 1177500 -410.33707 -410.33707 0.46757377 1.2514175 -5.9600354 6.1113392 -410.33707 0 1177600 -410.33707 -410.33707 0.87056162 -0.11263938 0.92626028 1.798064 -410.33707 0 1177665 -410.33707 -410.33707 0.013154696 0.022419446 -0.019447202 0.036491844 -410.33707 0 Loop time of 0.255371 on 1 procs for 323 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 = -410.335808569 -410.337073891 -410.337073891 Force two-norm initial, final = 0.440567 4.64572e-05 Force max component initial, final = 0.413504 3.12163e-05 Final line search alpha, max atom move = 1 3.12163e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2084 | 0.2084 | 0.2084 | 0.0 | 81.61 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 4.77 Comm | 0.0088489 | 0.0088489 | 0.0088489 | 0.0 | 3.47 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.14 Other | | 0.02553 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1177665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177665 -410.27523 -410.27523 221.91195 -60.470891 -5.3211247 731.52786 -410.27523 0 1177700 -410.27777 -410.27777 -6.7986529 -18.112226 -13.147241 10.863508 -410.27777 0 1177800 -410.27793 -410.27793 -0.062727653 1.5371986 -1.4778634 -0.24751821 -410.27793 0 1177900 -410.27793 -410.27793 0.6415573 1.8076714 -0.49917532 0.61617578 -410.27793 0 1178000 -410.27793 -410.27793 0.25215412 0.042237066 0.33999375 0.37423154 -410.27793 0 1178100 -410.27793 -410.27793 -0.00015236217 0.0027035882 -0.002137844 -0.0010228307 -410.27793 0 1178200 -410.27793 -410.27793 5.5724209e-05 7.3034091e-05 0.00034263475 -0.00024849622 -410.27793 0 1178300 -410.27793 -410.27793 1.7332896e-08 -5.8686648e-08 1.0343087e-07 7.2544684e-09 -410.27793 0 1178374 -410.27793 -410.27793 -7.996058e-09 -9.3568249e-10 -1.2594152e-08 -1.045834e-08 -410.27793 0 Loop time of 0.55896 on 1 procs for 709 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 = -410.275233961 -410.277927276 -410.277927276 Force two-norm initial, final = 0.664609 1.42168e-11 Force max component initial, final = 0.625911 1.07777e-11 Final line search alpha, max atom move = 1 1.07777e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46028 | 0.46028 | 0.46028 | 0.0 | 82.35 Neigh | 0.023673 | 0.023673 | 0.023673 | 0.0 | 4.24 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 3.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.13 Other | | 0.0553 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1178374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178374 -410.20116 -410.20116 248.5904 -152.85339 2.7768587 895.84774 -410.20116 0 1178400 -410.20484 -410.20484 14.606057 3.5938115 8.7185133 31.505848 -410.20484 0 1178500 -410.20505 -410.20505 0.42949293 2.8177512 -1.422457 -0.10681537 -410.20505 0 1178600 -410.20505 -410.20505 -2.1158435 -2.5896967 -1.811088 -1.9467458 -410.20505 0 1178700 -410.20505 -410.20505 0.1978275 -0.3515815 0.58779327 0.35727073 -410.20505 0 1178800 -410.20505 -410.20505 -0.031923744 0.17806438 -0.11029196 -0.16354365 -410.20505 0 1178900 -410.20505 -410.20505 -4.4214417e-05 0.00046094089 -0.00021860927 -0.00037497487 -410.20505 0 1179000 -410.20505 -410.20505 4.546871e-05 3.5074744e-05 7.0780056e-05 3.0551332e-05 -410.20505 0 1179100 -410.20505 -410.20505 2.6041658e-07 -4.9822813e-07 6.1336002e-07 6.6611785e-07 -410.20505 0 1179197 -410.20505 -410.20505 -1.7277387e-08 -2.372934e-08 -1.4901633e-08 -1.3201187e-08 -410.20505 0 Loop time of 0.644506 on 1 procs for 823 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 = -410.201155179 -410.205047523 -410.205047523 Force two-norm initial, final = 0.821453 2.6919e-11 Force max component initial, final = 0.766638 2.03153e-11 Final line search alpha, max atom move = 1 2.03153e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53013 | 0.53013 | 0.53013 | 0.0 | 82.25 Neigh | 0.027589 | 0.027589 | 0.027589 | 0.0 | 4.28 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.42 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.06383 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1179197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179197 -410.12012 -410.12012 258.82944 -217.97682 9.6500626 984.81508 -410.12012 0 1179200 -410.12138 -410.12138 550.79783 467.09466 -282.36327 1467.6621 -410.12138 0 1179300 -410.12467 -410.12467 18.06592 24.709118 25.655207 3.8334347 -410.12467 0 1179400 -410.12468 -410.12468 -0.79206528 -2.6107434 -0.73727175 0.97181932 -410.12468 0 1179500 -410.12468 -410.12468 -0.99477186 -2.06237 -0.27559435 -0.64635118 -410.12468 0 1179600 -410.12468 -410.12468 0.018194818 0.16278905 -0.10404571 -0.0041588845 -410.12468 0 1179700 -410.12468 -410.12468 0.0055183597 0.015922193 0.0066666369 -0.0060337511 -410.12468 0 1179750 -410.12468 -410.12468 0.0040897759 0.0034610592 0.00088921375 0.0079190547 -410.12468 0 Loop time of 0.447836 on 1 procs for 553 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 = -410.120115129 -410.124677219 -410.124677219 Force two-norm initial, final = 0.91038 9.8868e-06 Force max component initial, final = 0.842936 6.77671e-06 Final line search alpha, max atom move = 1 6.77671e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 80.19 Neigh | 0.029615 | 0.029615 | 0.029615 | 0.0 | 6.61 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 3.51 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04274 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1179750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179750 -410.03802 -410.03802 268.74328 -235.55806 20.853999 1020.9339 -410.03802 0 1179800 -410.04264 -410.04264 -51.530116 -42.558544 -125.93687 13.905067 -410.04264 0 1179900 -410.04274 -410.04274 2.329568 4.9387067 1.9708093 0.079187869 -410.04274 0 1180000 -410.04274 -410.04274 1.6354175 2.5341996 0.17598588 2.1960672 -410.04274 0 1180100 -410.04274 -410.04274 -0.52237958 -1.016059 1.0758961 -1.6269758 -410.04274 0 1180200 -410.04274 -410.04274 -0.16883988 -0.14141523 -0.35563759 -0.0094667995 -410.04274 0 1180300 -410.04274 -410.04274 -0.0023095337 -0.0018836276 -0.0026322772 -0.0024126963 -410.04274 0 1180400 -410.04274 -410.04274 -0.00051146626 -0.0007614909 -0.0003250174 -0.00044789047 -410.04274 0 1180500 -410.04274 -410.04274 -3.0306098e-06 -2.9476295e-06 -3.0470192e-06 -3.0971808e-06 -410.04274 0 1180600 -410.04274 -410.04274 -2.9635879e-08 -5.9880773e-08 -4.3069737e-08 1.4042874e-08 -410.04274 0 1180660 -410.04274 -410.04274 -8.0491295e-09 -1.4482793e-08 -2.6558925e-08 1.689433e-08 -410.04274 0 Loop time of 0.725477 on 1 procs for 910 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 = -410.038016253 -410.042741901 -410.042741901 Force two-norm initial, final = 0.944118 2.97986e-11 Force max component initial, final = 0.87403 2.27414e-11 Final line search alpha, max atom move = 1 2.27414e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60059 | 0.60059 | 0.60059 | 0.0 | 82.79 Neigh | 0.027167 | 0.027167 | 0.027167 | 0.0 | 3.74 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 3.37 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.12 Other | | 0.07219 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 1180660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180660 -410.08071 -410.08071 -164.41737 -46.472192 52.778236 -499.55815 -410.08071 0 1180700 -410.08177 -410.08177 30.350038 16.945042 39.656236 34.448835 -410.08177 0 1180800 -410.08181 -410.08181 1.0968507 2.2400319 -1.8757785 2.9262987 -410.08181 0 1180900 -410.08181 -410.08181 0.72893809 0.98515672 0.73961654 0.46204101 -410.08181 0 1181000 -410.08181 -410.08181 0.95659152 1.3063664 1.1026259 0.46078223 -410.08181 0 1181100 -410.08181 -410.08181 0.91036054 0.94476545 0.56200105 1.2243151 -410.08181 0 1181200 -410.08181 -410.08181 0.010297185 0.01202197 0.002175198 0.016694386 -410.08181 0 1181300 -410.08181 -410.08181 0.008167388 0.002940433 0.0069100472 0.014651684 -410.08181 0 1181362 -410.08181 -410.08181 -0.0014194138 -0.0023242622 -0.00085395526 -0.0010800241 -410.08181 0 Loop time of 0.532552 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 = -410.080706898 -410.081807945 -410.081807945 Force two-norm initial, final = 0.451439 2.46465e-06 Force max component initial, final = 0.42777 1.98996e-06 Final line search alpha, max atom move = 1 1.98996e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44861 | 0.44861 | 0.44861 | 0.0 | 84.24 Neigh | 0.012347 | 0.012347 | 0.012347 | 0.0 | 2.32 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.36 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05289 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1181362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181362 -410.0015 -410.0015 261.97321 -220.82814 41.1545 965.59326 -410.0015 0 1181400 -410.00543 -410.00543 -13.927091 0.015101566 1.0271141 -42.823487 -410.00543 0 1181500 -410.00563 -410.00563 0.61363673 0.69460185 -0.34039258 1.4867009 -410.00563 0 1181600 -410.00563 -410.00563 -0.68442335 -0.8044186 -0.28427467 -0.96457679 -410.00563 0 1181700 -410.00563 -410.00563 -0.014663299 -0.022496779 -0.007732493 -0.013760626 -410.00563 0 1181800 -410.00563 -410.00563 3.1517174e-06 3.5397123e-06 3.4993747e-06 2.4160652e-06 -410.00563 0 1181900 -410.00563 -410.00563 -5.1161354e-09 -2.218006e-08 -6.5093286e-09 1.3340983e-08 -410.00563 0 1181961 -410.00563 -410.00563 4.2503218e-09 1.1901741e-08 -4.6561158e-09 5.5053402e-09 -410.00563 0 Loop time of 0.480607 on 1 procs for 599 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 = -410.00150065 -410.005627163 -410.005627163 Force two-norm initial, final = 0.891698 2.12441e-11 Force max component initial, final = 0.826718 1.01944e-11 Final line search alpha, max atom move = 1 1.01944e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38877 | 0.38877 | 0.38877 | 0.0 | 80.89 Neigh | 0.028036 | 0.028036 | 0.028036 | 0.0 | 5.83 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 3.45 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.13 Other | | 0.04643 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1181961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181961 -409.93282 -409.93282 267.87618 -167.57019 46.800719 924.398 -409.93282 0 1182000 -409.93631 -409.93631 -20.030225 -99.382015 26.509482 12.781858 -409.93631 0 1182100 -409.93644 -409.93644 -0.14511447 7.4327891 0.57349212 -8.4416246 -409.93644 0 1182200 -409.93644 -409.93644 2.3434352 1.790288 2.8427687 2.397249 -409.93644 0 1182300 -409.93644 -409.93644 -0.32554287 -0.25825209 -0.40397673 -0.3143998 -409.93644 0 1182400 -409.93644 -409.93644 -0.0054614957 -0.0019907221 -0.0099461417 -0.0044476233 -409.93644 0 1182500 -409.93644 -409.93644 -2.7987187e-07 5.889279e-06 -2.2983871e-06 -4.4305076e-06 -409.93644 0 1182596 -409.93644 -409.93644 -1.1964216e-08 -1.6070923e-08 -1.1439377e-08 -8.3823472e-09 -409.93644 0 Loop time of 0.494263 on 1 procs for 635 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 = -409.932815754 -409.93644357 -409.93644357 Force two-norm initial, final = 0.844403 2.10926e-11 Force max component initial, final = 0.791622 1.3768e-11 Final line search alpha, max atom move = 1 1.3768e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40741 | 0.40741 | 0.40741 | 0.0 | 82.43 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 4.39 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.36 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04786 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1182596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182596 -409.87455 -409.87455 256.94747 -105.59679 43.535503 832.90368 -409.87455 0 1182600 -409.87571 -409.87571 -573.8625 -768.29067 -1229.7023 276.40548 -409.87571 0 1182700 -409.8774 -409.8774 -1.1832448 -2.2632953 -1.0352537 -0.25118524 -409.8774 0 1182800 -409.87741 -409.87741 0.14158081 0.22322756 -0.081748728 0.28326361 -409.87741 0 1182900 -409.87741 -409.87741 -0.0017740846 0.021229825 0.011329019 -0.037881098 -409.87741 0 1183000 -409.87741 -409.87741 -0.00041959463 0.0086324195 -0.0073555699 -0.0025356335 -409.87741 0 1183100 -409.87741 -409.87741 -2.8640368e-07 4.8276535e-06 -8.7023783e-06 3.0155138e-06 -409.87741 0 1183200 -409.87741 -409.87741 -1.1565553e-08 -1.1997181e-08 -1.2645441e-08 -1.0054036e-08 -409.87741 0 Loop time of 0.460774 on 1 procs for 604 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 = -409.874549779 -409.877406851 -409.877406851 Force two-norm initial, final = 0.753514 2.09006e-11 Force max component initial, final = 0.713436 1.08341e-11 Final line search alpha, max atom move = 1 1.08341e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37748 | 0.37748 | 0.37748 | 0.0 | 81.92 Neigh | 0.022819 | 0.022819 | 0.022819 | 0.0 | 4.95 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.38 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.04427 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 51 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 : 1183200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183200 -409.82791 -409.82791 224.58811 -58.568567 32.862641 699.47026 -409.82791 0 1183300 -409.82988 -409.82988 1.8807877 1.3018287 2.8444778 1.4960565 -409.82988 0 1183400 -409.82988 -409.82988 -0.17387456 0.053844489 -0.34572705 -0.22974113 -409.82988 0 1183500 -409.82988 -409.82988 -0.17932776 -0.048992832 0.045788819 -0.53477925 -409.82988 0 1183600 -409.82988 -409.82988 -0.21289307 -0.36163908 -0.49233794 0.21529781 -409.82988 0 1183700 -409.82988 -409.82988 0.071250764 -0.052631157 0.081243372 0.18514008 -409.82988 0 1183800 -409.82988 -409.82988 0.0023608595 -0.00087228203 0.0088158856 -0.00086102506 -409.82988 0 1183900 -409.82988 -409.82988 5.2302159e-05 0.00032208384 -2.8726745e-05 -0.00013645062 -409.82988 0 1184000 -409.82988 -409.82988 5.1420579e-07 7.1445022e-07 -5.3975516e-08 8.8214266e-07 -409.82988 0 1184054 -409.82988 -409.82988 -4.9835493e-08 -2.8679405e-08 -3.1939765e-07 1.9857058e-07 -409.82988 0 Loop time of 0.638757 on 1 procs for 854 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 = -409.827906806 -409.829881768 -409.829881768 Force two-norm initial, final = 0.628953 4.19257e-10 Force max component initial, final = 0.599278 2.73705e-10 Final line search alpha, max atom move = 1 2.73705e-10 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 84.01 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 2.77 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.13 Other | | 0.06238 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1184054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184054 -409.79289 -409.79289 173.5696 -38.938481 18.462552 541.18472 -409.79289 0 1184100 -409.79402 -409.79402 -1.1008915 -1.8399982 -5.0119616 3.5492852 -409.79402 0 1184200 -409.79405 -409.79405 -1.3377852 -1.6002104 -1.8692644 -0.54388074 -409.79405 0 1184300 -409.79405 -409.79405 -0.0017971762 -0.082578712 0.033914036 0.043273147 -409.79405 0 1184400 -409.79405 -409.79405 -0.030770307 -0.065592672 0.012774137 -0.039492387 -409.79405 0 1184500 -409.79405 -409.79405 -6.9968093e-07 2.279672e-05 1.5101112e-05 -3.9996874e-05 -409.79405 0 1184600 -409.79405 -409.79405 -9.8993677e-09 -4.698167e-11 -5.6218673e-09 -2.4029254e-08 -409.79405 0 1184604 -409.79405 -409.79405 -5.4055773e-09 8.8396462e-10 -3.4654305e-09 -1.3635266e-08 -409.79405 0 Loop time of 0.468683 on 1 procs for 550 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 = -409.792893879 -409.794050153 -409.794050153 Force two-norm initial, final = 0.484989 2.0303e-11 Force max component initial, final = 0.463758 1.16838e-11 Final line search alpha, max atom move = 1 1.16838e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37774 | 0.37774 | 0.37774 | 0.0 | 80.60 Neigh | 0.031216 | 0.031216 | 0.031216 | 0.0 | 6.66 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 3.19 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.04406 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1184604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184604 -409.76953 -409.76953 116.40598 -32.600187 7.1596505 374.65848 -409.76953 0 1184700 -409.77006 -409.77006 -4.5244814 4.9915758 -9.831657 -8.733363 -409.77006 0 1184800 -409.77006 -409.77006 -0.27103775 -0.43101975 -1.1831973 0.80110384 -409.77006 0 1184900 -409.77006 -409.77006 -0.012441701 -0.093146594 -0.0010207597 0.056842253 -409.77006 0 1185000 -409.77006 -409.77006 -0.0018305211 -0.0011146366 -0.0011832612 -0.0031936656 -409.77006 0 1185100 -409.77006 -409.77006 -2.7560957e-08 -1.6853552e-08 7.0120913e-08 -1.3595023e-07 -409.77006 0 1185198 -409.77006 -409.77006 -7.0116917e-09 -1.8786969e-08 -1.2031943e-09 -1.0449123e-09 -409.77006 0 Loop time of 0.466052 on 1 procs for 594 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 = -409.769532082 -409.770061825 -409.770061825 Force two-norm initial, final = 0.334809 1.63896e-11 Force max component initial, final = 0.321107 1.61039e-11 Final line search alpha, max atom move = 1 1.61039e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38743 | 0.38743 | 0.38743 | 0.0 | 83.13 Neigh | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.83 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 3.33 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04456 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1185198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185198 -409.75854 -409.75854 67.067647 -11.811303 3.0381702 209.97608 -409.75854 0 1185200 -409.75855 -409.75855 0.86535808 10.870345 11.366754 -19.641024 -409.75855 0 1185300 -409.75868 -409.75868 2.3494684 3.0703748 2.3430058 1.6350245 -409.75868 0 1185400 -409.75868 -409.75868 -0.12145466 -0.31945043 0.094536496 -0.13945006 -409.75868 0 1185445 -409.75868 -409.75868 0.020050791 0.018307269 0.020361039 0.021484064 -409.75868 0 Loop time of 0.193843 on 1 procs for 247 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 = -409.758536104 -409.758684565 -409.758684565 Force two-norm initial, final = 0.185866 3.77829e-05 Force max component initial, final = 0.179983 1.84148e-05 Final line search alpha, max atom move = 1 1.84148e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15967 | 0.15967 | 0.15967 | 0.0 | 82.37 Neigh | 0.009459 | 0.009459 | 0.009459 | 0.0 | 4.88 Comm | 0.0065262 | 0.0065262 | 0.0065262 | 0.0 | 3.37 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.12 Other | | 0.01791 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1185445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185445 -409.76055 -409.76055 27.204887 29.625492 3.5953972 48.393772 -409.76055 0 1185500 -409.76056 -409.76056 0.39270366 2.2096659 -1.7695976 0.73804273 -409.76056 0 1185600 -409.76056 -409.76056 0.12191972 0.23728542 0.57887816 -0.45040443 -409.76056 0 1185700 -409.76056 -409.76056 0.021352759 0.041560375 -0.11101115 0.13350905 -409.76056 0 1185800 -409.76056 -409.76056 0.074208508 0.080823428 0.074992232 0.066809865 -409.76056 0 1185900 -409.76056 -409.76056 4.1938594e-05 5.0413732e-05 4.7751414e-05 2.7650636e-05 -409.76056 0 1186000 -409.76056 -409.76056 2.7890674e-09 3.2362134e-09 -5.1247114e-09 1.02557e-08 -409.76056 0 1186057 -409.76056 -409.76056 -3.117965e-10 1.4797946e-09 -4.0074529e-08 3.7659344e-08 -409.76056 0 Loop time of 0.460914 on 1 procs for 612 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 = -409.760548858 -409.76056123 -409.76056123 Force two-norm initial, final = 0.0504659 4.81617e-11 Force max component initial, final = 0.0414836 3.43533e-11 Final line search alpha, max atom move = 1 3.43533e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39649 | 0.39649 | 0.39649 | 0.0 | 86.02 Neigh | 0.0035667 | 0.0035667 | 0.0035667 | 0.0 | 0.77 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 3.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.13 Other | | 0.04547 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1186057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186057 -409.77513 -409.77513 -18.876458 59.452098 2.7941325 -118.87561 -409.77513 0 1186100 -409.77524 -409.77524 6.0402568 3.4880637 4.988534 9.6441726 -409.77524 0 1186200 -409.77524 -409.77524 -0.65834827 -2.4121296 -0.56339594 1.0004807 -409.77524 0 1186300 -409.77524 -409.77524 1.1353946 0.092006247 1.3732976 1.9408799 -409.77524 0 1186400 -409.77524 -409.77524 -0.074872908 -0.41299789 0.48768799 -0.29930883 -409.77524 0 1186500 -409.77524 -409.77524 -0.0013673806 0.00021840115 -0.005743882 0.0014233391 -409.77524 0 1186600 -409.77524 -409.77524 2.1830494e-05 0.00013414196 -2.1802e-05 -4.6848482e-05 -409.77524 0 1186700 -409.77524 -409.77524 -1.3520608e-06 -2.2257044e-06 -9.2780168e-07 -9.026764e-07 -409.77524 0 1186800 -409.77524 -409.77524 -1.5448419e-08 -3.8414505e-08 -6.1192593e-09 -1.811491e-09 -409.77524 0 1186815 -409.77524 -409.77524 2.021499e-08 2.4857816e-08 1.6216837e-08 1.9570316e-08 -409.77524 0 Loop time of 0.531559 on 1 procs for 758 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 = -409.775126275 -409.77524284 -409.77524284 Force two-norm initial, final = 0.123363 3.74837e-11 Force max component initial, final = 0.101903 2.13076e-11 Final line search alpha, max atom move = 1 2.13076e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45367 | 0.45367 | 0.45367 | 0.0 | 85.35 Neigh | 0.00949 | 0.00949 | 0.00949 | 0.0 | 1.79 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.22 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05049 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1186815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186815 -409.80103 -409.80103 -81.442454 58.792506 -4.2815817 -298.83829 -409.80103 0 1186900 -409.80151 -409.80151 -4.5925538 -8.1241831 -3.9258663 -1.7276118 -409.80151 0 1187000 -409.80151 -409.80151 0.63664507 0.22827648 1.1239369 0.55772182 -409.80151 0 1187100 -409.80151 -409.80151 1.6405989 1.6475592 3.6790165 -0.4047789 -409.80151 0 1187200 -409.80151 -409.80151 -0.058105345 -0.1797398 -0.0084414991 0.013865264 -409.80151 0 1187300 -409.80151 -409.80151 -0.011776981 0.068346284 0.0024700756 -0.1061473 -409.80151 0 1187400 -409.80151 -409.80151 -0.0018300243 -0.0027818894 -0.00076222201 -0.0019459614 -409.80151 0 1187500 -409.80151 -409.80151 -0.00010023625 1.4860917e-05 -2.2267588e-05 -0.00029330207 -409.80151 0 1187600 -409.80151 -409.80151 -3.1952173e-07 -2.3086621e-07 -4.4730214e-07 -2.8039683e-07 -409.80151 0 1187692 -409.80151 -409.80151 3.7130761e-08 9.5701356e-09 -6.2959005e-09 1.0811805e-07 -409.80151 0 Loop time of 0.708874 on 1 procs for 877 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 = -409.801029049 -409.801514463 -409.801514463 Force two-norm initial, final = 0.276479 9.36638e-11 Force max component initial, final = 0.256166 9.26832e-11 Final line search alpha, max atom move = 1 9.26832e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58801 | 0.58801 | 0.58801 | 0.0 | 82.95 Neigh | 0.021065 | 0.021065 | 0.021065 | 0.0 | 2.97 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 3.11 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.12 Other | | 0.07675 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1187692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187692 -409.83758 -409.83758 -152.16559 49.13977 -17.778142 -487.85839 -409.83758 0 1187700 -409.83842 -409.83842 45.476426 103.52465 -11.427592 44.332222 -409.83842 0 1187800 -409.83872 -409.83872 0.32706321 -0.59524557 2.3810604 -0.80462521 -409.83872 0 1187900 -409.83872 -409.83872 0.31007254 -1.4030288 1.3056292 1.0276172 -409.83872 0 1188000 -409.83872 -409.83872 -0.19111318 -0.55514886 -0.33292236 0.31473168 -409.83872 0 1188100 -409.83872 -409.83872 0.048378712 0.022326669 0.058554841 0.064254626 -409.83872 0 1188200 -409.83872 -409.83872 -0.01090094 -0.0070734929 -0.018541051 -0.0070882764 -409.83872 0 1188300 -409.83872 -409.83872 8.1050436e-05 0.00017316461 6.320349e-05 6.7832046e-06 -409.83872 0 1188400 -409.83872 -409.83872 -1.348622e-06 5.1940241e-05 0.00010253545 -0.00015852156 -409.83872 0 1188500 -409.83872 -409.83872 -2.4837982e-09 1.2461988e-08 -1.1066535e-08 -8.8468483e-09 -409.83872 0 1188528 -409.83872 -409.83872 1.6831844e-08 2.5350134e-08 1.001254e-08 1.5132859e-08 -409.83872 0 Loop time of 0.684137 on 1 procs for 836 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 = -409.837581496 -409.838720635 -409.838720635 Force two-norm initial, final = 0.441485 2.7979e-11 Force max component initial, final = 0.418161 2.17243e-11 Final line search alpha, max atom move = 1 2.17243e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58129 | 0.58129 | 0.58129 | 0.0 | 84.97 Neigh | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.50 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 3.11 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.06347 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1188528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188528 -409.8852 -409.8852 -215.44718 55.861327 -32.500264 -669.7026 -409.8852 0 1188600 -409.88718 -409.88718 -11.597328 -8.4816568 -9.2872682 -17.023058 -409.88718 0 1188700 -409.88722 -409.88722 0.59676039 2.0092145 -1.1256108 0.90667745 -409.88722 0 1188800 -409.88722 -409.88722 -0.28362046 0.06956845 -0.75996427 -0.16046557 -409.88722 0 1188900 -409.88722 -409.88722 -0.21163559 -0.51234485 -0.19727208 0.074710151 -409.88722 0 1189000 -409.88722 -409.88722 0.00028073345 0.0020217578 0.0019963684 -0.0031759259 -409.88722 0 1189025 -409.88722 -409.88722 -0.00035431487 -0.00034039192 -0.0003298745 -0.00039267819 -409.88722 0 Loop time of 0.414634 on 1 procs for 497 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 = -409.88519609 -409.887222917 -409.887222917 Force two-norm initial, final = 0.602521 5.49837e-07 Force max component initial, final = 0.573942 3.36555e-07 Final line search alpha, max atom move = 1 3.36555e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33333 | 0.33333 | 0.33333 | 0.0 | 80.39 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 6.75 Comm | 0.014071 | 0.014071 | 0.014071 | 0.0 | 3.39 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03869 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1189025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189025 -409.94429 -409.94429 -257.05041 88.611698 -41.846355 -817.91657 -409.94429 0 1189100 -409.9472 -409.9472 -9.1456027 3.3756373 -5.4225557 -25.38989 -409.9472 0 1189200 -409.94726 -409.94726 0.5550277 2.3251188 -0.50578353 -0.1542522 -409.94726 0 1189300 -409.94726 -409.94726 1.003936 0.85252933 -0.026233523 2.1855122 -409.94726 0 1189400 -409.94726 -409.94726 -0.025635902 -0.32018437 0.25259639 -0.0093197253 -409.94726 0 1189500 -409.94726 -409.94726 -0.021454854 0.060539266 -0.083383546 -0.041520281 -409.94726 0 1189600 -409.94726 -409.94726 -0.0029344778 -0.0030497225 -0.0044122416 -0.0013414694 -409.94726 0 1189700 -409.94726 -409.94726 -9.4321424e-06 1.3538267e-07 -2.3342968e-05 -5.0888418e-06 -409.94726 0 1189800 -409.94726 -409.94726 1.9284363e-07 3.2482734e-07 7.4054514e-08 1.7964904e-07 -409.94726 0 1189884 -409.94726 -409.94726 -2.6817777e-09 -6.0398635e-10 -6.1020976e-09 -1.3392492e-09 -409.94726 0 Loop time of 0.708943 on 1 procs for 859 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 = -409.944286988 -409.94726098 -409.94726098 Force two-norm initial, final = 0.736208 6.01943e-12 Force max component initial, final = 0.70082 5.22719e-12 Final line search alpha, max atom move = 1 5.22719e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 80.39 Neigh | 0.048148 | 0.048148 | 0.048148 | 0.0 | 6.79 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 3.40 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.12 Other | | 0.06581 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 111 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 : 1189884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189884 -410.01385 -410.01385 -273.98431 134.44517 -43.148859 -913.24924 -410.01385 0 1189900 -410.01719 -410.01719 -38.856717 -85.539995 -59.915589 28.885434 -410.01719 0 1190000 -410.0176 -410.0176 6.0971027 12.791238 16.290693 -10.790623 -410.0176 0 1190100 -410.01761 -410.01761 0.59738079 2.6162845 -0.89580154 0.071659433 -410.01761 0 1190200 -410.01761 -410.01761 -0.0044922042 0.020281891 -0.010090189 -0.023668314 -410.01761 0 1190300 -410.01761 -410.01761 0.0041937294 0.0014304672 0.0026703854 0.0084803355 -410.01761 0 1190400 -410.01761 -410.01761 -3.9119957e-09 -6.81686e-08 4.2490874e-08 1.3941738e-08 -410.01761 0 1190500 -410.01761 -410.01761 -6.1751376e-08 -9.6102002e-08 -4.9765417e-08 -3.9386709e-08 -410.01761 0 1190502 -410.01761 -410.01761 -8.8166596e-09 -1.3281596e-08 2.2103044e-11 -1.3190486e-08 -410.01761 0 Loop time of 0.515269 on 1 procs for 618 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 = -410.013854596 -410.017612356 -410.017612356 Force two-norm initial, final = 0.825832 1.81229e-11 Force max component initial, final = 0.782315 1.13727e-11 Final line search alpha, max atom move = 1 1.13727e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41782 | 0.41782 | 0.41782 | 0.0 | 81.09 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 5.87 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 3.44 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.04874 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 1190502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190502 -410.09087 -410.09087 -270.75088 176.25763 -36.853661 -951.6566 -410.09087 0 1190600 -410.09507 -410.09507 10.384995 -1.4005504 26.064283 6.4912515 -410.09507 0 1190700 -410.09508 -410.09508 -0.07805867 1.3096889 -0.2156079 -1.328257 -410.09508 0 1190800 -410.09508 -410.09508 0.039589921 -0.51980277 0.2566232 0.38194933 -410.09508 0 1190900 -410.09508 -410.09508 -0.014068283 -0.49003475 -0.089388523 0.53721842 -410.09508 0 1191000 -410.09508 -410.09508 -0.014119678 -0.0068991217 -0.014460689 -0.020999224 -410.09508 0 1191100 -410.09508 -410.09508 0.0013434812 0.0014004822 0.0012271453 0.0014028161 -410.09508 0 1191200 -410.09508 -410.09508 -0.00018641223 -0.00024045464 -0.00016658886 -0.0001521932 -410.09508 0 1191300 -410.09508 -410.09508 -2.1922556e-07 -4.0176633e-07 1.2140692e-07 -3.7731728e-07 -410.09508 0 1191327 -410.09508 -410.09508 1.0360313e-08 1.6983669e-08 7.265627e-09 6.8316436e-09 -410.09508 0 Loop time of 0.629961 on 1 procs for 825 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 = -410.090868382 -410.095080142 -410.095080142 Force two-norm initial, final = 0.866435 2.05637e-11 Force max component initial, final = 0.81501 1.45384e-11 Final line search alpha, max atom move = 1 1.45384e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52562 | 0.52562 | 0.52562 | 0.0 | 83.44 Neigh | 0.023518 | 0.023518 | 0.023518 | 0.0 | 3.73 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 3.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.0591 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1191327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191327 -410.17056 -410.17056 -255.94514 199.2349 -27.798162 -939.27215 -410.17056 0 1191400 -410.17475 -410.17475 -14.657892 -4.1155397 -22.149948 -17.708189 -410.17475 0 1191500 -410.17481 -410.17481 5.3617625 4.188279 7.9888735 3.908135 -410.17481 0 1191600 -410.17482 -410.17482 0.0011124865 0.63173268 -0.43683816 -0.19155706 -410.17482 0 1191700 -410.17482 -410.17482 -0.0028932744 -0.0033111994 0.0016218581 -0.0069904819 -410.17482 0 1191800 -410.17482 -410.17482 -4.5850208e-06 1.6154277e-05 -5.9539936e-06 -2.3955345e-05 -410.17482 0 1191900 -410.17482 -410.17482 -8.919826e-08 -7.024203e-07 -4.5692526e-07 8.9175078e-07 -410.17482 0 1191970 -410.17482 -410.17482 1.3036601e-08 4.6753874e-08 -1.5940217e-08 8.2961478e-09 -410.17482 0 Loop time of 0.540508 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 = -410.170564244 -410.174816449 -410.174816449 Force two-norm initial, final = 0.860303 4.32911e-11 Force max component initial, final = 0.804207 4.0012e-11 Final line search alpha, max atom move = 1 4.0012e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43924 | 0.43924 | 0.43924 | 0.0 | 81.26 Neigh | 0.029868 | 0.029868 | 0.029868 | 0.0 | 5.53 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 3.50 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05172 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1191970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191970 -410.24705 -410.24705 -238.2375 187.69677 -22.549406 -879.85986 -410.24705 0 1192000 -410.25065 -410.25065 -95.716478 -157.84925 -4.3563396 -124.94385 -410.25065 0 1192100 -410.25088 -410.25088 -4.5148022 -1.3543612 -3.7473806 -8.4426646 -410.25088 0 1192200 -410.25088 -410.25088 -1.4270527 -3.5532962 -1.1819796 0.45411775 -410.25088 0 1192300 -410.25088 -410.25088 -0.035102615 0.18211827 -0.55936239 0.27193628 -410.25088 0 1192400 -410.25088 -410.25088 -0.010470571 -0.0048594172 0.0039597701 -0.030512066 -410.25088 0 1192500 -410.25088 -410.25088 -0.00031410653 0.0004866814 -0.0038394326 0.0024104316 -410.25088 0 1192595 -410.25088 -410.25088 -1.8115357e-05 1.1800507e-05 -7.8045727e-06 -5.8342006e-05 -410.25088 0 Loop time of 0.499238 on 1 procs for 625 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 = -410.247053248 -410.250884868 -410.250884868 Force two-norm initial, final = 0.80665 5.1507e-08 Force max component initial, final = 0.753169 4.99524e-08 Final line search alpha, max atom move = 1 4.99524e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40698 | 0.40698 | 0.40698 | 0.0 | 81.52 Neigh | 0.028215 | 0.028215 | 0.028215 | 0.0 | 5.65 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 3.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.04659 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1192595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192595 -410.31382 -410.31382 -217.14195 137.0718 -24.110773 -764.38688 -410.31382 0 1192600 -410.31583 -410.31583 -104.84629 -193.38266 242.58609 -363.74232 -410.31583 0 1192700 -410.31674 -410.31674 13.57911 15.704081 12.949235 12.084015 -410.31674 0 1192800 -410.31675 -410.31675 -1.6337734 -1.5931805 -2.3420636 -0.96607603 -410.31675 0 1192900 -410.31675 -410.31675 -0.72357771 -0.043203607 -0.12129003 -2.0062395 -410.31675 0 1193000 -410.31675 -410.31675 -0.0026141487 -0.0013495409 -0.0021068928 -0.0043860124 -410.31675 0 1193100 -410.31675 -410.31675 -0.00016193946 -0.0015099678 0.00053294167 0.00049120773 -410.31675 0 1193200 -410.31675 -410.31675 -4.3373001e-05 -8.0744704e-05 -4.1120553e-05 -8.2537466e-06 -410.31675 0 1193300 -410.31675 -410.31675 -7.462368e-08 1.05148e-07 -1.1209474e-07 -2.169243e-07 -410.31675 0 1193400 -410.31675 -410.31675 -3.3923546e-08 -3.0306595e-08 -9.5846513e-09 -6.1879391e-08 -410.31675 0 1193418 -410.31675 -410.31675 -1.0954309e-09 4.4478683e-09 -3.0375451e-09 -4.696616e-09 -410.31675 0 Loop time of 0.624058 on 1 procs for 823 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 = -410.313824027 -410.31674788 -410.31674788 Force two-norm initial, final = 0.696787 7.50886e-12 Force max component initial, final = 0.654187 4.0203e-12 Final line search alpha, max atom move = 1 4.0203e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51998 | 0.51998 | 0.51998 | 0.0 | 83.32 Neigh | 0.023446 | 0.023446 | 0.023446 | 0.0 | 3.76 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 3.30 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.12 Other | | 0.05914 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1193418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193418 -410.36413 -410.36413 -180.91999 59.351521 -25.603879 -576.5076 -410.36413 0 1193500 -410.36578 -410.36578 7.011625 -8.9425774 19.881988 10.095465 -410.36578 0 1193600 -410.36579 -410.36579 -0.58971041 -0.17081737 -0.15122485 -1.447089 -410.36579 0 1193700 -410.36579 -410.36579 -0.021988437 -0.052013792 -0.056031164 0.042079645 -410.36579 0 1193800 -410.36579 -410.36579 0.00055617005 -0.010006875 -0.015440267 0.027115652 -410.36579 0 1193900 -410.36579 -410.36579 4.2745644e-06 3.946896e-05 7.8272788e-05 -0.00010491805 -410.36579 0 1194000 -410.36579 -410.36579 -4.2935566e-09 2.3422249e-07 -2.3551724e-07 -1.1585921e-08 -410.36579 0 1194066 -410.36579 -410.36579 -3.4788703e-08 -2.5530256e-08 -6.0961804e-08 -1.787405e-08 -410.36579 0 Loop time of 0.529365 on 1 procs for 648 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 = -410.364131101 -410.365792998 -410.365792998 Force two-norm initial, final = 0.520595 5.86979e-11 Force max component initial, final = 0.493303 5.21563e-11 Final line search alpha, max atom move = 1 5.21563e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43599 | 0.43599 | 0.43599 | 0.0 | 82.36 Neigh | 0.02401 | 0.02401 | 0.02401 | 0.0 | 4.54 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.34 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05092 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 1194066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194066 -410.39186 -410.39186 -119.4723 -27.391334 -16.571567 -314.454 -410.39186 0 1194100 -410.39232 -410.39232 -9.3424176 4.7456858 -33.350008 0.57706987 -410.39232 0 1194200 -410.39236 -410.39236 2.8039645 -0.7781662 2.4965943 6.6934653 -410.39236 0 1194300 -410.39236 -410.39236 -0.086591481 0.30621348 -1.0131296 0.44714167 -410.39236 0 1194400 -410.39236 -410.39236 0.42730333 0.65864566 0.62392208 -0.0006577503 -410.39236 0 1194500 -410.39237 -410.39237 -0.046128574 0.054260675 -0.60326996 0.41062356 -410.39237 0 1194600 -410.39237 -410.39237 -6.7495514e-05 3.9429106e-05 -0.00078566564 0.00054374999 -410.39237 0 1194700 -410.39237 -410.39237 -5.816164e-05 -7.1089838e-05 1.6032723e-05 -0.00011942781 -410.39237 0 1194800 -410.39237 -410.39237 -1.0330607e-07 4.225612e-08 -6.2664871e-07 2.7447438e-07 -410.39237 0 1194900 -410.39237 -410.39237 -1.1430762e-07 -9.9274018e-08 -1.1797511e-07 -1.2567373e-07 -410.39237 0 1194914 -410.39237 -410.39237 -9.2787245e-09 3.1289636e-09 -1.2011675e-08 -1.8953462e-08 -410.39237 0 Loop time of 0.683242 on 1 procs for 848 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 = -410.39186063 -410.392365187 -410.392365187 Force two-norm initial, final = 0.283981 2.22436e-11 Force max component initial, final = 0.26903 1.62164e-11 Final line search alpha, max atom move = 1 1.62164e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56078 | 0.56078 | 0.56078 | 0.0 | 82.08 Neigh | 0.037798 | 0.037798 | 0.037798 | 0.0 | 5.53 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 3.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.11 Other | | 0.06204 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 1194914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194914 -410.39341 -410.39341 -37.909243 -111.08489 5.759853 -8.402689 -410.39341 0 1195000 -410.39345 -410.39345 -1.2189212 -0.98697907 -1.775485 -0.89429939 -410.39345 0 1195100 -410.39345 -410.39345 -0.93128012 -0.29945009 -0.97384575 -1.5205445 -410.39345 0 1195200 -410.39345 -410.39345 -0.40086541 -0.30907264 -0.85813838 -0.035385208 -410.39345 0 1195300 -410.39345 -410.39345 0.018355476 0.11752915 0.048837163 -0.11129989 -410.39345 0 1195400 -410.39345 -410.39345 1.2102573e-06 1.0348318e-06 9.5356543e-06 -6.9397142e-06 -410.39345 0 1195500 -410.39345 -410.39345 -3.3523951e-07 -3.3329879e-08 -7.2053783e-08 -9.0033488e-07 -410.39345 0 1195600 -410.39345 -410.39345 1.1734691e-08 1.1562986e-09 8.932005e-09 2.5115768e-08 -410.39345 0 1195619 -410.39345 -410.39345 7.4526367e-08 4.968316e-08 8.9188109e-08 8.470783e-08 -410.39345 0 Loop time of 0.530955 on 1 procs for 705 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 = -410.393411443 -410.39345311 -410.39345311 Force two-norm initial, final = 0.0985511 1.13899e-10 Force max component initial, final = 0.0950293 7.62929e-11 Final line search alpha, max atom move = 1 7.62929e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 86.25 Neigh | 0.003284 | 0.003284 | 0.003284 | 0.0 | 0.62 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 3.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05207 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1195619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195619 -410.36948 -410.36948 46.690655 -183.94623 37.014291 287.00391 -410.36948 0 1195700 -410.36994 -410.36994 -12.087955 -18.925949 -2.0223903 -15.315525 -410.36994 0 1195800 -410.36995 -410.36995 -1.4095396 -2.4843209 -1.6435846 -0.10071336 -410.36995 0 1195900 -410.36995 -410.36995 -0.6790171 -0.90114554 -0.94328358 -0.19262217 -410.36995 0 1196000 -410.36995 -410.36995 -0.081497652 0.22069444 -0.48220546 0.017018064 -410.36995 0 1196100 -410.36995 -410.36995 0.05201743 0.051331116 0.05036334 0.054357835 -410.36995 0 1196185 -410.36995 -410.36995 0.005645065 0.0064000278 0.005443448 0.0050917191 -410.36995 0 Loop time of 0.466911 on 1 procs for 566 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 = -410.369479441 -410.369948308 -410.369948308 Force two-norm initial, final = 0.306142 1.16218e-05 Force max component initial, final = 0.245515 5.47599e-06 Final line search alpha, max atom move = 1 5.47599e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38093 | 0.38093 | 0.38093 | 0.0 | 81.58 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 5.24 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04432 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1196185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196185 -410.32487 -410.32487 116.44057 -240.24773 69.854862 519.71456 -410.32487 0 1196200 -410.3261 -410.3261 -66.908986 -87.931527 -90.026944 -22.768487 -410.3261 0 1196300 -410.32627 -410.32627 1.553413 0.71464056 2.2482391 1.6973592 -410.32627 0 1196400 -410.32627 -410.32627 -0.39598822 -0.65731861 -0.22047891 -0.31016714 -410.32627 0 1196500 -410.32627 -410.32627 -0.015361948 0.098599012 -0.10939515 -0.035289702 -410.32627 0 1196600 -410.32627 -410.32627 7.4546448e-05 0.005563255 -0.0052420083 -9.7607344e-05 -410.32627 0 1196625 -410.32627 -410.32627 -2.0676552e-05 0.0010220226 0.0010019466 -0.0020859988 -410.32627 0 Loop time of 0.377498 on 1 procs for 440 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 = -410.324874974 -410.326271347 -410.326271347 Force two-norm initial, final = 0.517156 2.20767e-06 Force max component initial, final = 0.444603 1.78422e-06 Final line search alpha, max atom move = 1 1.78422e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29976 | 0.29976 | 0.29976 | 0.0 | 79.41 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 7.64 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.43 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.12 Other | | 0.03539 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 63 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 : 1196625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196625 -410.26648 -410.26648 164.0401 -274.5896 96.585637 670.12425 -410.26648 0 1196700 -410.2687 -410.2687 -11.883327 -37.629768 -0.91727969 2.8970674 -410.2687 0 1196800 -410.26874 -410.26874 0.50777298 -1.1976615 2.2384674 0.48251299 -410.26874 0 1196900 -410.26874 -410.26874 1.0430194 0.87013249 0.40702608 1.8518995 -410.26874 0 1197000 -410.26874 -410.26874 0.0085328936 0.0047742512 0.015461671 0.0053627586 -410.26874 0 1197100 -410.26874 -410.26874 0.0027366653 0.0027510268 0.0037731495 0.0016858196 -410.26874 0 1197200 -410.26874 -410.26874 4.1842556e-05 4.6068781e-05 3.8079654e-05 4.1379232e-05 -410.26874 0 1197300 -410.26874 -410.26874 9.9748203e-07 1.2377731e-06 8.0468059e-07 9.499924e-07 -410.26874 0 1197400 -410.26874 -410.26874 4.126009e-10 -3.5490933e-08 6.7331277e-09 2.9995608e-08 -410.26874 0 1197465 -410.26874 -410.26874 -2.387956e-09 -5.4738877e-09 -2.9556105e-09 1.2656302e-09 -410.26874 0 Loop time of 0.752519 on 1 procs for 840 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 = -410.266475496 -410.268737507 -410.268737507 Force two-norm initial, final = 0.656573 6.99859e-12 Force max component initial, final = 0.573326 4.68502e-12 Final line search alpha, max atom move = 1 4.68502e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63543 | 0.63543 | 0.63543 | 0.0 | 84.44 Neigh | 0.030662 | 0.030662 | 0.030662 | 0.0 | 4.07 Comm | 0.022382 | 0.022382 | 0.022382 | 0.0 | 2.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.10 Other | | 0.0631 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1197465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197465 -410.20129 -410.20129 195.01961 -279.77268 112.53959 752.29192 -410.20129 0 1197500 -410.20395 -410.20395 -13.716563 -22.416869 -72.759715 54.026897 -410.20395 0 1197600 -410.20406 -410.20406 0.15300208 0.69638904 -0.2501761 0.0127933 -410.20406 0 1197700 -410.20406 -410.20406 0.51125512 0.054280805 0.6968628 0.78262176 -410.20406 0 1197800 -410.20406 -410.20406 0.62620525 0.88786484 0.99428174 -0.0035308189 -410.20406 0 1197900 -410.20406 -410.20406 -0.28260723 -0.2721643 -0.29045024 -0.28520716 -410.20406 0 1198000 -410.20406 -410.20406 -0.02704486 -0.017339381 -0.030067245 -0.033727955 -410.20406 0 1198100 -410.20406 -410.20406 -0.025322463 -0.024981903 -0.039654826 -0.01133066 -410.20406 0 1198200 -410.20406 -410.20406 0.00032429524 0.010946655 0.0074963771 -0.017470146 -410.20406 0 1198300 -410.20406 -410.20406 1.2700208e-06 -3.0555584e-06 -7.8678665e-06 1.4733487e-05 -410.20406 0 1198400 -410.20406 -410.20406 -2.1287206e-09 2.7607197e-08 -3.7819354e-08 3.8259954e-09 -410.20406 0 1198415 -410.20406 -410.20406 4.8854971e-08 5.1989808e-08 1.097485e-07 -1.5173395e-08 -410.20406 0 Loop time of 0.755345 on 1 procs for 950 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 = -410.20129259 -410.204058351 -410.204058351 Force two-norm initial, final = 0.728885 1.074e-10 Force max component initial, final = 0.643704 9.39138e-11 Final line search alpha, max atom move = 1 9.39138e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6217 | 0.6217 | 0.6217 | 0.0 | 82.31 Neigh | 0.030017 | 0.030017 | 0.030017 | 0.0 | 3.97 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.12 Other | | 0.07818 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 72 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 : 1198415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198415 -410.13564 -410.13564 215.32406 -252.83222 116.59165 782.21275 -410.13564 0 1198500 -410.13849 -410.13849 5.9877497 7.8300659 10.166544 -0.03336103 -410.13849 0 1198600 -410.1385 -410.1385 -0.092313929 -0.30933851 -0.42851467 0.4609114 -410.1385 0 1198700 -410.1385 -410.1385 -0.034560187 -0.16944092 0.147714 -0.08195364 -410.1385 0 1198800 -410.1385 -410.1385 -1.8560795e-05 -0.0017570393 0.00078978336 0.0009115735 -410.1385 0 1198900 -410.1385 -410.1385 1.5703271e-06 3.147566e-06 3.0287907e-06 -1.4653754e-06 -410.1385 0 1199000 -410.1385 -410.1385 -4.0531277e-09 -8.8991564e-09 7.4586798e-10 -4.0060946e-09 -410.1385 0 1199008 -410.1385 -410.1385 -1.0460154e-08 5.8403153e-10 -1.160574e-08 -2.0358755e-08 -410.1385 0 Loop time of 0.464396 on 1 procs for 593 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 = -410.135641037 -410.138498591 -410.138498591 Force two-norm initial, final = 0.746169 2.08271e-11 Force max component initial, final = 0.669407 1.74199e-11 Final line search alpha, max atom move = 1 1.74199e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38342 | 0.38342 | 0.38342 | 0.0 | 82.56 Neigh | 0.021124 | 0.021124 | 0.021124 | 0.0 | 4.55 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 3.32 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04375 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 52 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 : 1199008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199008 -410.07473 -410.07473 228.65563 -190.62264 112.10983 764.47971 -410.07473 0 1199100 -410.07733 -410.07733 4.884369 5.1123272 -1.8960971 11.436877 -410.07733 0 1199200 -410.07733 -410.07733 -0.023163065 -0.3267162 -0.31744459 0.57467159 -410.07733 0 1199300 -410.07733 -410.07733 0.22432307 0.92633276 0.33860803 -0.59197158 -410.07733 0 1199400 -410.07733 -410.07733 -0.001539111 -0.0076323146 -0.002792393 0.0058073746 -410.07733 0 1199500 -410.07733 -410.07733 -0.00081436115 -0.00041163446 -0.001017151 -0.001014298 -410.07733 0 1199600 -410.07733 -410.07733 -8.214829e-08 -1.5168965e-07 -4.0859544e-08 -5.3895679e-08 -410.07733 0 1199642 -410.07733 -410.07733 1.1648354e-09 -6.7004259e-08 -7.598079e-08 1.4647956e-07 -410.07733 0 Loop time of 0.522889 on 1 procs for 634 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 = -410.074731253 -410.077328998 -410.077328998 Force two-norm initial, final = 0.714412 2.75603e-10 Force max component initial, final = 0.654343 1.25361e-10 Final line search alpha, max atom move = 1 1.25361e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42984 | 0.42984 | 0.42984 | 0.0 | 82.20 Neigh | 0.023974 | 0.023974 | 0.023974 | 0.0 | 4.58 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 3.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.05074 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1199642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199642 -410.02233 -410.02233 232.35597 -104.84312 101.90476 700.00627 -410.02233 0 1199700 -410.02437 -410.02437 8.6657114 16.82754 15.385554 -6.2159597 -410.02437 0 1199800 -410.02442 -410.02442 0.39942437 0.22991928 0.70115122 0.2672026 -410.02442 0 1199900 -410.02442 -410.02442 0.13174642 -0.033266849 0.4084818 0.020024305 -410.02442 0 1200000 -410.02442 -410.02442 -0.050392813 -0.28448317 -0.52778798 0.66109271 -410.02442 0 1200100 -410.02442 -410.02442 0.004859106 0.010828601 0.0040416694 -0.00029295228 -410.02442 0 1200200 -410.02442 -410.02442 -1.6756099e-05 0.0018843193 -0.0014946519 -0.00043993567 -410.02442 0 1200300 -410.02442 -410.02442 -2.4446295e-05 -3.4181962e-06 -4.9408875e-05 -2.0511815e-05 -410.02442 0 1200400 -410.02442 -410.02442 -2.9010605e-07 -3.5594935e-07 -2.969312e-07 -2.1743762e-07 -410.02442 0 1200445 -410.02442 -410.02442 -1.1779544e-08 -1.0318113e-08 -1.7578293e-08 -7.4422265e-09 -410.02442 0 Loop time of 0.626987 on 1 procs for 803 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 = -410.022332499 -410.024421605 -410.024421605 Force two-norm initial, final = 0.641278 2.12284e-11 Force max component initial, final = 0.59927 1.50513e-11 Final line search alpha, max atom move = 1 1.50513e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51992 | 0.51992 | 0.51992 | 0.0 | 82.92 Neigh | 0.025564 | 0.025564 | 0.025564 | 0.0 | 4.08 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 3.32 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.13 Other | | 0.05975 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 68 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 : 1200445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200445 -409.98067 -409.98067 214.57601 -33.124953 84.980966 591.872 -409.98067 0 1200500 -409.98209 -409.98209 -23.053743 -27.399306 4.2431542 -46.005078 -409.98209 0 1200600 -409.98212 -409.98212 10.900535 3.8784623 24.388966 4.4341777 -409.98212 0 1200700 -409.98212 -409.98212 -0.051278444 -0.066899851 -0.050347548 -0.036587933 -409.98212 0 1200800 -409.98212 -409.98212 -0.078743804 -0.078954607 -0.076463596 -0.080813208 -409.98212 0 1200900 -409.98212 -409.98212 0.00036093026 0.00044951545 0.00042008677 0.00021318855 -409.98212 0 1201000 -409.98212 -409.98212 1.1141766e-07 -1.0562521e-06 2.3905095e-07 1.1514541e-06 -409.98212 0 1201100 -409.98212 -409.98212 -5.5916131e-08 6.9986668e-09 -1.0452612e-07 -7.0220941e-08 -409.98212 0 1201106 -409.98212 -409.98212 -2.409345e-08 -6.8402231e-08 1.5483773e-08 -1.9361893e-08 -409.98212 0 Loop time of 0.514507 on 1 procs for 661 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 = -409.980672242 -409.982117561 -409.982117561 Force two-norm initial, final = 0.536134 6.25966e-11 Force max component initial, final = 0.506795 5.85832e-11 Final line search alpha, max atom move = 1 5.85832e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43108 | 0.43108 | 0.43108 | 0.0 | 83.79 Neigh | 0.016062 | 0.016062 | 0.016062 | 0.0 | 3.12 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.30 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.13 Other | | 0.04963 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1201106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201106 -409.95071 -409.95071 168.84854 -6.0894551 61.06698 451.5681 -409.95071 0 1201200 -409.95151 -409.95151 3.608014 8.464767 3.3171223 -0.95784732 -409.95151 0 1201300 -409.95152 -409.95152 0.8540208 0.62258713 -0.22303601 2.1625113 -409.95152 0 1201400 -409.95152 -409.95152 0.58187636 -0.26260378 0.87636198 1.1318709 -409.95152 0 1201500 -409.95152 -409.95152 -0.020531244 -0.013691347 -0.02186879 -0.026033595 -409.95152 0 1201600 -409.95152 -409.95152 -8.9638392e-06 -1.1068198e-05 2.3954635e-05 -3.9777955e-05 -409.95152 0 1201700 -409.95152 -409.95152 -3.5687033e-07 -5.0008007e-07 -3.3129737e-07 -2.3923354e-07 -409.95152 0 1201705 -409.95152 -409.95152 6.6368839e-07 6.284792e-08 -8.4728774e-07 2.775505e-06 -409.95152 0 Loop time of 0.473293 on 1 procs for 599 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 = -409.950710197 -409.95151566 -409.95151566 Force two-norm initial, final = 0.406686 2.50854e-09 Force max component initial, final = 0.386728 2.3769e-09 Final line search alpha, max atom move = 1 2.3769e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38923 | 0.38923 | 0.38923 | 0.0 | 82.24 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 4.74 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.36 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.12 Other | | 0.04506 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1201705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201705 -409.93278 -409.93278 109.61085 -4.5554421 35.42026 297.96774 -409.93278 0 1201800 -409.9331 -409.9331 -0.5055433 0.63817821 -0.91781267 -1.2369954 -409.9331 0 1201900 -409.9331 -409.9331 -0.72688559 -1.4829961 -0.35358276 -0.34407794 -409.9331 0 1202000 -409.9331 -409.9331 0.25552513 0.35980625 0.20676338 0.20000576 -409.9331 0 1202100 -409.9331 -409.9331 -0.0011658384 0.008311369 -0.0013324042 -0.01047648 -409.9331 0 1202200 -409.9331 -409.9331 -3.35264e-05 -0.00027183102 0.00013411622 3.7135601e-05 -409.9331 0 1202300 -409.9331 -409.9331 -4.7177762e-09 -1.3974796e-08 -5.8630865e-09 5.6845536e-09 -409.9331 0 1202316 -409.9331 -409.9331 -2.1982361e-07 1.662092e-07 -5.0458703e-07 -3.2109299e-07 -409.9331 0 Loop time of 0.471488 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 = -409.932782951 -409.933100801 -409.933100801 Force two-norm initial, final = 0.266077 5.5919e-10 Force max component initial, final = 0.255219 4.3224e-10 Final line search alpha, max atom move = 1 4.3224e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39683 | 0.39683 | 0.39683 | 0.0 | 84.16 Neigh | 0.012145 | 0.012145 | 0.012145 | 0.0 | 2.58 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 3.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.13 Other | | 0.04626 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 28 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 : 1202316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202316 -409.92714 -409.92714 57.817611 13.739537 13.977953 145.73534 -409.92714 0 1202400 -409.92719 -409.92719 -0.24910642 -0.26464141 -0.38074631 -0.10193156 -409.92719 0 1202500 -409.9272 -409.9272 -0.38328375 -0.41917169 -0.15076365 -0.57991592 -409.9272 0 1202600 -409.9272 -409.9272 -0.10079783 -0.37957055 0.040975147 0.036201923 -409.9272 0 1202700 -409.9272 -409.9272 -0.0012639364 -0.00055817753 -0.00019454886 -0.0030390828 -409.9272 0 1202800 -409.9272 -409.9272 -2.8943336e-05 -3.0967599e-05 -4.2132603e-05 -1.3729806e-05 -409.9272 0 1202900 -409.9272 -409.9272 -3.2375318e-08 -5.1980796e-08 1.3486476e-08 -5.8631633e-08 -409.9272 0 1202935 -409.9272 -409.9272 -3.9207115e-09 -1.4102709e-09 -4.1607395e-10 -9.9357895e-09 -409.9272 0 Loop time of 0.483748 on 1 procs for 619 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 = -409.927136192 -409.927195099 -409.927195099 Force two-norm initial, final = 0.128579 8.90743e-12 Force max component initial, final = 0.124839 8.511e-12 Final line search alpha, max atom move = 1 8.511e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 85.21 Neigh | 0.0065756 | 0.0065756 | 0.0065756 | 0.0 | 1.36 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.25 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.13 Other | | 0.04851 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1202935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202935 -409.93375 -409.93375 9.4640699 40.930649 -4.8104244 -7.7280149 -409.93375 0 1203000 -409.93378 -409.93378 0.60561676 1.9178122 -0.70942526 0.60846335 -409.93378 0 1203100 -409.93378 -409.93378 0.30454302 0.25110494 0.74046128 -0.077937148 -409.93378 0 1203200 -409.93378 -409.93378 0.1494841 0.24681324 -0.035452777 0.23709184 -409.93378 0 1203300 -409.93378 -409.93378 0.010286219 0.011863571 0.012878672 0.0061164138 -409.93378 0 1203400 -409.93378 -409.93378 1.7320843e-05 2.8000669e-06 3.9857361e-06 4.5176725e-05 -409.93378 0 1203500 -409.93378 -409.93378 1.3182742e-08 8.0869642e-08 -8.1957076e-08 4.0635661e-08 -409.93378 0 1203555 -409.93378 -409.93378 -8.7460688e-09 -3.2172059e-08 -7.300858e-10 6.6639384e-09 -409.93378 0 Loop time of 0.462745 on 1 procs for 620 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 = -409.933747974 -409.933777389 -409.933777389 Force two-norm initial, final = 0.0444574 2.96416e-11 Force max component initial, final = 0.0350633 2.75598e-11 Final line search alpha, max atom move = 1 2.75598e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39809 | 0.39809 | 0.39809 | 0.0 | 86.03 Neigh | 0.003202 | 0.003202 | 0.003202 | 0.0 | 0.69 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.20 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.046 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1203555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203555 -409.95211 -409.95211 -53.543349 39.289712 -26.658221 -173.26154 -409.95211 0 1203600 -409.95235 -409.95235 7.1808009 -2.6749522 12.466757 11.750597 -409.95235 0 1203700 -409.95236 -409.95236 -0.11371896 -0.23510235 -0.28728194 0.1812274 -409.95236 0 1203800 -409.95236 -409.95236 0.076847137 0.41770349 0.033549695 -0.22071177 -409.95236 0 1203900 -409.95236 -409.95236 0.26566528 0.23724804 0.34574436 0.21400344 -409.95236 0 1204000 -409.95236 -409.95236 -0.000370814 0.0021263927 0.0012184587 -0.0044572934 -409.95236 0 1204100 -409.95236 -409.95236 -1.3751169e-05 3.1034315e-05 -2.411962e-05 -4.8168203e-05 -409.95236 0 1204200 -409.95236 -409.95236 -1.6966465e-08 5.0500436e-06 7.8153404e-06 -1.2916283e-05 -409.95236 0 1204300 -409.95236 -409.95236 4.2454692e-07 5.7650318e-07 6.9914291e-07 -2.0053276e-09 -409.95236 0 1204400 -409.95236 -409.95236 3.6779919e-09 3.557371e-09 6.654451e-09 8.221537e-10 -409.95236 0 1204474 -409.95236 -409.95236 -6.2341464e-09 -8.086527e-09 -9.3932488e-09 -1.2226635e-09 -409.95236 0 Loop time of 0.7357 on 1 procs for 919 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 = -409.952114519 -409.952356934 -409.952356934 Force two-norm initial, final = 0.168384 1.08079e-11 Force max component initial, final = 0.148425 8.0464e-12 Final line search alpha, max atom move = 1 8.0464e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62817 | 0.62817 | 0.62817 | 0.0 | 85.38 Neigh | 0.0087667 | 0.0087667 | 0.0087667 | 0.0 | 1.19 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 3.22 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.13 Other | | 0.07395 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1204474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204474 -409.98173 -409.98173 -123.21678 25.541563 -50.640678 -344.55124 -409.98173 0 1204500 -409.98239 -409.98239 12.577917 9.0175003 -11.244685 39.960935 -409.98239 0 1204600 -409.98243 -409.98243 -2.050411 -3.8861422 0.83307448 -3.0981654 -409.98243 0 1204700 -409.98243 -409.98243 -1.8314715 -0.73208578 -3.9450941 -0.81723454 -409.98243 0 1204800 -409.98243 -409.98243 -0.62183966 -0.41263863 -1.2731756 -0.17970472 -409.98243 0 1204900 -409.98243 -409.98243 -0.021274719 0.016115703 0.098484062 -0.17842392 -409.98243 0 1205000 -409.98243 -409.98243 -0.082953776 -0.099131173 -0.13022022 -0.019509936 -409.98243 0 1205100 -409.98243 -409.98243 0.0055861306 -0.0061452612 0.027034897 -0.0041312442 -409.98243 0 1205200 -409.98243 -409.98243 0.010843821 0.01335111 0.011339622 0.0078407303 -409.98243 0 1205300 -409.98243 -409.98243 2.4837541e-07 -1.986721e-06 1.5254865e-06 1.2063608e-06 -409.98243 0 1205400 -409.98243 -409.98243 1.0179108e-08 1.8719444e-08 1.162466e-08 1.9322153e-10 -409.98243 0 1205444 -409.98243 -409.98243 7.1020587e-10 -4.2968407e-09 2.0578487e-08 -1.4151029e-08 -409.98243 0 Loop time of 0.76163 on 1 procs for 970 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 = -409.981727019 -409.982434583 -409.982434583 Force two-norm initial, final = 0.319008 2.66781e-11 Force max component initial, final = 0.295145 1.76257e-11 Final line search alpha, max atom move = 1 1.76257e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62667 | 0.62667 | 0.62667 | 0.0 | 82.28 Neigh | 0.034858 | 0.034858 | 0.034858 | 0.0 | 4.58 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 3.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.13 Other | | 0.07384 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1205444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205444 -410.02228 -410.02228 -174.78664 46.324419 -70.302997 -500.38135 -410.02228 0 1205500 -410.0236 -410.0236 31.226998 48.158726 33.188405 12.333864 -410.0236 0 1205600 -410.02362 -410.02362 1.0081338 1.9171202 2.4068776 -1.2995962 -410.02362 0 1205700 -410.02362 -410.02362 -1.9484604 -3.0554506 -1.3748201 -1.4151106 -410.02362 0 1205800 -410.02362 -410.02362 0.13617985 0.14697719 0.80250893 -0.54094656 -410.02362 0 1205900 -410.02362 -410.02362 0.027569192 0.021847237 0.04589184 0.014968499 -410.02362 0 1205930 -410.02362 -410.02362 0.0015519036 0.001368907 0.0014067428 0.0018800609 -410.02362 0 Loop time of 0.363487 on 1 procs for 486 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 = -410.022278716 -410.023618136 -410.023618136 Force two-norm initial, final = 0.459123 2.85758e-06 Force max component initial, final = 0.428581 1.61037e-06 Final line search alpha, max atom move = 1 1.61037e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29754 | 0.29754 | 0.29754 | 0.0 | 81.86 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 5.29 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 3.39 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03385 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1205930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205930 -410.07301 -410.07301 -199.81615 105.68721 -82.616291 -622.51937 -410.07301 0 1206000 -410.07495 -410.07495 8.4723406 -4.1604273 25.158939 4.41851 -410.07495 0 1206100 -410.07499 -410.07499 2.5391222 0.8763823 1.958952 4.7820323 -410.07499 0 1206200 -410.075 -410.075 0.38942701 0.54333611 -0.47482045 1.0997654 -410.075 0 1206300 -410.075 -410.075 0.13480977 0.14464289 0.16920467 0.090581757 -410.075 0 1206400 -410.075 -410.075 1.4725456e-06 -3.7085439e-05 4.175037e-05 -2.472941e-07 -410.075 0 1206500 -410.075 -410.075 3.1971135e-08 1.7663176e-07 -1.3832964e-07 5.7611286e-08 -410.075 0 1206552 -410.075 -410.075 -6.6663295e-09 -1.0017289e-08 -4.1451675e-09 -5.836532e-09 -410.075 0 Loop time of 0.539786 on 1 procs for 622 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 = -410.073009297 -410.074995498 -410.074995498 Force two-norm initial, final = 0.573363 1.51323e-11 Force max component initial, final = 0.533108 8.57605e-12 Final line search alpha, max atom move = 1 8.57605e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41371 | 0.41371 | 0.41371 | 0.0 | 76.64 Neigh | 0.056418 | 0.056418 | 0.056418 | 0.0 | 10.45 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 3.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04939 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 136 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 : 1206552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206552 -410.13193 -410.13193 -207.83915 169.23729 -90.196404 -702.55834 -410.13193 0 1206600 -410.13435 -410.13435 -11.957091 -9.0338145 -14.973287 -11.864172 -410.13435 0 1206700 -410.13444 -410.13444 0.78452459 0.67297466 0.72955316 0.95104595 -410.13444 0 1206800 -410.13444 -410.13444 0.30575653 -0.27516101 0.91302899 0.27940161 -410.13444 0 1206900 -410.13444 -410.13444 0.10800744 0.079451418 0.2564955 -0.011924595 -410.13444 0 1207000 -410.13444 -410.13444 0.0071061734 0.0087364851 0.0099062289 0.0026758062 -410.13444 0 1207100 -410.13444 -410.13444 0.0034923323 0.00042303223 0.0040766152 0.0059773495 -410.13444 0 1207200 -410.13444 -410.13444 6.2893362e-06 4.5066244e-06 -1.6553522e-05 3.0914907e-05 -410.13444 0 1207300 -410.13444 -410.13444 7.6776225e-06 1.0193311e-05 -4.6475504e-06 1.7487107e-05 -410.13444 0 1207400 -410.13444 -410.13444 -8.8299931e-10 1.0043103e-09 6.7493021e-09 -1.040261e-08 -410.13444 0 1207411 -410.13444 -410.13444 9.2241454e-10 -8.178715e-10 -1.9667142e-09 5.5518294e-09 -410.13444 0 Loop time of 0.666892 on 1 procs for 859 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 = -410.131932969 -410.134440444 -410.134440444 Force two-norm initial, final = 0.653924 5.73739e-12 Force max component initial, final = 0.601541 4.75421e-12 Final line search alpha, max atom move = 1 4.75421e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55747 | 0.55747 | 0.55747 | 0.0 | 83.59 Neigh | 0.020634 | 0.020634 | 0.020634 | 0.0 | 3.09 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 3.32 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.15 Other | | 0.06547 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 1207411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207411 -410.19554 -410.19554 -208.04733 210.60887 -95.697731 -739.05312 -410.19554 0 1207500 -410.19832 -410.19832 7.4337889 3.6239114 10.572795 8.1046603 -410.19832 0 1207600 -410.19833 -410.19833 -0.52111855 0.96011633 -2.5044838 -0.018988166 -410.19833 0 1207700 -410.19833 -410.19833 -0.0038382809 -0.010743062 0.0038998372 -0.0046716184 -410.19833 0 1207800 -410.19833 -410.19833 0.00049070439 -0.0008357522 0.0019503183 0.00035754708 -410.19833 0 1207900 -410.19833 -410.19833 -4.7852877e-08 -1.671814e-07 -4.1160242e-08 6.4783007e-08 -410.19833 0 1207951 -410.19833 -410.19833 -8.3874281e-10 -6.9788714e-09 -1.8477282e-08 2.2939925e-08 -410.19833 0 Loop time of 0.423073 on 1 procs for 540 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 = -410.195541263 -410.198325592 -410.198325592 Force two-norm initial, final = 0.69425 2.72772e-11 Force max component initial, final = 0.632669 1.96411e-11 Final line search alpha, max atom move = 1 1.96411e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3444 | 0.3444 | 0.3444 | 0.0 | 81.41 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 5.46 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 3.45 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.04033 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1207951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207951 -410.25888 -410.25888 -197.29155 231.27363 -96.64449 -726.50379 -410.25888 0 1208000 -410.26149 -410.26149 42.286807 6.6221251 88.061989 32.176307 -410.26149 0 1208100 -410.26157 -410.26157 10.562409 1.819317 7.1947075 22.673203 -410.26157 0 1208200 -410.26157 -410.26157 -0.043715614 -0.0061623158 -0.19758803 0.072603502 -410.26157 0 1208300 -410.26157 -410.26157 -0.0016635717 -0.0037794114 -0.0015382967 0.0003269931 -410.26157 0 1208397 -410.26157 -410.26157 -4.1891486e-08 -4.8011742e-08 -3.3029067e-08 -4.463365e-08 -410.26157 0 Loop time of 0.35367 on 1 procs for 446 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258879482 -410.261567021 -410.261567021 Force two-norm initial, final = 0.687738 9.74156e-11 Force max component initial, final = 0.62181 4.10758e-11 Final line search alpha, max atom move = 1 4.10758e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28296 | 0.28296 | 0.28296 | 0.0 | 80.01 Neigh | 0.024727 | 0.024727 | 0.024727 | 0.0 | 6.99 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03328 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 58 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 : 1208397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208397 -410.31566 -410.31566 -168.57179 234.20667 -89.322676 -650.59936 -410.31566 0 1208400 -410.31606 -410.31606 150.2924 -430.07417 491.72052 389.23086 -410.31606 0 1208500 -410.31778 -410.31778 3.7081178 4.7777174 -0.099380665 6.4460168 -410.31778 0 1208600 -410.31779 -410.31779 -0.036797259 0.63960551 0.63009018 -1.3800875 -410.31779 0 1208700 -410.31779 -410.31779 1.8831547 1.0752264 1.8534643 2.7207734 -410.31779 0 1208800 -410.31779 -410.31779 0.006107789 0.010349683 0.0072823603 0.0006913239 -410.31779 0 1208900 -410.31779 -410.31779 0.00043788906 0.0071253823 0.00061549856 -0.0064272137 -410.31779 0 1209000 -410.31779 -410.31779 1.494814e-06 -1.3804209e-06 9.1650787e-06 -3.3002156e-06 -410.31779 0 1209100 -410.31779 -410.31779 2.3815786e-07 -7.5010574e-07 6.1294267e-08 1.403285e-06 -410.31779 0 1209150 -410.31779 -410.31779 -1.413928e-07 5.524491e-07 5.1098677e-07 -1.4876143e-06 -410.31779 0 Loop time of 0.699624 on 1 procs for 753 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 = -410.315657777 -410.317785857 -410.317785857 Force two-norm initial, final = 0.622241 1.43386e-09 Force max component initial, final = 0.556748 1.27326e-09 Final line search alpha, max atom move = 1 1.27326e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57357 | 0.57357 | 0.57357 | 0.0 | 81.98 Neigh | 0.030492 | 0.030492 | 0.030492 | 0.0 | 4.36 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 2.96 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.11 Other | | 0.074 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 1209150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209150 -410.35862 -410.35862 -117.77141 215.45591 -73.641389 -495.12877 -410.35862 0 1209200 -410.35978 -410.35978 -13.190651 -9.8267567 -20.564044 -9.1811528 -410.35978 0 1209300 -410.35982 -410.35982 1.7946359 3.2310507 2.0784321 0.074424864 -410.35982 0 1209400 -410.35982 -410.35982 -1.591274 -2.9364476 -0.27728021 -1.5600942 -410.35982 0 1209500 -410.35983 -410.35983 0.23586308 0.64173178 0.39784598 -0.33198851 -410.35983 0 1209600 -410.35983 -410.35983 0.002492724 -0.0078919517 0.00070152753 0.014668596 -410.35983 0 1209700 -410.35983 -410.35983 0.00065562796 0.00083679389 0.00052647941 0.00060361057 -410.35983 0 1209715 -410.35983 -410.35983 -0.00023053327 -0.00025482813 -6.1944687e-05 -0.000374827 -410.35983 0 Loop time of 0.50415 on 1 procs for 565 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 = -410.358620398 -410.359825135 -410.359825135 Force two-norm initial, final = 0.484344 4.9021e-07 Force max component initial, final = 0.423643 3.20763e-07 Final line search alpha, max atom move = 1 3.20763e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 75.63 Neigh | 0.061983 | 0.061983 | 0.061983 | 0.0 | 12.29 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.11 Other | | 0.04425 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1209715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209715 -410.38077 -410.38077 -47.151542 170.19672 -53.298797 -258.35255 -410.38077 0 1209800 -410.38109 -410.38109 1.8464896 0.80731103 1.3670457 3.365112 -410.38109 0 1209900 -410.38109 -410.38109 2.2632456 4.4827465 0.049546443 2.257444 -410.38109 0 1210000 -410.3811 -410.3811 1.2039082 0.2047624 1.7120687 1.6948937 -410.3811 0 1210100 -410.3811 -410.3811 -1.6613273 -1.3307885 -2.7364347 -0.9167586 -410.3811 0 1210200 -410.3811 -410.3811 -0.16133995 0.037606943 -0.49678844 -0.024838337 -410.3811 0 1210300 -410.3811 -410.3811 -0.075201018 -0.21719495 0.099641276 -0.10804938 -410.3811 0 1210400 -410.3811 -410.3811 -0.015455231 0.0053766848 -0.065732364 0.013989987 -410.3811 0 1210500 -410.3811 -410.3811 -0.00049617774 0.0023287403 -0.0062712773 0.0024540038 -410.3811 0 1210600 -410.3811 -410.3811 -1.5526757e-07 7.607682e-07 8.788014e-08 -1.3144511e-06 -410.3811 0 1210700 -410.3811 -410.3811 -1.2423611e-08 -1.0160451e-08 -2.4167985e-08 -2.9423974e-09 -410.3811 0 1210715 -410.3811 -410.3811 3.8187156e-08 2.7148954e-08 4.550747e-08 4.1905044e-08 -410.3811 0 Loop time of 1.05268 on 1 procs for 1000 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 = -410.380768969 -410.381096416 -410.381096416 Force two-norm initial, final = 0.276551 5.8873e-11 Force max component initial, final = 0.22103 3.89341e-11 Final line search alpha, max atom move = 1 3.89341e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87807 | 0.87807 | 0.87807 | 0.0 | 83.41 Neigh | 0.0092633 | 0.0092633 | 0.0092633 | 0.0 | 0.88 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 3.65 Output | 0.012424 | 0.012424 | 0.012424 | 0.0 | 1.18 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.1135 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1210715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210715 -410.37748 -410.37748 33.996771 98.822075 -33.314809 36.483048 -410.37748 0 1210800 -410.37754 -410.37754 1.8800423 1.4103912 2.8694674 1.3602681 -410.37754 0 1210900 -410.37754 -410.37754 0.99989062 0.51528079 0.5323496 1.9520415 -410.37754 0 1211000 -410.37754 -410.37754 0.51725814 0.75945621 0.7044757 0.087842514 -410.37754 0 1211100 -410.37754 -410.37754 -0.33797816 0.20510631 -0.54315793 -0.67588285 -410.37754 0 1211200 -410.37754 -410.37754 0.014288136 0.013540592 0.011359221 0.017964596 -410.37754 0 1211300 -410.37754 -410.37754 3.1229064e-05 -0.00020081674 -0.00037879 0.00067329393 -410.37754 0 1211400 -410.37754 -410.37754 3.2858286e-05 3.0920428e-05 2.4609316e-05 4.3045114e-05 -410.37754 0 1211480 -410.37754 -410.37754 -8.8764058e-08 -5.0533884e-08 -5.3150809e-08 -1.6260748e-07 -410.37754 0 Loop time of 0.576492 on 1 procs for 765 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 = -410.377481059 -410.377541502 -410.377541502 Force two-norm initial, final = 0.099843 1.57274e-10 Force max component initial, final = 0.0845425 1.39114e-10 Final line search alpha, max atom move = 1 1.39114e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47801 | 0.47801 | 0.47801 | 0.0 | 82.92 Neigh | 0.0062821 | 0.0062821 | 0.0062821 | 0.0 | 1.09 Comm | 0.034294 | 0.034294 | 0.034294 | 0.0 | 5.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.13 Other | | 0.05701 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 14 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 : 1211480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211480 -410.34835 -410.34835 112.519 9.9236976 -16.526704 344.15999 -410.34835 0 1211500 -410.34897 -410.34897 -5.7965733 -7.5000437 -13.389193 3.4995168 -410.34897 0 1211600 -410.34904 -410.34904 -0.14845673 1.4343343 -0.098499349 -1.7812052 -410.34904 0 1211700 -410.34904 -410.34904 2.2407662 2.2727882 2.9991934 1.450317 -410.34904 0 1211800 -410.34904 -410.34904 -0.10391761 -0.52235003 0.16795665 0.042640547 -410.34904 0 1211900 -410.34904 -410.34904 -0.095697177 1.5434418e-05 -0.070205885 -0.21690108 -410.34904 0 1212000 -410.34904 -410.34904 1.4609672e-05 -0.0027197614 0.0010955022 0.0016680882 -410.34904 0 1212100 -410.34904 -410.34904 4.5724854e-06 -0.00019117742 9.4211397e-05 0.00011068348 -410.34904 0 1212200 -410.34904 -410.34904 9.6187852e-06 1.1660967e-05 1.1261526e-05 5.933863e-06 -410.34904 0 1212257 -410.34904 -410.34904 -3.6408484e-09 -8.2298808e-09 -1.870458e-08 1.6011916e-08 -410.34904 0 Loop time of 0.714825 on 1 procs for 777 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 = -410.348350613 -410.349037442 -410.349037442 Force two-norm initial, final = 0.314385 6.7943e-11 Force max component initial, final = 0.294437 1.86937e-11 Final line search alpha, max atom move = 1 1.86937e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 86.81 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.55 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 2.69 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.05598 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1212257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212257 -410.29723 -410.29723 173.57504 -85.562054 -4.3033057 610.59048 -410.29723 0 1212300 -410.29908 -410.29908 17.812468 71.589486 -30.271069 12.118985 -410.29908 0 1212400 -410.29915 -410.29915 -0.51330044 -0.15988642 -1.9007719 0.52075695 -410.29915 0 1212500 -410.29915 -410.29915 -0.026238437 0.0036291535 -0.034285271 -0.048059194 -410.29915 0 1212600 -410.29915 -410.29915 -0.0060175137 0.0098541826 -0.013964696 -0.013942028 -410.29915 0 1212700 -410.29915 -410.29915 2.7715033e-06 5.6498837e-05 -5.4398555e-05 6.2142276e-06 -410.29915 0 1212800 -410.29915 -410.29915 7.9018435e-08 8.5700951e-08 -3.0959491e-08 1.8231385e-07 -410.29915 0 1212873 -410.29915 -410.29915 -8.4447182e-09 6.7275048e-09 -3.0341213e-08 -1.7204461e-09 -410.29915 0 Loop time of 0.464193 on 1 procs for 616 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 = -410.297232652 -410.299149744 -410.299149744 Force two-norm initial, final = 0.558166 2.70477e-11 Force max component initial, final = 0.522421 2.59633e-11 Final line search alpha, max atom move = 1 2.59633e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38259 | 0.38259 | 0.38259 | 0.0 | 82.42 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 4.28 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 3.42 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.12 Other | | 0.04518 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1212873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212873 -410.23039 -410.23039 209.97403 -173.59066 4.8424024 798.67034 -410.23039 0 1212900 -410.23335 -410.23335 17.858889 8.8888352 17.190996 27.496835 -410.23335 0 1213000 -410.23353 -410.23353 0.053383268 0.57113267 0.35986674 -0.7708496 -410.23353 0 1213100 -410.23353 -410.23353 0.27019535 0.27111794 0.28548633 0.25398178 -410.23353 0 1213200 -410.23353 -410.23353 -0.0036545657 -0.022107998 0.018124228 -0.0069799271 -410.23353 0 1213300 -410.23353 -410.23353 -2.6410713e-05 -3.5814414e-05 -2.2015278e-05 -2.1402448e-05 -410.23353 0 1213400 -410.23353 -410.23353 2.6369886e-08 1.6771173e-07 -1.3406647e-07 4.5464393e-08 -410.23353 0 1213457 -410.23353 -410.23353 1.3387196e-09 5.0021724e-09 -1.1901093e-09 2.0409576e-10 -410.23353 0 Loop time of 0.468517 on 1 procs for 584 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 = -410.230392438 -410.233530384 -410.233530384 Force two-norm initial, final = 0.738195 6.98269e-12 Force max component initial, final = 0.683434 4.28209e-12 Final line search alpha, max atom move = 1 4.28209e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 81.83 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 4.59 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 3.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.0468 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1213457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213457 -410.15448 -410.15448 230.35628 -232.7642 15.737443 908.0956 -410.15448 0 1213500 -410.15829 -410.15829 -1.8793579 13.512807 14.414083 -33.564963 -410.15829 0 1213600 -410.15842 -410.15842 -2.4977516 5.6375797 -5.484747 -7.6460874 -410.15842 0 1213700 -410.15842 -410.15842 -0.0057392263 0.51044965 0.46655763 -0.99422496 -410.15842 0 1213800 -410.15842 -410.15842 -0.015670689 0.082921363 -0.0166134 -0.11332003 -410.15842 0 1213816 -410.15842 -410.15842 0.0094399833 0.079437252 -0.061069165 0.0099518625 -410.15842 0 Loop time of 0.28934 on 1 procs for 359 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 = -410.154480301 -410.158419758 -410.158419758 Force two-norm initial, final = 0.845865 8.68657e-05 Force max component initial, final = 0.777198 6.80164e-05 Final line search alpha, max atom move = 1 6.80164e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22113 | 0.22113 | 0.22113 | 0.0 | 76.43 Neigh | 0.031739 | 0.031739 | 0.031739 | 0.0 | 10.97 Comm | 0.010554 | 0.010554 | 0.010554 | 0.0 | 3.65 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.12 Other | | 0.0255 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1213816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213816 -410.07573 -410.07573 247.28334 -247.07402 29.349816 959.57423 -410.07573 0 1213900 -410.07995 -410.07995 9.8560389 9.6254308 -0.64904257 20.591728 -410.07995 0 1214000 -410.07998 -410.07998 -1.6788153 -1.3852376 -4.0817129 0.43050474 -410.07998 0 1214100 -410.07998 -410.07998 -0.10360501 -0.14208715 -0.039644273 -0.12908361 -410.07998 0 1214200 -410.07998 -410.07998 0.16118961 0.1489684 0.26610343 0.068497019 -410.07998 0 1214300 -410.07998 -410.07998 0.0068594077 0.0081800841 0.0053612664 0.0070368725 -410.07998 0 1214400 -410.07998 -410.07998 2.3901782e-06 -5.0535425e-06 1.8705457e-06 1.0353531e-05 -410.07998 0 1214500 -410.07998 -410.07998 -5.1492348e-08 -1.3465733e-07 -9.8791425e-08 7.8971709e-08 -410.07998 0 1214600 -410.07998 -410.07998 1.9333584e-08 1.0888617e-08 9.5225577e-08 -4.8113442e-08 -410.07998 0 1214630 -410.07998 -410.07998 -1.9496106e-09 -1.3630501e-09 -2.3350595e-09 -2.1507222e-09 -410.07998 0 Loop time of 0.696256 on 1 procs for 814 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 = -410.075728712 -410.079977749 -410.079977749 Force two-norm initial, final = 0.893206 3.53208e-12 Force max component initial, final = 0.821404 1.99915e-12 Final line search alpha, max atom move = 1 1.99915e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57409 | 0.57409 | 0.57409 | 0.0 | 82.45 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 4.06 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 3.38 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.12 Other | | 0.06939 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1214630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214630 -410.12102 -410.12102 -180.94372 -44.321591 29.723722 -528.2333 -410.12102 0 1214700 -410.12227 -410.12227 -12.338306 -18.927863 -7.1241438 -10.962912 -410.12227 0 1214800 -410.12228 -410.12228 2.0025254 2.1012619 2.2366533 1.6696611 -410.12228 0 1214900 -410.12228 -410.12228 0.0016977007 0.27546683 0.073629793 -0.34400352 -410.12228 0 1214999 -410.12228 -410.12228 0.078213464 0.026721816 0.15714421 0.050774365 -410.12228 0 Loop time of 0.326754 on 1 procs for 369 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 = -410.121015197 -410.122281866 -410.122281866 Force two-norm initial, final = 0.476091 0.0001713 Force max component initial, final = 0.452263 0.000134516 Final line search alpha, max atom move = 1 0.000134516 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26574 | 0.26574 | 0.26574 | 0.0 | 81.33 Neigh | 0.017836 | 0.017836 | 0.017836 | 0.0 | 5.46 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 3.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.12 Other | | 0.03168 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1214999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214999 -410.04478 -410.04478 244.94794 -233.2815 54.469373 913.65596 -410.04478 0 1215000 -410.045 -410.045 -309.73379 -412.01055 -306.2079 -210.98293 -410.045 0 1215100 -410.04854 -410.04854 -10.630391 -9.9320741 -22.901567 0.94246861 -410.04854 0 1215200 -410.04855 -410.04855 -3.7107749 -1.9532048 -5.4852805 -3.6938395 -410.04855 0 1215300 -410.04855 -410.04855 -0.22469073 -0.72487605 -0.56987769 0.62068154 -410.04855 0 1215400 -410.04855 -410.04855 0.0005887507 -0.011990843 0.0029660115 0.010791084 -410.04855 0 1215500 -410.04855 -410.04855 -2.4551891e-05 0.0012485776 0.0001995997 -0.001521833 -410.04855 0 1215600 -410.04855 -410.04855 6.5514096e-09 -6.5248273e-06 3.870651e-06 2.6738305e-06 -410.04855 0 1215662 -410.04855 -410.04855 7.5191769e-08 5.6609139e-08 9.4219975e-08 7.4746195e-08 -410.04855 0 Loop time of 0.573036 on 1 procs for 663 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 = -410.044779369 -410.048546587 -410.048546587 Force two-norm initial, final = 0.849824 1.38321e-10 Force max component initial, final = 0.782136 8.06703e-11 Final line search alpha, max atom move = 1 8.06703e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46203 | 0.46203 | 0.46203 | 0.0 | 80.63 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 5.44 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 3.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.0573 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1215662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215662 -409.97716 -409.97716 254.47492 -180.9552 58.846533 885.53343 -409.97716 0 1215700 -409.9804 -409.9804 -158.48511 -194.79887 -56.943712 -223.71273 -409.9804 0 1215800 -409.98054 -409.98054 -0.3261338 -5.4643344 -0.073314394 4.5592474 -409.98054 0 1215900 -409.98054 -409.98054 -0.028152616 1.2659424 -0.46782246 -0.88257776 -409.98054 0 1216000 -409.98054 -409.98054 0.21986066 0.0096103704 1.1354011 -0.48542951 -409.98054 0 1216100 -409.98054 -409.98054 -1.1382733 -1.3825716 -1.2422351 -0.79001309 -409.98054 0 1216200 -409.98054 -409.98054 -0.018087102 -0.0027912802 -0.015938725 -0.035531301 -409.98054 0 1216300 -409.98054 -409.98054 -0.015829466 -0.015798079 -0.013096611 -0.018593707 -409.98054 0 1216400 -409.98054 -409.98054 0.0070771383 0.0067667523 0.007355844 0.0071088186 -409.98054 0 1216500 -409.98054 -409.98054 -3.0401275e-08 2.7762355e-09 -6.0817356e-08 -3.3162705e-08 -409.98054 0 1216577 -409.98054 -409.98054 2.8853524e-08 2.5412349e-08 4.9413262e-08 1.173496e-08 -409.98054 0 Loop time of 0.753516 on 1 procs for 915 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 = -409.977159374 -409.980544663 -409.980544663 Force two-norm initial, final = 0.813425 4.97981e-11 Force max component initial, final = 0.758216 4.23171e-11 Final line search alpha, max atom move = 1 4.23171e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 82.19 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 4.23 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 3.41 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.13 Other | | 0.07548 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1216577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216577 -409.91912 -409.91912 250.44804 -112.76573 56.086652 808.02318 -409.91912 0 1216600 -409.92163 -409.92163 15.291778 27.053433 14.53917 4.2827296 -409.92163 0 1216700 -409.92184 -409.92184 -0.13729752 -1.5634182 -0.69698803 1.8485137 -409.92184 0 1216800 -409.92184 -409.92184 0.3688718 0.61405395 1.0110792 -0.51851774 -409.92184 0 1216900 -409.92184 -409.92184 0.020625638 0.025331353 0.035856955 0.00068860529 -409.92184 0 1217000 -409.92184 -409.92184 -0.01951105 -0.0082945919 -0.03269496 -0.017543599 -409.92184 0 1217100 -409.92184 -409.92184 -0.00018910729 -0.00045622786 1.622392e-05 -0.00012731791 -409.92184 0 1217200 -409.92184 -409.92184 -1.6244795e-06 -1.2026391e-06 -2.9517341e-06 -7.1906541e-07 -409.92184 0 1217300 -409.92184 -409.92184 -4.1774914e-07 2.1861896e-07 -1.0940263e-06 -3.778401e-07 -409.92184 0 1217400 -409.92184 -409.92184 2.4157936e-10 -2.2282042e-09 -3.8150977e-09 6.76804e-09 -409.92184 0 1217437 -409.92184 -409.92184 8.6313829e-10 -1.7179438e-09 -1.0607966e-09 5.3681553e-09 -409.92184 0 Loop time of 0.903272 on 1 procs for 860 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 = -409.919118943 -409.921841806 -409.921841806 Force two-norm initial, final = 0.733291 5.11871e-12 Force max component initial, final = 0.692 4.59687e-12 Final line search alpha, max atom move = 1 4.59687e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75142 | 0.75142 | 0.75142 | 0.0 | 83.19 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.31 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 3.98 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.09386 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1217437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217437 -409.87237 -409.87237 226.25535 -54.77477 46.942887 686.59792 -409.87237 0 1217500 -409.87427 -409.87427 0.0019223517 5.8644678 -11.680614 5.8219132 -409.87427 0 1217600 -409.8743 -409.8743 -0.64248638 -0.84935706 -0.69614754 -0.38195454 -409.8743 0 1217700 -409.8743 -409.8743 0.042157995 -0.33796093 0.033946734 0.43048818 -409.8743 0 1217800 -409.8743 -409.8743 -0.0021406661 -0.0074720625 -0.0065617591 0.0076118232 -409.8743 0 1217900 -409.8743 -409.8743 0.00012633876 0.0002609578 -1.9282963e-05 0.00013734144 -409.8743 0 1218000 -409.8743 -409.8743 1.0307061e-06 1.2250719e-06 1.1357887e-06 7.3125759e-07 -409.8743 0 1218069 -409.8743 -409.8743 -2.1866801e-09 -4.8961101e-09 -1.8938989e-09 2.299687e-10 -409.8743 0 Loop time of 0.536083 on 1 procs for 632 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 = -409.872374634 -409.874295577 -409.874295577 Force two-norm initial, final = 0.618189 9.01036e-12 Force max component initial, final = 0.588138 4.19509e-12 Final line search alpha, max atom move = 1 4.19509e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44244 | 0.44244 | 0.44244 | 0.0 | 82.53 Neigh | 0.019788 | 0.019788 | 0.019788 | 0.0 | 3.69 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.05491 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1218069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218069 -409.83731 -409.83731 179.00267 -30.616484 32.069184 535.5553 -409.83731 0 1218100 -409.83839 -409.83839 -5.7998907 -8.6978181 -0.63212804 -8.0697259 -409.83839 0 1218200 -409.83845 -409.83845 -0.21831362 0.38134262 0.095675713 -1.1319592 -409.83845 0 1218300 -409.83845 -409.83845 0.2304519 0.63971455 -0.30909093 0.36073207 -409.83845 0 1218400 -409.83845 -409.83845 0.091413234 0.13077214 0.10873751 0.034730053 -409.83845 0 1218500 -409.83845 -409.83845 0.0010594582 -0.0059369358 0.00021510708 0.0089002034 -409.83845 0 1218600 -409.83845 -409.83845 1.2640496e-05 9.5200601e-06 1.6824732e-05 1.1576695e-05 -409.83845 0 1218700 -409.83845 -409.83845 4.6675167e-08 5.0344318e-08 1.3139738e-08 7.6541445e-08 -409.83845 0 1218786 -409.83845 -409.83845 -4.8050825e-09 -5.9606768e-09 -2.3533232e-09 -6.1012475e-09 -409.83845 0 Loop time of 0.575871 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 = -409.83731249 -409.838452125 -409.838452125 Force two-norm initial, final = 0.480187 9.09336e-12 Force max component initial, final = 0.458847 5.22709e-12 Final line search alpha, max atom move = 1 5.22709e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4847 | 0.4847 | 0.4847 | 0.0 | 84.17 Neigh | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.27 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 3.31 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.05814 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1218786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218786 -409.81402 -409.81402 120.41355 -29.050268 17.324489 372.96642 -409.81402 0 1218800 -409.81445 -409.81445 -85.856654 -75.900803 -43.503889 -138.16527 -409.81445 0 1218900 -409.81454 -409.81454 2.037857 3.4169048 2.5059575 0.19070875 -409.81454 0 1219000 -409.81454 -409.81454 0.95511387 0.095900618 1.2061051 1.5633359 -409.81454 0 1219100 -409.81454 -409.81454 0.75923072 1.0651719 0.18312836 1.0293919 -409.81454 0 1219200 -409.81454 -409.81454 -0.061681972 -0.31755966 0.24373314 -0.1112194 -409.81454 0 1219300 -409.81454 -409.81454 -0.0010836028 0.010319981 -0.0049983384 -0.0085724507 -409.81454 0 1219400 -409.81454 -409.81454 -0.00031463722 -0.00041968377 -0.00031528467 -0.00020894321 -409.81454 0 1219500 -409.81454 -409.81454 2.1138897e-05 1.9238244e-05 2.3180896e-05 2.099755e-05 -409.81454 0 1219600 -409.81454 -409.81454 -9.1994023e-09 -9.7100975e-09 6.913216e-09 -2.4801325e-08 -409.81454 0 1219629 -409.81454 -409.81454 1.0181395e-09 -3.3405533e-09 -3.1741815e-09 9.5691534e-09 -409.81454 0 Loop time of 0.700511 on 1 procs for 843 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 = -409.814020835 -409.814544799 -409.814544799 Force two-norm initial, final = 0.333245 9.94016e-12 Force max component initial, final = 0.319597 8.19952e-12 Final line search alpha, max atom move = 1 8.19952e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58808 | 0.58808 | 0.58808 | 0.0 | 83.95 Neigh | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.38 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 3.31 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.13 Other | | 0.0715 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1219629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219629 -409.80307 -409.80307 69.935419 -10.966319 8.4757754 212.2968 -409.80307 0 1219700 -409.80322 -409.80322 12.088662 -2.7544419 14.948051 24.072379 -409.80322 0 1219800 -409.80322 -409.80322 1.0072841 2.274208 0.75680215 -0.0091578325 -409.80322 0 1219900 -409.80322 -409.80322 0.70677204 0.0269711 1.0158412 1.0775038 -409.80322 0 1220000 -409.80322 -409.80322 0.18806493 0.32550775 0.20577283 0.0329142 -409.80322 0 1220100 -409.80322 -409.80322 0.27527419 0.08754826 0.2448048 0.49346951 -409.80322 0 1220200 -409.80322 -409.80322 0.0097232584 0.0095305112 0.0013013613 0.018337903 -409.80322 0 1220300 -409.80322 -409.80322 0.021944633 0.029047064 0.057667203 -0.020880367 -409.80322 0 1220400 -409.80322 -409.80322 -7.2282436e-06 -1.5647779e-05 -4.1796848e-06 -1.8572673e-06 -409.80322 0 1220500 -409.80322 -409.80322 4.6658751e-07 5.9476649e-07 3.6506645e-07 4.3992961e-07 -409.80322 0 1220547 -409.80322 -409.80322 2.5858317e-09 2.1287195e-09 2.7876561e-09 2.8411196e-09 -409.80322 0 Loop time of 0.770403 on 1 procs for 918 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 = -409.803072794 -409.80322086 -409.80322086 Force two-norm initial, final = 0.187727 4.83017e-12 Force max component initial, final = 0.181938 2.43477e-12 Final line search alpha, max atom move = 1 2.43477e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65339 | 0.65339 | 0.65339 | 0.0 | 84.81 Neigh | 0.0089779 | 0.0089779 | 0.0089779 | 0.0 | 1.17 Comm | 0.025556 | 0.025556 | 0.025556 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.14 Other | | 0.08123 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1220547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220547 -409.80499 -409.80499 30.439499 31.772335 4.3313111 55.214851 -409.80499 0 1220600 -409.805 -409.805 0.8109322 -0.24215213 -0.32571099 3.0006597 -409.805 0 1220700 -409.805 -409.805 0.28561682 0.47085627 0.30339157 0.082602623 -409.805 0 1220800 -409.805 -409.805 0.43676024 0.44418371 0.72443484 0.14166217 -409.805 0 1220900 -409.805 -409.805 0.0096170429 -0.0089750114 0.42610721 -0.38828107 -409.805 0 1221000 -409.805 -409.805 -0.00091323123 -0.0016702589 -2.7417153e-05 -0.0010420177 -409.805 0 1221100 -409.805 -409.805 -6.4058062e-07 -1.2127084e-07 1.7362018e-07 -1.9740912e-06 -409.805 0 1221200 -409.805 -409.805 -4.0445073e-09 -4.4440802e-09 -2.4220977e-10 -7.447232e-09 -409.805 0 1221210 -409.805 -409.805 -1.0206242e-09 -1.8708695e-09 -3.7890362e-10 -8.1209941e-10 -409.805 0 Loop time of 0.561401 on 1 procs for 663 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 = -409.804990087 -409.805003337 -409.805003337 Force two-norm initial, final = 0.0563185 2.75109e-12 Force max component initial, final = 0.047322 1.60345e-12 Final line search alpha, max atom move = 1 1.60345e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4792 | 0.4792 | 0.4792 | 0.0 | 85.36 Neigh | 0.003108 | 0.003108 | 0.003108 | 0.0 | 0.55 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 3.29 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.13 Other | | 0.05971 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1221210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221210 -409.81934 -409.81934 -16.47459 60.999004 -1.2595855 -109.16319 -409.81934 0 1221300 -409.81946 -409.81946 2.0218615 4.9668415 2.6338253 -1.5350822 -409.81946 0 1221400 -409.81946 -409.81946 -0.72412229 -0.3327705 -1.9440932 0.10449687 -409.81946 0 1221500 -409.81946 -409.81946 -0.35230771 -0.38743552 0.52267757 -1.1921652 -409.81946 0 1221600 -409.81946 -409.81946 -0.30293764 0.044266843 -0.44525342 -0.50782634 -409.81946 0 1221700 -409.81946 -409.81946 0.013062302 0.01042315 0.036378714 -0.0076149567 -409.81946 0 1221800 -409.81946 -409.81946 -0.00013206514 -0.00028530859 0.00013303213 -0.00024391895 -409.81946 0 1221870 -409.81946 -409.81946 -1.0173967e-05 -2.1403213e-05 -1.9113179e-05 9.9944905e-06 -409.81946 0 Loop time of 0.517507 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 = -409.819343237 -409.819457546 -409.819457546 Force two-norm initial, final = 0.11723 4.31735e-08 Force max component initial, final = 0.0935606 1.8343e-08 Final line search alpha, max atom move = 1 1.8343e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43717 | 0.43717 | 0.43717 | 0.0 | 84.48 Neigh | 0.010121 | 0.010121 | 0.010121 | 0.0 | 1.96 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 3.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.12 Other | | 0.05251 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1221870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221870 -409.84505 -409.84505 -82.496675 54.315622 -12.93188 -288.87377 -409.84505 0 1221900 -409.84551 -409.84551 -59.677316 -85.883375 -91.050007 -2.0985676 -409.84551 0 1222000 -409.84553 -409.84553 -0.49665868 0.38439091 -1.0925769 -0.78179008 -409.84553 0 1222100 -409.84553 -409.84553 -0.73600557 0.91042975 -1.7859304 -1.3325161 -409.84553 0 1222200 -409.84553 -409.84553 -0.15859489 0.36821943 0.02139671 -0.86540081 -409.84553 0 1222300 -409.84553 -409.84553 2.067674e-05 -0.0030722144 0.00032283337 0.0028114113 -409.84553 0 1222400 -409.84553 -409.84553 0.00025488947 0.00020965567 0.00028943404 0.0002655787 -409.84553 0 1222500 -409.84553 -409.84553 1.1137454e-07 1.1050513e-07 1.2760454e-07 9.6013949e-08 -409.84553 0 1222557 -409.84553 -409.84553 2.1602947e-08 1.2858552e-09 1.9579284e-08 4.3943701e-08 -409.84553 0 Loop time of 0.605628 on 1 procs for 687 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 = -409.845052042 -409.845534434 -409.845534434 Force two-norm initial, final = 0.268199 4.48621e-11 Force max component initial, final = 0.247579 3.76633e-11 Final line search alpha, max atom move = 1 3.76633e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4976 | 0.4976 | 0.4976 | 0.0 | 82.16 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 4.13 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 3.40 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.13 Other | | 0.06153 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1222557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222557 -409.8816 -409.8816 -154.53745 41.260843 -28.968828 -475.90438 -409.8816 0 1222600 -409.88268 -409.88268 -13.323256 -50.015471 58.178592 -48.132888 -409.88268 0 1222700 -409.88273 -409.88273 -2.8021633 -2.1127362 -1.5584002 -4.7353535 -409.88273 0 1222800 -409.88273 -409.88273 0.34845279 0.34757394 0.362798 0.33498643 -409.88273 0 1222900 -409.88273 -409.88273 0.0026530512 -0.030315176 0.018138254 0.020136075 -409.88273 0 1223000 -409.88273 -409.88273 1.3264747e-06 -7.2651552e-05 3.4430807e-05 4.220017e-05 -409.88273 0 1223100 -409.88273 -409.88273 7.2167705e-09 4.4098036e-09 5.4732884e-09 1.1767219e-08 -409.88273 0 1223183 -409.88273 -409.88273 -3.8426806e-09 -6.1776462e-10 -7.5800209e-09 -3.3302562e-09 -409.88273 0 Loop time of 0.570302 on 1 procs for 626 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 = -409.881596975 -409.882725661 -409.882725661 Force two-norm initial, final = 0.431608 7.56423e-12 Force max component initial, final = 0.40784 6.49492e-12 Final line search alpha, max atom move = 1 6.49492e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47186 | 0.47186 | 0.47186 | 0.0 | 82.74 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.26 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 3.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.13 Other | | 0.0598 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1223183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223183 -409.92927 -409.92927 -211.51661 56.388864 -42.559399 -648.37929 -409.92927 0 1223200 -409.93101 -409.93101 -47.764701 -78.242345 -40.017318 -25.034439 -409.93101 0 1223300 -409.93123 -409.93123 -0.95331401 -1.6361884 1.9235621 -3.1473157 -409.93123 0 1223400 -409.93123 -409.93123 0.31323456 1.1630025 -1.2706645 1.0473657 -409.93123 0 1223500 -409.93123 -409.93123 0.77012493 -1.1699313 0.71950214 2.7608039 -409.93123 0 1223600 -409.93123 -409.93123 -0.137247 -0.240054 -0.085163132 -0.086523878 -409.93123 0 1223618 -409.93123 -409.93123 -0.034849066 -0.047621139 -0.025716651 -0.031209407 -409.93123 0 Loop time of 0.387561 on 1 procs for 435 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 = -409.929265529 -409.931229997 -409.931229997 Force two-norm initial, final = 0.585077 5.48493e-05 Force max component initial, final = 0.555566 4.07935e-05 Final line search alpha, max atom move = 1 4.07935e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30508 | 0.30508 | 0.30508 | 0.0 | 78.72 Neigh | 0.030372 | 0.030372 | 0.030372 | 0.0 | 7.84 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03772 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1223618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223618 -409.98796 -409.98796 -243.60533 100.77864 -49.266707 -782.32793 -409.98796 0 1223700 -409.99073 -409.99073 -0.095400927 -16.736402 21.824354 -5.3741549 -409.99073 0 1223800 -409.99077 -409.99077 1.1225141 1.6682008 0.40325759 1.2960839 -409.99077 0 1223900 -409.99077 -409.99077 0.013131894 0.017101865 0.0093823495 0.012911467 -409.99077 0 1224000 -409.99077 -409.99077 2.4896738e-05 8.8329938e-05 -3.2313326e-05 1.8673601e-05 -409.99077 0 1224100 -409.99077 -409.99077 4.4120815e-07 4.1974561e-07 3.6985043e-07 5.3402841e-07 -409.99077 0 1224141 -409.99077 -409.99077 -1.8014513e-08 -1.7922729e-08 -6.2693728e-09 -2.9851438e-08 -409.99077 0 Loop time of 0.448641 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 = -409.98796154 -409.990767753 -409.990767753 Force two-norm initial, final = 0.707348 3.0847e-11 Force max component initial, final = 0.670206 2.55761e-11 Final line search alpha, max atom move = 1 2.55761e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35698 | 0.35698 | 0.35698 | 0.0 | 79.57 Neigh | 0.032732 | 0.032732 | 0.032732 | 0.0 | 7.30 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 3.43 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.04292 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1224141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224141 -410.05606 -410.05606 -254.7768 150.45376 -49.973461 -864.81069 -410.05606 0 1224200 -410.05946 -410.05946 5.9095984 28.746152 12.887548 -23.904905 -410.05946 0 1224300 -410.05952 -410.05952 1.0211639 1.5786801 -3.4899539 4.9747657 -410.05952 0 1224400 -410.05952 -410.05952 3.0865666 -0.14173113 3.7079199 5.6935111 -410.05952 0 1224500 -410.05953 -410.05953 -1.839121 -1.5329113 -1.6652121 -2.3192396 -410.05953 0 1224600 -410.05953 -410.05953 0.36925607 0.852484 0.79199116 -0.53670696 -410.05953 0 1224700 -410.05953 -410.05953 0.15795633 0.15837202 0.057123269 0.2583737 -410.05953 0 1224800 -410.05953 -410.05953 0.061392064 0.12131505 0.0055148748 0.057346268 -410.05953 0 1224900 -410.05953 -410.05953 0.045431592 0.025451991 0.067684566 0.04315822 -410.05953 0 1225000 -410.05953 -410.05953 1.0835449e-05 1.7042246e-05 8.4248546e-06 7.0392467e-06 -410.05953 0 1225100 -410.05953 -410.05953 2.2205643e-09 -1.5189703e-09 6.3607585e-09 1.8199046e-09 -410.05953 0 1225111 -410.05953 -410.05953 2.0890228e-08 5.3438611e-08 -8.2429942e-08 9.1662013e-08 -410.05953 0 Loop time of 0.842186 on 1 procs for 970 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 = -410.056061774 -410.059527912 -410.059527912 Force two-norm initial, final = 0.786634 1.16748e-10 Force max component initial, final = 0.740699 7.85197e-11 Final line search alpha, max atom move = 1 7.85197e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68585 | 0.68585 | 0.68585 | 0.0 | 81.44 Neigh | 0.043225 | 0.043225 | 0.043225 | 0.0 | 5.13 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 3.40 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.13 Other | | 0.08309 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1225111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225111 -410.13008 -410.13008 -249.98292 189.46686 -45.267901 -894.14773 -410.13008 0 1225200 -410.13386 -410.13386 1.6870576 -17.130813 14.906932 7.2850539 -410.13386 0 1225300 -410.13388 -410.13388 4.1228449 8.1463351 1.7186011 2.5035984 -410.13388 0 1225400 -410.13388 -410.13388 0.40219444 0.3552872 0.47423274 0.37706337 -410.13388 0 1225500 -410.13388 -410.13388 0.017061575 -0.03125672 0.043193007 0.039248438 -410.13388 0 1225600 -410.13388 -410.13388 0.026586013 -0.00054360153 0.0020726278 0.078229013 -410.13388 0 1225700 -410.13388 -410.13388 0.00099690564 -0.013476618 -0.0086720413 0.025139376 -410.13388 0 1225800 -410.13388 -410.13388 0.00066462007 0.0013853676 0.00081821095 -0.00020971837 -410.13388 0 1225900 -410.13388 -410.13388 2.8651683e-07 3.224971e-07 3.4392975e-08 5.0266043e-07 -410.13388 0 1225926 -410.13388 -410.13388 1.6733932e-08 9.1153601e-09 1.3364549e-08 2.7721885e-08 -410.13388 0 Loop time of 0.678197 on 1 procs for 815 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 = -410.130076643 -410.133878191 -410.133878191 Force two-norm initial, final = 0.819173 4.37034e-11 Force max component initial, final = 0.765647 2.37425e-11 Final line search alpha, max atom move = 1 2.37425e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55657 | 0.55657 | 0.55657 | 0.0 | 82.07 Neigh | 0.031289 | 0.031289 | 0.031289 | 0.0 | 4.61 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.37 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.06644 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 70 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 : 1225926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225926 -410.20493 -410.20493 -233.89309 209.64073 -37.584268 -873.73575 -410.20493 0 1226000 -410.20859 -410.20859 19.228683 24.748339 41.474165 -8.5364556 -410.20859 0 1226100 -410.20865 -410.20865 -1.9565644 -2.4016332 -3.4796424 0.011582422 -410.20865 0 1226200 -410.20865 -410.20865 0.41980544 0.28055228 1.1789729 -0.20010881 -410.20865 0 1226300 -410.20865 -410.20865 1.1450784 1.5158313 0.78106234 1.1383416 -410.20865 0 1226400 -410.20865 -410.20865 -0.000315075 -0.00077342131 -0.0021201635 0.0019483599 -410.20865 0 1226500 -410.20865 -410.20865 -1.5602868e-05 -1.2028939e-05 -1.5952117e-05 -1.8827549e-05 -410.20865 0 1226544 -410.20865 -410.20865 2.8265629e-08 -4.0330218e-07 -9.6920611e-07 1.4573052e-06 -410.20865 0 Loop time of 0.573187 on 1 procs for 618 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 = -410.204932498 -410.208653338 -410.208653338 Force two-norm initial, final = 0.805272 1.76781e-09 Force max component initial, final = 0.748002 1.24786e-09 Final line search alpha, max atom move = 1 1.24786e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 78.84 Neigh | 0.046215 | 0.046215 | 0.046215 | 0.0 | 8.06 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.49 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.11 Other | | 0.05434 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1226544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226544 -410.27445 -410.27445 -210.6981 199.86216 -30.958948 -800.99751 -410.27445 0 1226600 -410.27754 -410.27754 22.671271 6.1155526 8.5151684 53.383092 -410.27754 0 1226700 -410.27761 -410.27761 3.0137109 5.3573534 -1.7872943 5.4710737 -410.27761 0 1226800 -410.27761 -410.27761 1.3913961 -0.2578117 4.3238207 0.10817935 -410.27761 0 1226900 -410.27761 -410.27761 1.459446 0.9532918 1.1922725 2.2327737 -410.27761 0 1227000 -410.27762 -410.27762 -0.10836287 -0.12161291 -0.11076348 -0.092712227 -410.27762 0 1227100 -410.27762 -410.27762 -0.0026628161 -0.00040660446 -0.0028560361 -0.0047258078 -410.27762 0 1227200 -410.27762 -410.27762 -3.2462264e-07 1.6836357e-06 -4.8513526e-07 -2.1723684e-06 -410.27762 0 1227300 -410.27762 -410.27762 1.3786854e-08 2.0544638e-08 -1.9684855e-09 2.2784411e-08 -410.27762 0 1227384 -410.27762 -410.27762 -4.8501234e-10 2.0867547e-09 -6.1347542e-09 2.5929624e-09 -410.27762 0 Loop time of 0.735732 on 1 procs for 840 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 = -410.274449474 -410.277615624 -410.277615624 Force two-norm initial, final = 0.739531 1.18215e-11 Force max component initial, final = 0.685591 5.25009e-12 Final line search alpha, max atom move = 1 5.25009e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60919 | 0.60919 | 0.60919 | 0.0 | 82.80 Neigh | 0.027916 | 0.027916 | 0.027916 | 0.0 | 3.79 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 3.32 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.13 Other | | 0.07311 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 62 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 : 1227384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227384 -410.33183 -410.33183 -178.7646 154.9997 -28.272765 -663.02072 -410.33183 0 1227400 -410.33374 -410.33374 23.833078 25.87415 50.246741 -4.6216555 -410.33374 0 1227500 -410.33399 -410.33399 -0.63051524 -6.8347638 4.6392196 0.30399849 -410.33399 0 1227600 -410.33399 -410.33399 -0.73462343 1.1637304 -1.2052137 -2.1623869 -410.33399 0 1227700 -410.33399 -410.33399 -0.0637558 -0.014650893 -0.12088268 -0.055733828 -410.33399 0 1227800 -410.33399 -410.33399 -0.00079007191 -0.00097917569 -0.0005961287 -0.00079491134 -410.33399 0 1227900 -410.33399 -410.33399 -1.0188826e-07 3.5044916e-06 -4.8385457e-06 1.0283893e-06 -410.33399 0 1228000 -410.33399 -410.33399 5.8108851e-09 1.9024639e-07 8.92444e-08 -2.6205814e-07 -410.33399 0 1228020 -410.33399 -410.33399 1.6067562e-08 3.6997042e-08 2.86118e-08 -1.7406157e-08 -410.33399 0 Loop time of 0.560393 on 1 procs for 636 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 = -410.331828143 -410.333992135 -410.333992135 Force two-norm initial, final = 0.609724 4.33176e-11 Force max component initial, final = 0.56739 3.16492e-11 Final line search alpha, max atom move = 1 3.16492e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45938 | 0.45938 | 0.45938 | 0.0 | 81.97 Neigh | 0.020423 | 0.020423 | 0.020423 | 0.0 | 3.64 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 3.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.06116 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 51 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 : 1228020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228020 -410.37037 -410.37037 -131.40914 81.41099 -26.783849 -448.85456 -410.37037 0 1228100 -410.37134 -410.37134 -13.358204 -18.479145 -14.456778 -7.13869 -410.37134 0 1228200 -410.37135 -410.37135 0.24723786 0.041605672 0.24292401 0.4571839 -410.37135 0 1228300 -410.37135 -410.37135 -0.148622 -0.021233784 -0.34658768 -0.078044526 -410.37135 0 1228400 -410.37135 -410.37135 -0.0049563572 -0.0019257367 -0.0046154729 -0.008327862 -410.37135 0 1228494 -410.37135 -410.37135 -9.0093527e-07 -6.0547704e-07 -1.1484174e-06 -9.4891138e-07 -410.37135 0 Loop time of 0.424758 on 1 procs for 474 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 = -410.370371136 -410.37135243 -410.37135243 Force two-norm initial, final = 0.408779 1.39978e-09 Force max component initial, final = 0.384056 9.8254e-10 Final line search alpha, max atom move = 1 9.8254e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34543 | 0.34543 | 0.34543 | 0.0 | 81.32 Neigh | 0.022342 | 0.022342 | 0.022342 | 0.0 | 5.26 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 3.38 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.04201 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1228494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228494 -410.38482 -410.38482 -64.657783 -6.1601045 -19.670253 -168.14299 -410.38482 0 1228500 -410.38492 -410.38492 22.070906 16.765534 27.413548 22.033636 -410.38492 0 1228600 -410.38497 -410.38497 -0.12930923 3.7389865 2.0755545 -6.2024687 -410.38497 0 1228700 -410.38497 -410.38497 -1.2650811 -1.0471195 -2.2358399 -0.51228375 -410.38497 0 1228800 -410.38497 -410.38497 -0.1808414 -0.52985435 0.030696771 -0.043366626 -410.38497 0 1228900 -410.38497 -410.38497 -0.043021972 -0.097800177 0.10007371 -0.13133945 -410.38497 0 1229000 -410.38497 -410.38497 -0.00097845061 -0.0036119047 -0.0011558733 0.0018324262 -410.38497 0 1229100 -410.38497 -410.38497 2.6367522e-05 -2.5215828e-06 3.9646783e-05 4.1977365e-05 -410.38497 0 1229200 -410.38497 -410.38497 -1.6468215e-07 -1.3390826e-07 -1.7142185e-07 -1.8871634e-07 -410.38497 0 1229274 -410.38497 -410.38497 -1.1650537e-10 -5.7792389e-09 7.5603581e-10 4.673687e-09 -410.38497 0 Loop time of 0.646328 on 1 procs for 780 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 = -410.384815085 -410.384969938 -410.384969938 Force two-norm initial, final = 0.152299 9.94564e-12 Force max component initial, final = 0.143854 4.94398e-12 Final line search alpha, max atom move = 1 4.94398e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54889 | 0.54889 | 0.54889 | 0.0 | 84.92 Neigh | 0.0093572 | 0.0093572 | 0.0093572 | 0.0 | 1.45 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 3.22 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.13 Other | | 0.06632 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1229274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229274 -410.37313 -410.37313 13.773831 -94.644438 -4.1002478 140.06618 -410.37313 0 1229300 -410.37328 -410.37328 5.064687 3.299122 6.2793091 5.6156298 -410.37328 0 1229400 -410.37329 -410.37329 0.4047298 1.901844 1.2708984 -1.958553 -410.37329 0 1229500 -410.37329 -410.37329 -0.14654743 -0.38830806 0.28622458 -0.33755881 -410.37329 0 1229600 -410.37329 -410.37329 0.027216916 0.19571547 0.05747945 -0.17154417 -410.37329 0 1229700 -410.37329 -410.37329 0.022230377 -0.040411602 -0.019866266 0.126969 -410.37329 0 1229800 -410.37329 -410.37329 7.564155e-05 -0.00019445071 0.00036732258 5.4052779e-05 -410.37329 0 1229900 -410.37329 -410.37329 5.0822577e-07 -7.8321876e-06 -6.1971972e-06 1.5554062e-05 -410.37329 0 1229953 -410.37329 -410.37329 -2.3783243e-07 1.4057368e-07 -9.7434291e-07 1.2027193e-07 -410.37329 0 Loop time of 0.600959 on 1 procs for 679 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 = -410.373134522 -410.373289638 -410.373289638 Force two-norm initial, final = 0.153372 9.10898e-10 Force max component initial, final = 0.119827 8.33547e-10 Final line search alpha, max atom move = 1 8.33547e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51122 | 0.51122 | 0.51122 | 0.0 | 85.07 Neigh | 0.0062618 | 0.0062618 | 0.0062618 | 0.0 | 1.04 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 3.24 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.13 Other | | 0.06304 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1229953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229953 -410.33758 -410.33758 88.034783 -173.92386 18.031467 419.99675 -410.33758 0 1230000 -410.33849 -410.33849 6.6456894 14.993276 17.9577 -13.013908 -410.33849 0 1230100 -410.33852 -410.33852 -0.43902404 -3.0970335 -0.32011689 2.1000783 -410.33852 0 1230200 -410.33852 -410.33852 -0.23724519 -0.21189933 -0.31084509 -0.18899116 -410.33852 0 1230300 -410.33852 -410.33852 -0.00019330237 -0.0020163588 0.0021536475 -0.00071719588 -410.33852 0 1230400 -410.33852 -410.33852 2.9784483e-06 4.1730966e-06 3.6924532e-06 1.069795e-06 -410.33852 0 1230493 -410.33852 -410.33852 -3.1905319e-09 -1.7338668e-09 -3.7736037e-09 -4.0641251e-09 -410.33852 0 Loop time of 0.486419 on 1 procs for 540 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 = -410.337576075 -410.338515615 -410.338515615 Force two-norm initial, final = 0.409066 7.78205e-12 Force max component initial, final = 0.359312 3.4764e-12 Final line search alpha, max atom move = 1 3.4764e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40292 | 0.40292 | 0.40292 | 0.0 | 82.83 Neigh | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.54 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 3.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.04953 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1230493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230493 -410.28377 -410.28377 145.45288 -234.42769 43.075011 627.71133 -410.28377 0 1230500 -410.28524 -410.28524 -15.402271 -55.32316 -14.081909 23.198255 -410.28524 0 1230600 -410.28575 -410.28575 2.5040234 1.7044921 2.7409742 3.066604 -410.28575 0 1230700 -410.28576 -410.28576 -0.85564996 2.056987 -1.8069891 -2.8169478 -410.28576 0 1230800 -410.28576 -410.28576 -0.32839201 -0.55126862 0.0068595412 -0.44076694 -410.28576 0 1230900 -410.28576 -410.28576 -0.12044814 -0.13130918 -0.10401749 -0.12601774 -410.28576 0 1231000 -410.28576 -410.28576 -6.8792987e-05 0.010382354 0.0052208726 -0.015809606 -410.28576 0 1231100 -410.28576 -410.28576 -0.00016255443 0.00012191818 0.00085580244 -0.0014653839 -410.28576 0 1231200 -410.28576 -410.28576 2.2024806e-06 6.1643013e-07 1.1574235e-06 4.8335883e-06 -410.28576 0 1231300 -410.28576 -410.28576 3.1851439e-08 3.6118003e-08 3.8406727e-08 2.1029587e-08 -410.28576 0 1231337 -410.28576 -410.28576 -2.5862855e-08 -3.5591431e-08 -3.8177994e-08 -3.8191391e-09 -410.28576 0 Loop time of 0.77422 on 1 procs for 844 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 = -410.283765569 -410.285756151 -410.285756151 Force two-norm initial, final = 0.603995 4.57411e-11 Force max component initial, final = 0.537051 3.26659e-11 Final line search alpha, max atom move = 1 3.26659e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 81.76 Neigh | 0.035932 | 0.035932 | 0.035932 | 0.0 | 4.64 Comm | 0.026078 | 0.026078 | 0.026078 | 0.0 | 3.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.12 Other | | 0.07813 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1231337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231337 -410.21864 -410.21864 184.27372 -267.53664 65.696957 754.66084 -410.21864 0 1231400 -410.2214 -410.2214 -24.934719 -30.866319 -54.382534 10.444695 -410.2214 0 1231500 -410.22145 -410.22145 -0.45984545 0.93075343 -1.1202581 -1.1900317 -410.22145 0 1231600 -410.22145 -410.22145 -0.39267535 0.70633481 -1.4633118 -0.4210491 -410.22145 0 1231700 -410.22145 -410.22145 0.029835254 -0.025364982 0.086533516 0.028337229 -410.22145 0 1231800 -410.22145 -410.22145 -0.00011228522 0.00054224514 -0.00018367148 -0.00069542933 -410.22145 0 1231804 -410.22145 -410.22145 -6.4000226e-06 -1.2147492e-05 1.7131608e-05 -2.4184184e-05 -410.22145 0 Loop time of 0.433758 on 1 procs for 467 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 = -410.218639801 -410.221447531 -410.221447531 Force two-norm initial, final = 0.723325 2.4437e-07 Force max component initial, final = 0.645738 5.45233e-08 Final line search alpha, max atom move = 1 5.45233e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34431 | 0.34431 | 0.34431 | 0.0 | 79.38 Neigh | 0.031874 | 0.031874 | 0.031874 | 0.0 | 7.35 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 3.42 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.04211 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 1231804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231804 -410.14895 -410.14895 211.23591 -266.85577 81.240575 819.32292 -410.14895 0 1231900 -410.15215 -410.15215 4.078557 13.838418 10.86694 -12.469687 -410.15215 0 1232000 -410.15215 -410.15215 0.37384234 0.32099732 0.19065989 0.6098698 -410.15215 0 1232100 -410.15215 -410.15215 0.12567975 0.087957713 0.030994256 0.25808727 -410.15215 0 1232200 -410.15215 -410.15215 -0.078141959 -0.073915711 0.29512099 -0.45563115 -410.15215 0 1232300 -410.15215 -410.15215 -0.0097531116 0.0022888859 -0.017357204 -0.014191016 -410.15215 0 1232400 -410.15215 -410.15215 -6.6841462e-05 -3.7132554e-05 2.1547098e-05 -0.00018493893 -410.15215 0 1232500 -410.15215 -410.15215 -4.4166327e-05 0.00014772907 -5.9791366e-05 -0.00022043668 -410.15215 0 1232600 -410.15215 -410.15215 -3.0141373e-08 -3.7727936e-07 3.0907126e-07 -2.2216014e-08 -410.15215 0 1232666 -410.15215 -410.15215 -6.876114e-08 -8.0281829e-08 -6.5910198e-08 -6.0091393e-08 -410.15215 0 Loop time of 0.746279 on 1 procs for 862 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 = -410.148952187 -410.152153728 -410.152153728 Force two-norm initial, final = 0.779164 1.02801e-10 Force max component initial, final = 0.701167 6.87329e-11 Final line search alpha, max atom move = 1 6.87329e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62406 | 0.62406 | 0.62406 | 0.0 | 83.62 Neigh | 0.021888 | 0.021888 | 0.021888 | 0.0 | 2.93 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 3.23 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.12 Other | | 0.07516 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1232666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232666 -410.08071 -410.08071 229.54939 -233.59484 87.545303 834.6977 -410.08071 0 1232700 -410.08379 -410.08379 -15.615093 -18.467593 24.419626 -52.797312 -410.08379 0 1232800 -410.08388 -410.08388 -6.8811683 -9.2583417 -3.26168 -8.1234832 -410.08388 0 1232900 -410.08388 -410.08388 0.58264534 0.20709324 0.64181608 0.8990267 -410.08388 0 1232951 -410.08388 -410.08388 -0.012727355 -0.0033398269 -0.015793482 -0.019048757 -410.08388 0 Loop time of 0.26841 on 1 procs for 285 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 = -410.0807085 -410.0838823 -410.0838823 Force two-norm initial, final = 0.78327 6.14972e-05 Force max component initial, final = 0.714444 1.63018e-05 Final line search alpha, max atom move = 1 1.63018e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20829 | 0.20829 | 0.20829 | 0.0 | 77.60 Neigh | 0.02506 | 0.02506 | 0.02506 | 0.0 | 9.34 Comm | 0.0093818 | 0.0093818 | 0.0093818 | 0.0 | 3.50 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.11 Other | | 0.0253 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 48 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 : 1232951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232951 -410.01873 -410.01873 239.205 -170.12463 85.884777 801.85486 -410.01873 0 1233000 -410.02147 -410.02147 6.3631178 -3.3588037 19.115324 3.3328327 -410.02147 0 1233100 -410.02153 -410.02153 1.3911237 1.6672867 1.3801482 1.1259361 -410.02153 0 1233200 -410.02153 -410.02153 0.011981617 0.027870329 0.066218047 -0.058143524 -410.02153 0 1233300 -410.02153 -410.02153 -0.002883623 -0.001951004 0.0038200463 -0.010519911 -410.02153 0 1233400 -410.02153 -410.02153 -2.3820552e-05 5.6344605e-07 -6.421936e-07 -7.1382908e-05 -410.02153 0 1233500 -410.02153 -410.02153 7.3385526e-09 5.6940137e-09 4.6026499e-10 1.5861379e-08 -410.02153 0 1233551 -410.02153 -410.02153 -4.1894552e-09 -3.0462076e-09 -3.6620552e-10 -9.1559525e-09 -410.02153 0 Loop time of 0.563319 on 1 procs for 600 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 = -410.01873235 -410.021529267 -410.021529267 Force two-norm initial, final = 0.739931 1.23806e-11 Force max component initial, final = 0.686462 7.83735e-12 Final line search alpha, max atom move = 1 7.83735e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4598 | 0.4598 | 0.4598 | 0.0 | 81.62 Neigh | 0.02639 | 0.02639 | 0.02639 | 0.0 | 4.68 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05744 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 54 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 : 1233551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233551 -409.96629 -409.96629 236.553 -90.715615 78.768953 721.60567 -409.96629 0 1233600 -409.96842 -409.96842 -42.142695 -84.745081 -44.457292 2.7742883 -409.96842 0 1233700 -409.96848 -409.96848 0.25451088 -0.27176039 0.93538262 0.099910413 -409.96848 0 1233800 -409.96848 -409.96848 0.0053698349 0.01168797 -0.0073252782 0.011746813 -409.96848 0 1233864 -409.96848 -409.96848 0.0024694699 0.002699734 0.0016440134 0.0030646622 -409.96848 0 Loop time of 0.296611 on 1 procs for 313 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 = -409.966292075 -409.968479587 -409.968479587 Force two-norm initial, final = 0.655925 3.93286e-06 Force max component initial, final = 0.617885 2.62394e-06 Final line search alpha, max atom move = 1 2.62394e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23202 | 0.23202 | 0.23202 | 0.0 | 78.22 Neigh | 0.025601 | 0.025601 | 0.025601 | 0.0 | 8.63 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 3.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.13 Other | | 0.02825 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1233864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233864 -409.92508 -409.92508 210.85088 -31.875602 64.738967 599.68926 -409.92508 0 1233900 -409.92648 -409.92648 -18.270334 -20.528943 -26.41177 -7.8702897 -409.92648 0 1234000 -409.92655 -409.92655 0.10792984 4.4102461 -8.0013211 3.9148645 -409.92655 0 1234100 -409.92655 -409.92655 -0.81176773 1.3611038 -2.0290477 -1.7673592 -409.92655 0 1234200 -409.92655 -409.92655 -0.0027853182 0.024251485 -0.038522599 0.0059151602 -409.92655 0 1234300 -409.92655 -409.92655 0.00028434216 0.00039462051 -4.7537879e-05 0.00050594385 -409.92655 0 1234400 -409.92655 -409.92655 -8.3488676e-08 -1.1333262e-07 -4.5148278e-08 -9.1985128e-08 -409.92655 0 1234500 -409.92655 -409.92655 1.0053032e-08 1.5501506e-08 6.2546189e-09 8.4029722e-09 -409.92655 0 1234523 -409.92655 -409.92655 -1.989556e-09 -1.747208e-09 -2.024151e-09 -2.1973092e-09 -409.92655 0 Loop time of 0.59788 on 1 procs for 659 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 = -409.925079977 -409.926550254 -409.926550254 Force two-norm initial, final = 0.540672 4.79856e-12 Force max component initial, final = 0.513596 1.88176e-12 Final line search alpha, max atom move = 1 1.88176e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49446 | 0.49446 | 0.49446 | 0.0 | 82.70 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 4.01 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 3.27 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05904 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1234523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234523 -409.89564 -409.89564 159.49772 -16.457148 44.566372 450.38393 -409.89564 0 1234600 -409.89643 -409.89643 -3.5497421 -4.9268359 7.5587879 -13.281178 -409.89643 0 1234700 -409.89644 -409.89644 -0.48625463 -0.35312565 -0.11005703 -0.99558121 -409.89644 0 1234800 -409.89644 -409.89644 0.0014914909 -0.048514786 0.018110316 0.034878943 -409.89644 0 1234900 -409.89644 -409.89644 -7.1864309e-05 -0.00024639994 -5.2178815e-05 8.298583e-05 -409.89644 0 1234906 -409.89644 -409.89644 -0.00036545176 -0.0026484713 0.0035402528 -0.0019881368 -409.89644 0 Loop time of 0.471332 on 1 procs for 383 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 = -409.895642697 -409.896439058 -409.896439058 Force two-norm initial, final = 0.404111 4.16885e-06 Force max component initial, final = 0.385795 3.033e-06 Final line search alpha, max atom move = 1 3.033e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39721 | 0.39721 | 0.39721 | 0.0 | 84.27 Neigh | 0.018167 | 0.018167 | 0.018167 | 0.0 | 3.85 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 2.46 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.09 Other | | 0.04388 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1234906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234906 -409.87825 -409.87825 100.85928 -15.27874 25.023235 292.83336 -409.87825 0 1235000 -409.87856 -409.87856 -2.6945149 -2.405209 -4.6558109 -1.0225249 -409.87856 0 1235100 -409.87856 -409.87856 0.26560422 0.26572361 0.2435849 0.28750415 -409.87856 0 1235200 -409.87856 -409.87856 -0.040267194 -0.03494275 -0.041199223 -0.044659609 -409.87856 0 1235300 -409.87856 -409.87856 1.1085732e-05 1.8314861e-05 8.0670937e-06 6.8752407e-06 -409.87856 0 1235394 -409.87856 -409.87856 4.5191616e-10 2.3917814e-08 -5.584305e-09 -1.6977761e-08 -409.87856 0 Loop time of 0.460272 on 1 procs for 488 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 = -409.878254305 -409.87856007 -409.87856007 Force two-norm initial, final = 0.2609 3.31529e-11 Force max component initial, final = 0.250873 2.04928e-11 Final line search alpha, max atom move = 1 2.04928e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35237 | 0.35237 | 0.35237 | 0.0 | 76.56 Neigh | 0.035632 | 0.035632 | 0.035632 | 0.0 | 7.74 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 3.01 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.10 Other | | 0.05785 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1235394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235394 -409.87332 -409.87332 53.834105 11.730809 10.481613 139.28989 -409.87332 0 1235400 -409.87335 -409.87335 5.0604504 3.7239291 8.6851191 2.772303 -409.87335 0 1235500 -409.87338 -409.87338 -0.51477024 -1.0083196 -0.25915704 -0.2768341 -409.87338 0 1235600 -409.87338 -409.87338 -0.45428543 -0.90408371 0.012065711 -0.47083831 -409.87338 0 1235700 -409.87338 -409.87338 -0.3473118 -0.54994014 -0.32431347 -0.16768177 -409.87338 0 1235800 -409.87338 -409.87338 0.015433631 -0.014308574 0.024500951 0.036108518 -409.87338 0 1235900 -409.87338 -409.87338 0.0019929474 0.0019438602 -0.00035256693 0.004387549 -409.87338 0 1236000 -409.87338 -409.87338 0.00027625039 0.00047295111 -0.00016108455 0.00051688461 -409.87338 0 1236100 -409.87338 -409.87338 -2.6046309e-05 -2.6773443e-05 -2.6605614e-05 -2.475987e-05 -409.87338 0 1236182 -409.87338 -409.87338 3.1992252e-08 4.0904006e-08 1.2362979e-08 4.2709771e-08 -409.87338 0 Loop time of 1.04561 on 1 procs for 788 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 = -409.873324322 -409.873378211 -409.873378211 Force two-norm initial, final = 0.122583 6.72812e-11 Force max component initial, final = 0.119341 3.65926e-11 Final line search alpha, max atom move = 1 3.65926e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86731 | 0.86731 | 0.86731 | 0.0 | 82.95 Neigh | 0.0072484 | 0.0072484 | 0.0072484 | 0.0 | 0.69 Comm | 0.036362 | 0.036362 | 0.036362 | 0.0 | 3.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.1337 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1236182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236182 -409.88088 -409.88088 10.017646 47.776631 -2.2011273 -15.522565 -409.88088 0 1236200 -409.88091 -409.88091 -0.55512332 -0.19460763 -2.1029068 0.63214453 -409.88091 0 1236300 -409.88091 -409.88091 -0.32416912 0.17567148 -0.51673724 -0.63144159 -409.88091 0 1236400 -409.88091 -409.88091 -0.2164359 0.036520738 -0.30671774 -0.37911069 -409.88091 0 1236500 -409.88091 -409.88091 -0.049302978 0.005762898 -0.1265815 -0.027090329 -409.88091 0 1236600 -409.88091 -409.88091 -0.00047066382 -0.0045747026 0.0044555196 -0.0012928084 -409.88091 0 1236700 -409.88091 -409.88091 -0.00012280254 -6.0930987e-05 -0.00021198439 -9.5492252e-05 -409.88091 0 1236800 -409.88091 -409.88091 -2.7132388e-08 -8.4133811e-08 1.4570662e-07 -1.4296997e-07 -409.88091 0 1236854 -409.88091 -409.88091 -1.0211266e-08 2.5048245e-08 -3.12863e-08 -2.4395742e-08 -409.88091 0 Loop time of 0.537568 on 1 procs for 672 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 = -409.880877055 -409.88090901 -409.88090901 Force two-norm initial, final = 0.0508669 4.06352e-11 Force max component initial, final = 0.0409361 2.68072e-11 Final line search alpha, max atom move = 1 2.68072e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46044 | 0.46044 | 0.46044 | 0.0 | 85.65 Neigh | 0.003154 | 0.003154 | 0.003154 | 0.0 | 0.59 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 3.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.13 Other | | 0.05585 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1236854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236854 -409.90025 -409.90025 -50.352355 51.272996 -18.166006 -184.16406 -409.90025 0 1236900 -409.9005 -409.9005 -4.1350435 -6.5287941 -4.8251485 -1.0511878 -409.9005 0 1237000 -409.9005 -409.9005 -1.6743032 -3.8681133 -0.52269641 -0.63209989 -409.9005 0 1237100 -409.9005 -409.9005 -2.1380111 -2.8384463 -3.6503119 0.074724934 -409.9005 0 1237200 -409.9005 -409.9005 -1.27437 -0.075392311 -2.2343174 -1.5134004 -409.9005 0 1237300 -409.9005 -409.9005 -0.031431618 -0.054143279 -0.01123729 -0.028914284 -409.9005 0 1237400 -409.9005 -409.9005 -0.0027593085 -0.0064932248 -0.0025559121 0.00077121151 -409.9005 0 1237500 -409.9005 -409.9005 -0.00082388155 -0.0005003616 -0.001514843 -0.00045644001 -409.9005 0 1237600 -409.9005 -409.9005 -1.5317799e-06 -2.275521e-07 -5.1270757e-06 7.5928822e-07 -409.9005 0 1237655 -409.9005 -409.9005 -9.2493061e-09 -9.8181139e-09 -8.581369e-09 -9.3484356e-09 -409.9005 0 Loop time of 0.902327 on 1 procs for 801 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 = -409.900245869 -409.900501332 -409.900501332 Force two-norm initial, final = 0.178558 1.6129e-11 Force max component initial, final = 0.157796 8.41169e-12 Final line search alpha, max atom move = 1 8.41169e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77388 | 0.77388 | 0.77388 | 0.0 | 85.76 Neigh | 0.0078712 | 0.0078712 | 0.0078712 | 0.0 | 0.87 Comm | 0.036924 | 0.036924 | 0.036924 | 0.0 | 4.09 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.08264 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1237655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237655 -409.93078 -409.93078 -122.66825 33.454897 -38.129661 -363.32999 -409.93078 0 1237700 -409.9315 -409.9315 18.973618 30.87946 1.3584271 24.682967 -409.9315 0 1237800 -409.93153 -409.93153 0.01714227 2.1008326 -3.5437573 1.4943515 -409.93153 0 1237900 -409.93153 -409.93153 -2.4527599 -1.6723156 -1.6726584 -4.0133058 -409.93153 0 1238000 -409.93153 -409.93153 -0.35455727 -0.24999676 -0.25894835 -0.55472668 -409.93153 0 1238100 -409.93153 -409.93153 -0.026387637 -0.048294043 -0.017971678 -0.012897191 -409.93153 0 1238128 -409.93153 -409.93153 -0.0010008467 0.013189509 -0.0061332751 -0.010058774 -409.93153 0 Loop time of 0.556716 on 1 procs for 473 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 = -409.93078427 -409.93153253 -409.93153253 Force two-norm initial, final = 0.333946 1.52998e-05 Force max component initial, final = 0.311294 1.12988e-05 Final line search alpha, max atom move = 1 1.12988e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42791 | 0.42791 | 0.42791 | 0.0 | 76.86 Neigh | 0.059119 | 0.059119 | 0.059119 | 0.0 | 10.62 Comm | 0.02993 | 0.02993 | 0.02993 | 0.0 | 5.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.03917 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1238128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238128 -409.97236 -409.97236 -181.15034 43.503682 -55.48167 -531.47302 -409.97236 0 1238200 -409.97379 -409.97379 -0.2636979 -3.2770591 -2.5292792 5.0152446 -409.97379 0 1238300 -409.9738 -409.9738 -0.4173583 -0.77449386 -1.5006115 1.0230304 -409.9738 0 1238400 -409.9738 -409.9738 -0.56769243 -0.54016964 -1.0697559 -0.093151778 -409.9738 0 1238500 -409.9738 -409.9738 -0.0028647737 -0.0022904748 -0.0010468461 -0.0052570003 -409.9738 0 1238535 -409.9738 -409.9738 0.0010046847 0.00045053651 -0.018115396 0.020678914 -409.9738 0 Loop time of 0.481797 on 1 procs for 407 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 = -409.97235872 -409.973799372 -409.973799372 Force two-norm initial, final = 0.483744 2.37133e-05 Force max component initial, final = 0.455302 1.77161e-05 Final line search alpha, max atom move = 1 1.77161e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38359 | 0.38359 | 0.38359 | 0.0 | 79.62 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 4.09 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 4.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.10 Other | | 0.05422 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1238535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238535 -410.02463 -410.02463 -213.11102 92.790427 -65.436845 -666.68666 -410.02463 0 1238600 -410.02678 -410.02678 -1.3122112 2.0860608 -5.5001844 -0.52250995 -410.02678 0 1238700 -410.02681 -410.02681 6.8382398 7.6055249 8.9203018 3.9888927 -410.02681 0 1238800 -410.02681 -410.02681 0.012768281 0.12303774 -0.057345673 -0.027387227 -410.02681 0 1238801 -410.02681 -410.02681 -0.0014799125 -0.0068291861 0.0010242938 0.0013651548 -410.02681 0 Loop time of 0.288384 on 1 procs for 266 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 = -410.024633735 -410.026808048 -410.026808048 Force two-norm initial, final = 0.607606 2.82262e-05 Force max component initial, final = 0.57104 5.98269e-06 Final line search alpha, max atom move = 1 5.98269e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21817 | 0.21817 | 0.21817 | 0.0 | 75.65 Neigh | 0.036223 | 0.036223 | 0.036223 | 0.0 | 12.56 Comm | 0.0092778 | 0.0092778 | 0.0092778 | 0.0 | 3.22 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.11 Other | | 0.02434 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1238801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238801 -410.08604 -410.08604 -224.91588 152.10618 -69.756782 -757.09702 -410.08604 0 1238900 -410.08882 -410.08882 -5.6221685 -11.846881 -0.21460217 -4.8050222 -410.08882 0 1239000 -410.08883 -410.08883 -0.7888495 -1.1377212 -1.1001055 -0.12872181 -410.08883 0 1239100 -410.08883 -410.08883 -1.0315143 -1.1191681 -1.2115635 -0.76381126 -410.08883 0 1239200 -410.08883 -410.08883 -0.16278875 0.17165893 -0.77978164 0.11975645 -410.08883 0 1239300 -410.08883 -410.08883 -0.0017469326 -0.0026229948 -0.00059835694 -0.002019446 -410.08883 0 1239385 -410.08883 -410.08883 0.0006514686 0.0014750915 0.0017954726 -0.0013161583 -410.08883 0 Loop time of 0.644876 on 1 procs for 584 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 = -410.086044364 -410.0888315 -410.0888315 Force two-norm initial, final = 0.695282 2.29723e-06 Force max component initial, final = 0.648351 1.53729e-06 Final line search alpha, max atom move = 1 1.53729e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51623 | 0.51623 | 0.51623 | 0.0 | 80.05 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 5.35 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 3.07 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.07348 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1239385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239385 -410.15339 -410.15339 -225.60578 194.77544 -71.236566 -800.3562 -410.15339 0 1239400 -410.15617 -410.15617 -133.34733 -46.353682 -4.1119258 -349.57637 -410.15617 0 1239500 -410.15653 -410.15653 1.2684759 9.2242218 -16.297951 10.879157 -410.15653 0 1239600 -410.15654 -410.15654 -3.3815727 -1.1275746 -3.5919735 -5.4251702 -410.15654 0 1239700 -410.15654 -410.15654 -0.052931637 0.86550542 -1.5631167 0.53881637 -410.15654 0 1239800 -410.15654 -410.15654 0.003713132 -0.0064649208 0.016761487 0.00084283022 -410.15654 0 1239900 -410.15654 -410.15654 0.00056506765 0.00046930227 0.00061693955 0.00060896114 -410.15654 0 1240000 -410.15654 -410.15654 3.3570786e-07 2.4599677e-06 -2.9986334e-06 1.5457893e-06 -410.15654 0 1240100 -410.15654 -410.15654 1.410563e-08 4.6731763e-08 7.4670427e-08 -7.9085301e-08 -410.15654 0 1240200 -410.15654 -410.15654 -1.5912144e-08 -2.8021022e-08 -1.2001453e-08 -7.7139584e-09 -410.15654 0 1240213 -410.15654 -410.15654 3.4813791e-09 6.2462464e-09 8.0796137e-09 -3.8817229e-09 -410.15654 0 Loop time of 0.881815 on 1 procs for 828 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 = -410.153387102 -410.156536647 -410.156536647 Force two-norm initial, final = 0.740875 1.42073e-11 Force max component initial, final = 0.685256 6.91647e-12 Final line search alpha, max atom move = 1 6.91647e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72342 | 0.72342 | 0.72342 | 0.0 | 82.04 Neigh | 0.032106 | 0.032106 | 0.032106 | 0.0 | 3.64 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 4.90 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.11 Other | | 0.08199 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 67 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 : 1240213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240213 -410.22192 -410.22192 -214.69166 219.24529 -68.377406 -794.94287 -410.22192 0 1240300 -410.22503 -410.22503 -37.378987 -62.038516 -61.731987 11.633541 -410.22503 0 1240400 -410.22505 -410.22505 0.80504544 0.66646842 1.2842974 0.46437051 -410.22505 0 1240500 -410.22505 -410.22505 1.0959825 1.8645377 0.95715379 0.46625594 -410.22505 0 1240600 -410.22506 -410.22506 0.58855679 0.37718546 0.58248722 0.80599769 -410.22506 0 1240700 -410.22506 -410.22506 -0.090411671 -0.030564563 -0.34413875 0.1034683 -410.22506 0 1240800 -410.22506 -410.22506 -0.0094317814 -0.010571078 -0.013169765 -0.0045545017 -410.22506 0 1240900 -410.22506 -410.22506 -0.00062283729 -0.0070137314 -0.0012353858 0.0063806053 -410.22506 0 1241000 -410.22506 -410.22506 8.636019e-08 -3.7584293e-06 -1.4613903e-06 5.4789002e-06 -410.22506 0 1241100 -410.22506 -410.22506 -2.9860564e-10 -7.7633655e-09 2.0293435e-08 -1.3425887e-08 -410.22506 0 1241123 -410.22506 -410.22506 3.4568368e-08 4.0833892e-08 4.6639192e-08 1.623202e-08 -410.22506 0 Loop time of 0.859556 on 1 procs for 910 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 = -410.221916463 -410.225055514 -410.225055514 Force two-norm initial, final = 0.740874 5.88534e-11 Force max component initial, final = 0.680483 3.9918e-11 Final line search alpha, max atom move = 1 3.9918e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69962 | 0.69962 | 0.69962 | 0.0 | 81.39 Neigh | 0.051652 | 0.051652 | 0.051652 | 0.0 | 6.01 Comm | 0.026893 | 0.026893 | 0.026893 | 0.0 | 3.13 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.08028 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 116 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 : 1241123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241123 -410.28557 -410.28557 -190.1942 223.2532 -60.688705 -733.1471 -410.28557 0 1241200 -410.28822 -410.28822 -1.871675 -2.7451724 -2.7988649 -0.070987587 -410.28822 0 1241300 -410.28824 -410.28824 0.61271719 0.6493287 1.7021837 -0.51336083 -410.28824 0 1241400 -410.28824 -410.28824 0.93274686 -0.75149471 2.1305632 1.4191721 -410.28824 0 1241500 -410.28824 -410.28824 -0.049543201 -0.067282524 -0.091143101 0.0097960233 -410.28824 0 1241600 -410.28824 -410.28824 -0.040048243 -0.022041882 -0.059385492 -0.038717354 -410.28824 0 1241700 -410.28824 -410.28824 -0.0010284731 -0.0041739757 -0.003785748 0.0048743044 -410.28824 0 1241800 -410.28824 -410.28824 -9.7556155e-05 -9.2656888e-05 7.9692969e-05 -0.00027970455 -410.28824 0 1241900 -410.28824 -410.28824 -2.5574583e-07 -3.095184e-07 -4.1290674e-07 -4.4812356e-08 -410.28824 0 1242000 -410.28824 -410.28824 -4.6931608e-09 -6.5960976e-10 -1.3333996e-08 -8.5877228e-11 -410.28824 0 1242009 -410.28824 -410.28824 2.1706911e-09 3.511556e-09 2.129079e-09 8.7143837e-10 -410.28824 0 Loop time of 0.680329 on 1 procs for 886 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 = -410.285574959 -410.288240664 -410.288240664 Force two-norm initial, final = 0.687247 4.78299e-12 Force max component initial, final = 0.627467 3.00413e-12 Final line search alpha, max atom move = 1 3.00413e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56983 | 0.56983 | 0.56983 | 0.0 | 83.76 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 2.87 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 3.30 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.13 Other | | 0.06746 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1242009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242009 -410.33737 -410.33737 -149.32756 201.31124 -49.531837 -599.7621 -410.33737 0 1242100 -410.33911 -410.33911 -28.575859 -36.430688 -22.315236 -26.981652 -410.33911 0 1242200 -410.33912 -410.33912 1.3311589 0.35465178 0.52626985 3.112555 -410.33912 0 1242300 -410.33912 -410.33912 0.93375802 1.9379847 1.4436129 -0.5803235 -410.33912 0 1242400 -410.33912 -410.33912 0.091487675 0.17291122 -0.061999539 0.16355134 -410.33912 0 1242471 -410.33912 -410.33912 -0.031539996 -0.066969955 -0.025561356 -0.0020886774 -410.33912 0 Loop time of 0.391194 on 1 procs for 462 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 = -410.337367767 -410.339124907 -410.339124907 Force two-norm initial, final = 0.565928 6.4264e-05 Force max component initial, final = 0.513225 5.72865e-05 Final line search alpha, max atom move = 1 5.72865e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 78.76 Neigh | 0.03329 | 0.03329 | 0.03329 | 0.0 | 8.51 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.38 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.12 Other | | 0.03606 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 1242471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242471 -410.37027 -410.37027 -91.381846 149.91071 -37.769536 -386.28672 -410.37027 0 1242500 -410.37093 -410.37093 -3.882408 -22.410233 -15.055793 25.818802 -410.37093 0 1242600 -410.37098 -410.37098 1.4312562 4.4984856 0.31486897 -0.51958591 -410.37098 0 1242700 -410.37098 -410.37098 2.3981951 0.87308213 4.3123388 2.0091642 -410.37098 0 1242800 -410.37098 -410.37098 1.2253514 1.0760919 2.3434471 0.25651526 -410.37098 0 1242900 -410.37098 -410.37098 0.0097237742 0.032503214 0.039529785 -0.042861676 -410.37098 0 1243000 -410.37098 -410.37098 0.0034243737 0.012172265 0.011404259 -0.013303403 -410.37098 0 1243100 -410.37098 -410.37098 -0.00014625811 5.3977197e-05 -0.00030451215 -0.00018823938 -410.37098 0 1243200 -410.37098 -410.37098 -5.853157e-08 6.2113658e-07 3.0492743e-07 -1.1016587e-06 -410.37098 0 1243300 -410.37098 -410.37098 1.5473994e-08 4.3560688e-08 7.1826386e-09 -4.3213451e-09 -410.37098 0 Loop time of 0.710736 on 1 procs for 829 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 = -410.370268164 -410.370980961 -410.370980961 Force two-norm initial, final = 0.36976 4.09157e-11 Force max component initial, final = 0.330509 3.72616e-11 Final line search alpha, max atom move = 1 3.72616e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59619 | 0.59619 | 0.59619 | 0.0 | 83.88 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 3.29 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 3.01 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.11 Other | | 0.06887 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1243300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243300 -410.37894 -410.37894 -19.773291 73.338496 -26.57313 -106.08524 -410.37894 0 1243400 -410.37901 -410.37901 -1.1936385 -4.5008394 1.1549741 -0.23505031 -410.37901 0 1243500 -410.37901 -410.37901 -0.39488771 -0.041032009 -0.38144855 -0.76218256 -410.37901 0 1243600 -410.37901 -410.37901 -0.43664638 -0.39174966 -0.78426061 -0.13392886 -410.37901 0 1243700 -410.37901 -410.37901 0.052865281 -0.20854054 0.070343572 0.29679281 -410.37901 0 1243800 -410.37901 -410.37901 0.00065082452 -0.0072630325 -0.00029923755 0.0095147437 -410.37901 0 1243900 -410.37901 -410.37901 6.9688168e-05 -0.00086496292 0.00060079315 0.00047323427 -410.37901 0 1244000 -410.37901 -410.37901 9.1374253e-06 -5.4221509e-05 2.0831874e-05 6.0801911e-05 -410.37901 0 1244100 -410.37901 -410.37901 2.0982385e-08 1.1944517e-08 4.533111e-08 5.6715269e-09 -410.37901 0 1244107 -410.37901 -410.37901 -1.5998995e-09 -1.0066888e-09 -3.1024789e-09 -6.9053065e-10 -410.37901 0 Loop time of 0.635194 on 1 procs for 807 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 = -410.378938377 -410.379014383 -410.379014383 Force two-norm initial, final = 0.116882 4.95669e-12 Force max component initial, final = 0.0907602 2.65433e-12 Final line search alpha, max atom move = 1 2.65433e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5467 | 0.5467 | 0.5467 | 0.0 | 86.07 Neigh | 0.0090194 | 0.0090194 | 0.0090194 | 0.0 | 1.42 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 3.08 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.059 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1244107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244107 -410.36159 -410.36159 56.691917 -17.179216 -14.974524 202.22949 -410.36159 0 1244200 -410.36187 -410.36187 -1.764574 -5.9868926 -2.210752 2.9039225 -410.36187 0 1244300 -410.36187 -410.36187 1.90415 5.134425 -0.56948856 1.1475136 -410.36187 0 1244400 -410.36187 -410.36187 0.028190931 0.08785312 0.072192646 -0.075472972 -410.36187 0 1244500 -410.36187 -410.36187 -0.16392402 -0.023387473 -0.22106436 -0.24732024 -410.36187 0 1244600 -410.36187 -410.36187 -6.2575668e-05 -0.0002894281 -0.00053102855 0.00063272964 -410.36187 0 1244700 -410.36187 -410.36187 2.4264632e-07 2.0258027e-07 1.9300935e-07 3.3234934e-07 -410.36187 0 1244794 -410.36187 -410.36187 -1.3593396e-08 -2.7308725e-08 -1.3047614e-09 -1.2166701e-08 -410.36187 0 Loop time of 0.515833 on 1 procs for 687 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 = -410.361593444 -410.36187278 -410.36187278 Force two-norm initial, final = 0.187531 3.07704e-11 Force max component initial, final = 0.173013 2.33654e-11 Final line search alpha, max atom move = 1 2.33654e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4323 | 0.4323 | 0.4323 | 0.0 | 83.81 Neigh | 0.016741 | 0.016741 | 0.016741 | 0.0 | 3.25 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 3.29 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.0491 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1244794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244794 -410.32069 -410.32069 124.0184 -109.72525 -2.7793929 484.55983 -410.32069 0 1244800 -410.3216 -410.3216 12.785985 66.348123 -7.5534561 -20.436712 -410.3216 0 1244900 -410.32193 -410.32193 -6.9718441 -4.1156904 -10.960051 -5.839791 -410.32193 0 1245000 -410.32194 -410.32194 -0.85478396 -1.2111903 -0.30630953 -1.0468521 -410.32194 0 1245100 -410.32194 -410.32194 -0.71304088 -1.3689811 -0.058766416 -0.71137516 -410.32194 0 1245200 -410.32194 -410.32194 -0.0990369 -0.84043697 -0.10223028 0.64555655 -410.32194 0 1245300 -410.32194 -410.32194 -0.00084089358 -0.00023204434 -0.00057193223 -0.0017187042 -410.32194 0 1245382 -410.32194 -410.32194 0.00032027142 -4.431141e-05 0.0010701676 -6.5041875e-05 -410.32194 0 Loop time of 0.4603 on 1 procs for 588 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 = -410.320694379 -410.321935831 -410.321935831 Force two-norm initial, final = 0.449388 9.56722e-07 Force max component initial, final = 0.414573 9.15677e-07 Final line search alpha, max atom move = 1 9.15677e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37845 | 0.37845 | 0.37845 | 0.0 | 82.22 Neigh | 0.020618 | 0.020618 | 0.020618 | 0.0 | 4.48 Comm | 0.015643 | 0.015643 | 0.015643 | 0.0 | 3.40 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04491 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 1245382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245382 -410.26181 -410.26181 172.15368 -190.92088 10.780992 696.60092 -410.26181 0 1245400 -410.264 -410.264 -35.932224 -46.290294 -34.138113 -27.368266 -410.264 0 1245500 -410.26423 -410.26423 0.089905641 0.99868024 0.090003173 -0.81896649 -410.26423 0 1245600 -410.26423 -410.26423 0.33317438 0.88815594 0.024449628 0.086917572 -410.26423 0 1245700 -410.26423 -410.26423 0.069640592 -0.092815907 0.16700611 0.13473157 -410.26423 0 1245800 -410.26423 -410.26423 0.03850924 0.024947108 0.10948302 -0.018902412 -410.26423 0 1245900 -410.26423 -410.26423 0.00058167197 -0.00035918261 0.0016370072 0.00046719133 -410.26423 0 1245962 -410.26423 -410.26423 -1.7568231e-06 -1.5174521e-05 4.5742205e-06 5.3298311e-06 -410.26423 0 Loop time of 0.499919 on 1 procs for 580 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261809689 -410.264234158 -410.264234158 Force two-norm initial, final = 0.651615 7.13729e-08 Force max component initial, final = 0.596046 2.41091e-08 Final line search alpha, max atom move = 1 2.41091e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41368 | 0.41368 | 0.41368 | 0.0 | 82.75 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 4.10 Comm | 0.015299 | 0.015299 | 0.015299 | 0.0 | 3.06 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04975 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1245962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245962 -410.19164 -410.19164 203.44271 -244.07489 26.835551 827.56748 -410.19164 0 1246000 -410.19485 -410.19485 122.73506 100.459 247.07442 20.671762 -410.19485 0 1246100 -410.19497 -410.19497 0.60192575 1.2591239 0.50651219 0.040141189 -410.19497 0 1246200 -410.19497 -410.19497 -1.369326 -1.1566617 -1.2723249 -1.6789915 -410.19497 0 1246300 -410.19497 -410.19497 0.5222255 0.093750438 0.87397895 0.59894713 -410.19497 0 1246400 -410.19497 -410.19497 0.031025081 -0.06006357 0.07992335 0.073215461 -410.19497 0 1246500 -410.19497 -410.19497 0.0023992953 0.0025431291 0.0015147085 0.0031400482 -410.19497 0 1246600 -410.19497 -410.19497 1.1619373e-05 3.4897545e-06 8.0424924e-05 -4.9056558e-05 -410.19497 0 1246700 -410.19497 -410.19497 -1.8483273e-07 -7.2030024e-08 1.547516e-06 -2.0299841e-06 -410.19497 0 1246752 -410.19497 -410.19497 -1.0203542e-08 -5.8731349e-08 5.0649322e-10 2.7614229e-08 -410.19497 0 Loop time of 0.594928 on 1 procs for 790 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 = -410.191643485 -410.194969265 -410.194969265 Force two-norm initial, final = 0.77828 5.65346e-11 Force max component initial, final = 0.708202 5.0281e-11 Final line search alpha, max atom move = 1 5.0281e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49486 | 0.49486 | 0.49486 | 0.0 | 83.18 Neigh | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.65 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.34 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.05765 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1246752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246752 -410.11675 -410.11675 226.72033 -257.42008 42.870594 894.71049 -410.11675 0 1246800 -410.12045 -410.12045 -14.967297 -2.545009 -31.025409 -11.331473 -410.12045 0 1246900 -410.12052 -410.12052 -5.0246203 -4.5520451 -2.0386055 -8.4832105 -410.12052 0 1247000 -410.12052 -410.12052 -0.14542574 -0.29165021 -0.30182182 0.15719482 -410.12052 0 1247100 -410.12052 -410.12052 -0.10011618 0.060266679 -0.1838776 -0.17673763 -410.12052 0 1247200 -410.12052 -410.12052 -0.13251014 -0.1899721 -0.071898629 -0.13565971 -410.12052 0 1247300 -410.12052 -410.12052 -0.0008415406 -0.00058012485 0.00027149355 -0.0022159905 -410.12052 0 1247400 -410.12052 -410.12052 -9.3454806e-07 -5.9195458e-06 1.1500611e-06 1.9658405e-06 -410.12052 0 1247500 -410.12052 -410.12052 2.0345867e-07 1.1892172e-06 -8.2982683e-08 -4.958585e-07 -410.12052 0 1247551 -410.12052 -410.12052 -1.5207038e-10 -5.9613922e-10 -5.2619543e-10 6.6612352e-10 -410.12052 0 Loop time of 0.63301 on 1 procs for 799 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 = -410.116752096 -410.120518352 -410.120518352 Force two-norm initial, final = 0.839744 3.0398e-12 Force max component initial, final = 0.765782 8.30995e-13 Final line search alpha, max atom move = 1 8.30995e-13 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52263 | 0.52263 | 0.52263 | 0.0 | 82.56 Neigh | 0.025385 | 0.025385 | 0.025385 | 0.0 | 4.01 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 3.38 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.12 Other | | 0.06267 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1247551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247551 -410.16433 -410.16433 -192.36078 -41.41867 14.457647 -550.12131 -410.16433 0 1247600 -410.16571 -410.16571 23.664989 12.321647 61.530672 -2.8573528 -410.16571 0 1247700 -410.16574 -410.16574 -1.0045297 -1.6902629 -1.233357 -0.089969238 -410.16574 0 1247800 -410.16574 -410.16574 -1.2417304 0.16462204 -1.5838633 -2.3059499 -410.16574 0 1247900 -410.16574 -410.16574 -0.28333538 -0.34060667 0.23623535 -0.74563483 -410.16574 0 1248000 -410.16574 -410.16574 -0.00054014511 -0.00029196638 0.0014210919 -0.0027495608 -410.16574 0 1248100 -410.16574 -410.16574 -1.9185753e-06 -2.7883031e-06 8.2824088e-07 -3.7956635e-06 -410.16574 0 1248200 -410.16574 -410.16574 -1.2541248e-08 -8.702741e-08 8.0698994e-08 -3.1295328e-08 -410.16574 0 1248213 -410.16574 -410.16574 8.5888232e-08 6.3465194e-08 1.5271877e-07 4.1480737e-08 -410.16574 0 Loop time of 0.506122 on 1 procs for 662 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 = -410.164329984 -410.165740293 -410.165740293 Force two-norm initial, final = 0.49571 2.09907e-10 Force max component initial, final = 0.470934 1.30708e-10 Final line search alpha, max atom move = 1 1.30708e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42107 | 0.42107 | 0.42107 | 0.0 | 83.20 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 3.53 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.38 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.04937 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1248213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248213 -410.09149 -410.09149 228.63137 -246.94511 74.565592 858.27363 -410.09149 0 1248300 -410.09488 -410.09488 -1.5197261 -2.1641601 -4.9318887 2.5368705 -410.09488 0 1248400 -410.09489 -410.09489 -0.4868772 -3.8872535 2.5714613 -0.14483934 -410.09489 0 1248500 -410.09489 -410.09489 -0.49536392 -1.8037125 0.65476892 -0.33714821 -410.09489 0 1248600 -410.09489 -410.09489 -0.034963799 -0.074419436 0.33335012 -0.36382208 -410.09489 0 1248700 -410.09489 -410.09489 -0.0067372451 0.0016151605 -0.040050776 0.018223881 -410.09489 0 1248800 -410.09489 -410.09489 -0.00046156443 -0.00048713396 -0.00019645525 -0.00070110408 -410.09489 0 1248900 -410.09489 -410.09489 -4.1445844e-07 -1.0113742e-06 5.2769966e-07 -7.5970081e-07 -410.09489 0 1249000 -410.09489 -410.09489 -9.5745642e-09 -1.6499982e-08 -1.7272302e-08 5.0485909e-09 -410.09489 0 1249058 -410.09489 -410.09489 -1.7693862e-08 -3.0435279e-08 1.654346e-09 -2.4300652e-08 -410.09489 0 Loop time of 0.64454 on 1 procs for 845 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 = -410.091488955 -410.09488735 -410.09488735 Force two-norm initial, final = 0.806408 3.60547e-11 Force max component initial, final = 0.734613 2.60609e-11 Final line search alpha, max atom move = 1 2.60609e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5337 | 0.5337 | 0.5337 | 0.0 | 82.80 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.92 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 3.38 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.13 Other | | 0.06279 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1249058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249058 -410.02528 -410.02528 241.17903 -196.68662 77.299722 842.92398 -410.02528 0 1249100 -410.02832 -410.02832 8.8472556 1.0871576 11.933704 13.520905 -410.02832 0 1249200 -410.0284 -410.0284 -0.50973769 -2.4186242 1.3334951 -0.44408397 -410.0284 0 1249300 -410.0284 -410.0284 -0.33403171 0.081122727 0.1640838 -1.2473017 -410.0284 0 1249400 -410.0284 -410.0284 0.043574073 0.1101573 0.23901999 -0.21845507 -410.0284 0 1249437 -410.0284 -410.0284 -0.035020404 0.033492256 -0.089502868 -0.049050599 -410.0284 0 Loop time of 0.30883 on 1 procs for 379 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 = -410.025275538 -410.028404276 -410.028404276 Force two-norm initial, final = 0.780667 0.000101046 Force max component initial, final = 0.721609 7.66344e-05 Final line search alpha, max atom move = 1 7.66344e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24383 | 0.24383 | 0.24383 | 0.0 | 78.95 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 8.09 Comm | 0.010856 | 0.010856 | 0.010856 | 0.0 | 3.52 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.11 Other | | 0.02874 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1249437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249437 -409.96769 -409.96769 243.23186 -123.07656 73.598494 779.17365 -409.96769 0 1249500 -409.97022 -409.97022 0.90198616 13.089323 12.997323 -23.380688 -409.97022 0 1249600 -409.97026 -409.97026 2.8896303 4.0146017 3.9207776 0.73351144 -409.97026 0 1249700 -409.97026 -409.97026 0.99128412 0.24899361 1.531363 1.1934957 -409.97026 0 1249800 -409.97026 -409.97026 -1.5160417 -1.3011826 -1.8081011 -1.4388414 -409.97026 0 1249900 -409.97026 -409.97026 -0.00043597652 -0.00034452956 -0.0013751075 0.00041170746 -409.97026 0 1250000 -409.97026 -409.97026 0.00022133464 0.00019389111 0.00014379203 0.00032632079 -409.97026 0 1250100 -409.97026 -409.97026 1.036151e-07 5.2171816e-07 1.1293884e-06 -1.3402612e-06 -409.97026 0 1250162 -409.97026 -409.97026 1.4446422e-08 6.4719845e-08 2.988327e-08 -5.1263848e-08 -409.97026 0 Loop time of 0.580375 on 1 procs for 725 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 = -409.967688114 -409.970259327 -409.970259327 Force two-norm initial, final = 0.710713 7.60579e-11 Force max component initial, final = 0.667168 5.54345e-11 Final line search alpha, max atom move = 1 5.54345e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47664 | 0.47664 | 0.47664 | 0.0 | 82.13 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 4.46 Comm | 0.019882 | 0.019882 | 0.019882 | 0.0 | 3.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05716 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 66 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 : 1250162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250162 -409.92094 -409.92094 226.68179 -54.221237 64.016985 670.24963 -409.92094 0 1250200 -409.92273 -409.92273 -26.880135 13.42496 -54.163961 -39.901406 -409.92273 0 1250300 -409.92279 -409.92279 2.1031342 3.7805577 1.0518595 1.4769854 -409.92279 0 1250400 -409.92279 -409.92279 -0.17242143 0.31130627 -1.1304954 0.30192483 -409.92279 0 1250500 -409.92279 -409.92279 -1.0539721 -0.56877951 -1.1948465 -1.3982904 -409.92279 0 1250600 -409.92279 -409.92279 0.0017192878 -0.026965099 0.03322954 -0.0011065779 -409.92279 0 1250700 -409.92279 -409.92279 9.9156149e-06 1.986541e-05 0.00030521352 -0.00029533208 -409.92279 0 1250734 -409.92279 -409.92279 1.7824822e-06 9.9260314e-06 -4.2653728e-06 -3.132119e-07 -409.92279 0 Loop time of 0.449773 on 1 procs for 572 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 = -409.920943182 -409.922794815 -409.922794815 Force two-norm initial, final = 0.605114 2.34182e-08 Force max component initial, final = 0.574021 8.50314e-09 Final line search alpha, max atom move = 1 8.50314e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37443 | 0.37443 | 0.37443 | 0.0 | 83.25 Neigh | 0.015849 | 0.015849 | 0.015849 | 0.0 | 3.52 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 3.29 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04405 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1250734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250734 -409.88585 -409.88585 184.22774 -22.359008 47.408789 527.63344 -409.88585 0 1250800 -409.88695 -409.88695 -1.7933372 -4.6853694 0.71421185 -1.408854 -409.88695 0 1250900 -409.88696 -409.88696 -0.32129308 -1.5238782 0.053493146 0.50650582 -409.88696 0 1251000 -409.88696 -409.88696 -0.46148055 -0.53503306 -1.2623705 0.41296189 -409.88696 0 1251100 -409.88696 -409.88696 0.05059744 -0.29929322 0.63063951 -0.17955396 -409.88696 0 1251200 -409.88696 -409.88696 0.0036316176 0.0038800608 0.0048623494 0.0021524425 -409.88696 0 1251300 -409.88696 -409.88696 0.0034895798 0.0027103371 0.0040603383 0.0036980642 -409.88696 0 1251400 -409.88696 -409.88696 0.00010610565 -8.3055599e-05 -0.00049337329 0.00089474585 -409.88696 0 1251500 -409.88696 -409.88696 2.8299294e-07 2.5406444e-07 2.7926128e-07 3.156531e-07 -409.88696 0 1251506 -409.88696 -409.88696 3.5097031e-09 1.7516503e-08 -1.5044735e-07 1.4345995e-07 -409.88696 0 Loop time of 0.578589 on 1 procs for 772 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 = -409.885849271 -409.886964562 -409.886964562 Force two-norm initial, final = 0.47394 4.09318e-10 Force max component initial, final = 0.451969 1.28895e-10 Final line search alpha, max atom move = 1 1.28895e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48564 | 0.48564 | 0.48564 | 0.0 | 83.94 Neigh | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.00 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 3.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.13 Other | | 0.05573 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1251506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251506 -409.86263 -409.86263 125.45064 -21.782965 28.554505 369.58038 -409.86263 0 1251600 -409.86314 -409.86314 -1.4937229 0.36229454 6.6210804 -11.464544 -409.86314 0 1251700 -409.86314 -409.86314 -0.15486472 -1.0945056 0.86169171 -0.23178023 -409.86314 0 1251800 -409.86314 -409.86314 1.0385863 1.2280704 0.99595503 0.8917335 -409.86314 0 1251900 -409.86314 -409.86314 -0.026160621 -0.0013715625 -0.054981421 -0.02212888 -409.86314 0 1252000 -409.86314 -409.86314 -2.2387914e-05 -1.9206001e-05 -2.7062137e-05 -2.0895605e-05 -409.86314 0 1252100 -409.86314 -409.86314 -2.9085244e-09 9.7979958e-09 -6.5661587e-09 -1.195741e-08 -409.86314 0 1252104 -409.86314 -409.86314 3.5023331e-08 1.9187144e-07 -1.4731837e-07 6.0516918e-08 -409.86314 0 Loop time of 0.460196 on 1 procs for 598 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 = -409.862627504 -409.863142873 -409.863142873 Force two-norm initial, final = 0.33041 2.35456e-10 Force max component initial, final = 0.316632 1.64405e-10 Final line search alpha, max atom move = 1 1.64405e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38468 | 0.38468 | 0.38468 | 0.0 | 83.59 Neigh | 0.014693 | 0.014693 | 0.014693 | 0.0 | 3.19 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 3.33 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.13 Other | | 0.04482 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1252104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252104 -409.8517 -409.8517 73.137962 -7.3310914 14.347293 212.39768 -409.8517 0 1252200 -409.85184 -409.85184 2.0820586 1.8535379 -0.44191602 4.8345539 -409.85184 0 1252300 -409.85184 -409.85184 -0.024151799 0.51746092 -0.37501423 -0.21490208 -409.85184 0 1252400 -409.85184 -409.85184 0.00026911806 0.00032581399 0.00033819142 0.00014334876 -409.85184 0 1252500 -409.85184 -409.85184 4.6054075e-08 8.6310098e-07 -7.5628653e-07 3.1347769e-08 -409.85184 0 1252563 -409.85184 -409.85184 -4.2246998e-08 -8.2514742e-08 -4.2841213e-08 -1.3850402e-09 -409.85184 0 Loop time of 0.364219 on 1 procs for 459 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 = -409.851698891 -409.851844841 -409.851844841 Force two-norm initial, final = 0.187785 8.00219e-11 Force max component initial, final = 0.181989 7.07064e-11 Final line search alpha, max atom move = 1 7.07064e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30502 | 0.30502 | 0.30502 | 0.0 | 83.75 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 2.97 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 3.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.0357 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1252563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252563 -409.85343 -409.85343 31.87834 32.684828 4.1376486 58.812544 -409.85343 0 1252600 -409.85345 -409.85345 -1.7607781 -1.7982041 -1.4958061 -1.9883241 -409.85345 0 1252700 -409.85345 -409.85345 -0.003567215 -0.26979951 0.27214426 -0.013046402 -409.85345 0 1252800 -409.85345 -409.85345 -0.050847452 -0.026726676 -0.054501635 -0.071314046 -409.85345 0 1252900 -409.85345 -409.85345 -0.003362204 -0.0098097859 0.004233774 -0.0045106002 -409.85345 0 1253000 -409.85345 -409.85345 6.4374747e-07 3.8428024e-05 -7.752668e-06 -2.8744114e-05 -409.85345 0 1253028 -409.85345 -409.85345 0.00020735161 0.00024703919 0.0001510702 0.00022394543 -409.85345 0 Loop time of 0.367449 on 1 procs for 465 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 = -409.85343387 -409.853447666 -409.853447666 Force two-norm initial, final = 0.0593366 3.14061e-07 Force max component initial, final = 0.0503955 2.11686e-07 Final line search alpha, max atom move = 1 2.11686e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31388 | 0.31388 | 0.31388 | 0.0 | 85.42 Neigh | 0.00335 | 0.00335 | 0.00335 | 0.0 | 0.91 Comm | 0.011983 | 0.011983 | 0.011983 | 0.0 | 3.26 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.0377 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1253028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253028 -409.86744 -409.86744 -17.473031 57.67167 -7.0927509 -102.99801 -409.86744 0 1253100 -409.86755 -409.86755 -1.747903 -0.39681669 -1.8536306 -2.9932617 -409.86755 0 1253200 -409.86755 -409.86755 -2.2006372 -3.9426296 -2.2019095 -0.45737244 -409.86755 0 1253300 -409.86755 -409.86755 -0.98516208 -1.6734846 -0.022551834 -1.2594499 -409.86755 0 1253400 -409.86755 -409.86755 0.17255711 1.8329919 0.36319381 -1.6785143 -409.86755 0 1253500 -409.86755 -409.86755 -0.038812725 -0.050339589 0.17115301 -0.2372516 -409.86755 0 1253600 -409.86755 -409.86755 -0.00074384483 -0.0020490442 0.00092250187 -0.0011049921 -409.86755 0 1253700 -409.86755 -409.86755 -1.9975689e-05 -0.00013289955 -0.00040487897 0.00047785145 -409.86755 0 1253800 -409.86755 -409.86755 7.5273379e-08 7.4904021e-08 7.2917016e-08 7.7999101e-08 -409.86755 0 1253900 -409.86755 -409.86755 9.1934e-10 9.6579995e-09 -8.1674642e-09 1.2674846e-09 -409.86755 0 1253940 -409.86755 -409.86755 -1.029543e-08 -2.1452725e-08 -4.8513457e-09 -4.5822184e-09 -409.86755 0 Loop time of 0.688411 on 1 procs for 912 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 = -409.867439741 -409.867554304 -409.867554304 Force two-norm initial, final = 0.112187 1.9971e-11 Force max component initial, final = 0.0882593 1.83819e-11 Final line search alpha, max atom move = 1 1.83819e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5878 | 0.5878 | 0.5878 | 0.0 | 85.39 Neigh | 0.0087192 | 0.0087192 | 0.0087192 | 0.0 | 1.27 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 3.22 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.13 Other | | 0.06867 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1253940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253940 -409.89285 -409.89285 -85.971634 46.040482 -23.393527 -280.56186 -409.89285 0 1254000 -409.89332 -409.89332 -14.701208 -6.058456 -20.4129 -17.632268 -409.89332 0 1254100 -409.89333 -409.89333 -2.2916197 -3.9548416 -1.4197138 -1.5003036 -409.89333 0 1254200 -409.89333 -409.89333 -0.46265298 -0.39578963 -0.82022015 -0.17194915 -409.89333 0 1254300 -409.89333 -409.89333 -0.0002429883 0.00034822094 0.00034426144 -0.0014214473 -409.89333 0 1254400 -409.89333 -409.89333 6.8201564e-07 9.2152574e-06 1.27169e-06 -8.4409005e-06 -409.89333 0 1254500 -409.89333 -409.89333 8.2389282e-09 1.7717713e-08 -1.13877e-08 1.8386772e-08 -409.89333 0 1254522 -409.89333 -409.89333 7.6168837e-09 -2.5517599e-08 1.9156601e-08 2.9211649e-08 -409.89333 0 Loop time of 0.457059 on 1 procs for 582 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 = -409.892847239 -409.893328174 -409.893328174 Force two-norm initial, final = 0.261185 3.91636e-11 Force max component initial, final = 0.240409 2.50317e-11 Final line search alpha, max atom move = 1 2.50317e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 83.13 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 3.77 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.32 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04405 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 42 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 : 1254522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254522 -409.92926 -409.92926 -156.07433 34.907219 -41.908823 -461.22137 -409.92926 0 1254600 -409.93034 -409.93034 -11.675579 4.0026517 -6.9323227 -32.097065 -409.93034 0 1254700 -409.93037 -409.93037 4.6027892 3.7528968 2.1227887 7.9326821 -409.93037 0 1254800 -409.93037 -409.93037 -0.5702409 0.47777782 -2.0226314 -0.16586913 -409.93037 0 1254900 -409.93037 -409.93037 -1.8299525 -1.5675758 -2.774542 -1.1477398 -409.93037 0 1255000 -409.93037 -409.93037 0.0012912851 -0.0075735177 0.0011946196 0.010252754 -409.93037 0 1255100 -409.93037 -409.93037 0.0012437935 0.0011445898 -1.1643636e-06 0.0025879551 -409.93037 0 1255200 -409.93037 -409.93037 0.00024492394 0.00016312554 0.00026662711 0.00030501916 -409.93037 0 1255300 -409.93037 -409.93037 1.6095534e-08 -2.205921e-08 8.8151712e-09 6.1530641e-08 -409.93037 0 1255344 -409.93037 -409.93037 1.8052018e-08 5.8766569e-08 -1.1556763e-08 6.946247e-09 -409.93037 0 Loop time of 0.65556 on 1 procs for 822 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 = -409.929260744 -409.930367806 -409.930367806 Force two-norm initial, final = 0.419974 5.3083e-11 Force max component initial, final = 0.395179 5.03425e-11 Final line search alpha, max atom move = 1 5.03425e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5372 | 0.5372 | 0.5372 | 0.0 | 81.95 Neigh | 0.032972 | 0.032972 | 0.032972 | 0.0 | 5.03 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 3.34 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.06255 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 1255344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255344 -409.97672 -409.97672 -204.64626 61.911233 -55.205617 -620.64438 -409.97672 0 1255400 -409.97857 -409.97857 -5.4565678 4.9488402 3.337727 -24.65627 -409.97857 0 1255500 -409.9786 -409.9786 0.037138802 0.64329948 -0.070584483 -0.46129859 -409.9786 0 1255600 -409.9786 -409.9786 0.072210386 0.065813342 0.35298359 -0.20216578 -409.9786 0 1255700 -409.9786 -409.9786 -0.00012065613 -0.003470649 0.00026477104 0.0028439095 -409.9786 0 1255800 -409.9786 -409.9786 0.00010422503 0.0015652491 -0.0014161444 0.00016357042 -409.9786 0 1255900 -409.9786 -409.9786 3.1326599e-07 3.5922309e-07 3.2722751e-07 2.5334739e-07 -409.9786 0 1256000 -409.9786 -409.9786 8.4214517e-09 2.8264219e-08 2.180886e-09 -5.1807496e-09 -409.9786 0 1256023 -409.9786 -409.9786 -1.531286e-08 2.509535e-08 -3.5553401e-08 -3.548053e-08 -409.9786 0 Loop time of 0.567887 on 1 procs for 679 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976723848 -409.978598862 -409.978598862 Force two-norm initial, final = 0.562935 4.91465e-11 Force max component initial, final = 0.531696 3.04521e-11 Final line search alpha, max atom move = 1 3.04521e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 83.73 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 3.75 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 3.18 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.11 Other | | 0.05227 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1256023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256023 -410.03459 -410.03459 -228.01687 116.92437 -61.288602 -739.68637 -410.03459 0 1256100 -410.03715 -410.03715 23.367547 11.594432 26.902289 31.605922 -410.03715 0 1256200 -410.0372 -410.0372 3.5928704 2.8681458 3.4358875 4.4745779 -410.0372 0 1256300 -410.0372 -410.0372 0.39299703 -1.1404407 0.94308373 1.3763481 -410.0372 0 1256400 -410.0372 -410.0372 -0.36800402 -0.34632653 -0.41230931 -0.34537621 -410.0372 0 1256500 -410.0372 -410.0372 -4.9414481e-05 0.00018479434 0.00012043092 -0.00045346871 -410.0372 0 1256600 -410.0372 -410.0372 -1.7344771e-05 -7.0693828e-05 -4.5007622e-05 6.3667137e-05 -410.0372 0 1256700 -410.0372 -410.0372 6.6490455e-07 7.3313707e-07 -1.2729726e-06 2.5345492e-06 -410.0372 0 1256800 -410.0372 -410.0372 4.8081056e-08 2.1970752e-09 -5.8122988e-08 2.0016908e-07 -410.0372 0 1256879 -410.0372 -410.0372 -1.9577749e-08 -1.535952e-08 -2.6317127e-08 -1.7056601e-08 -410.0372 0 Loop time of 0.67413 on 1 procs for 856 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 = -410.034590112 -410.037199373 -410.037199373 Force two-norm initial, final = 0.673693 3.01041e-11 Force max component initial, final = 0.633556 2.25365e-11 Final line search alpha, max atom move = 1 2.25365e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56449 | 0.56449 | 0.56449 | 0.0 | 83.74 Neigh | 0.020924 | 0.020924 | 0.020924 | 0.0 | 3.10 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 3.27 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.12 Other | | 0.06567 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 52 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 : 1256879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256879 -410.10067 -410.10067 -234.899 168.67137 -63.060267 -810.30809 -410.10067 0 1256900 -410.1035 -410.1035 105.18604 128.92941 84.095157 102.53356 -410.1035 0 1257000 -410.10381 -410.10381 16.137431 34.184157 0.038935641 14.1892 -410.10381 0 1257100 -410.10382 -410.10382 -0.028602483 2.0287543 -0.83354351 -1.2810182 -410.10382 0 1257200 -410.10382 -410.10382 0.0077108728 0.17343969 -0.13611788 -0.014189194 -410.10382 0 1257300 -410.10382 -410.10382 -0.00012926765 0.00092119687 -0.00017764204 -0.0011313578 -410.10382 0 1257368 -410.10382 -410.10382 -2.0423621e-05 -0.00050292823 -0.00035683839 0.00079849576 -410.10382 0 Loop time of 0.376201 on 1 procs for 489 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 = -410.100669706 -410.103823436 -410.103823436 Force two-norm initial, final = 0.743627 8.952e-07 Force max component initial, final = 0.693898 6.83891e-07 Final line search alpha, max atom move = 1 6.83891e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30309 | 0.30309 | 0.30309 | 0.0 | 80.57 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 6.86 Comm | 0.012788 | 0.012788 | 0.012788 | 0.0 | 3.40 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.11 Other | | 0.03402 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1257368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257368 -410.17108 -410.17108 -229.81419 203.45916 -61.00491 -831.89681 -410.17108 0 1257400 -410.17429 -410.17429 143.82096 178.20045 98.631207 154.63121 -410.17429 0 1257500 -410.17446 -410.17446 0.98694512 2.4857801 2.4286695 -1.9536143 -410.17446 0 1257600 -410.17446 -410.17446 1.6955215 1.8255642 0.62590206 2.6350981 -410.17446 0 1257700 -410.17446 -410.17446 0.77876262 1.5912093 0.85070293 -0.10562438 -410.17446 0 1257800 -410.17446 -410.17446 0.021916523 -0.15181265 0.11143029 0.10613193 -410.17446 0 1257900 -410.17446 -410.17446 -0.0017215988 -0.011179908 0.00098704103 0.0050280706 -410.17446 0 1258000 -410.17446 -410.17446 -3.348467e-05 -3.2533771e-05 -3.9481971e-05 -2.8438267e-05 -410.17446 0 1258100 -410.17446 -410.17446 -8.5326396e-07 -2.5465757e-06 1.7266833e-06 -1.7398995e-06 -410.17446 0 1258181 -410.17446 -410.17446 -5.3193342e-09 -1.1641085e-08 -7.4023896e-09 3.085472e-09 -410.17446 0 Loop time of 0.647664 on 1 procs for 813 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 = -410.171079103 -410.174459879 -410.174459879 Force two-norm initial, final = 0.768998 1.54037e-11 Force max component initial, final = 0.712233 9.96236e-12 Final line search alpha, max atom move = 1 9.96236e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 81.57 Neigh | 0.036121 | 0.036121 | 0.036121 | 0.0 | 5.58 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 3.37 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.13 Other | | 0.06045 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 87 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 : 1258181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258181 -410.24047 -410.24047 -212.70385 219.7389 -54.813805 -803.03666 -410.24047 0 1258200 -410.24333 -410.24333 -0.76126831 -101.27616 57.458084 41.534276 -410.24333 0 1258300 -410.24365 -410.24365 1.4164261 0.17237726 7.2533102 -3.1764092 -410.24365 0 1258400 -410.24365 -410.24365 0.43356616 -0.21644534 1.3109135 0.20623035 -410.24365 0 1258500 -410.24365 -410.24365 0.10661779 0.009170711 -0.24497326 0.55565591 -410.24365 0 1258600 -410.24365 -410.24365 -0.65046951 -0.29219252 -1.0710713 -0.58814471 -410.24365 0 1258700 -410.24365 -410.24365 -0.24454639 0.03325165 -0.54921919 -0.21767164 -410.24365 0 1258800 -410.24365 -410.24365 -0.021755736 -0.0093518104 -0.026192187 -0.02972321 -410.24365 0 1258900 -410.24365 -410.24365 0.0048760521 0.063824823 0.00014390238 -0.049340569 -410.24365 0 1259000 -410.24365 -410.24365 1.361642e-05 -0.00010629199 7.1759431e-05 7.5381816e-05 -410.24365 0 1259100 -410.24365 -410.24365 -2.1080459e-08 -2.4609462e-07 2.289072e-07 -4.6053951e-08 -410.24365 0 1259194 -410.24365 -410.24365 -6.5806162e-09 -6.1813688e-09 -6.3777575e-09 -7.1827222e-09 -410.24365 0 Loop time of 0.809655 on 1 procs for 1013 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 = -410.240469901 -410.243654934 -410.243654934 Force two-norm initial, final = 0.746761 1.10859e-11 Force max component initial, final = 0.687384 6.14956e-12 Final line search alpha, max atom move = 1 6.14956e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67582 | 0.67582 | 0.67582 | 0.0 | 83.47 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 3.33 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 3.32 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.12 Other | | 0.07878 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 64 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 : 1259194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259194 -410.30236 -410.30236 -183.16986 210.70357 -46.095142 -714.118 -410.30236 0 1259200 -410.30414 -410.30414 64.641734 32.312926 87.515847 74.09643 -410.30414 0 1259300 -410.30487 -410.30487 -2.7128527 -3.1136585 3.6554896 -8.6803891 -410.30487 0 1259400 -410.30487 -410.30487 0.073843188 0.32005879 -0.017254485 -0.081274743 -410.30487 0 1259500 -410.30487 -410.30487 0.027414878 -0.079003789 0.11620047 0.045047955 -410.30487 0 1259600 -410.30487 -410.30487 0.0031295451 0.017849824 0.037783657 -0.046244845 -410.30487 0 1259700 -410.30487 -410.30487 -0.0075080215 -0.018638387 -0.011104058 0.0072183807 -410.30487 0 1259800 -410.30487 -410.30487 -0.0041607445 -0.0050480091 -0.0032821344 -0.00415209 -410.30487 0 1259834 -410.30487 -410.30487 0.0021295458 0.00022400755 0.0043091755 0.0018554544 -410.30487 0 Loop time of 0.481631 on 1 procs for 640 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 = -410.302362288 -410.304874029 -410.304874029 Force two-norm initial, final = 0.666676 4.58172e-06 Force max component initial, final = 0.611159 3.68747e-06 Final line search alpha, max atom move = 1 3.68747e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39416 | 0.39416 | 0.39416 | 0.0 | 81.84 Neigh | 0.026807 | 0.026807 | 0.026807 | 0.0 | 5.57 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 3.34 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04389 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1259834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259834 -410.34968 -410.34968 -138.83825 171.39132 -37.289798 -550.61626 -410.34968 0 1259900 -410.35111 -410.35111 -6.7038101 -9.3384886 -21.160789 10.387847 -410.35111 0 1260000 -410.35115 -410.35115 0.51905917 1.166254 1.163948 -0.77302445 -410.35115 0 1260100 -410.35115 -410.35115 0.2659773 0.50867928 0.21676842 0.0724842 -410.35115 0 1260200 -410.35115 -410.35115 0.18179387 0.49421046 0.3611851 -0.31001393 -410.35115 0 1260300 -410.35115 -410.35115 -0.0023848987 -0.0031909132 -0.001850161 -0.0021136218 -410.35115 0 1260400 -410.35115 -410.35115 2.9872309e-06 -4.2405754e-05 0.0001970703 -0.00014570285 -410.35115 0 1260500 -410.35115 -410.35115 9.5562044e-09 -1.3014855e-06 1.3832825e-07 1.1918259e-06 -410.35115 0 1260600 -410.35115 -410.35115 6.9181661e-08 -3.6909454e-07 7.390856e-07 -1.6244609e-07 -410.35115 0 1260632 -410.35115 -410.35115 -5.3555356e-10 -1.516067e-09 -2.0390215e-09 1.9484278e-09 -410.35115 0 Loop time of 0.637537 on 1 procs for 798 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 = -410.349680944 -410.35115065 -410.35115065 Force two-norm initial, final = 0.515424 7.31691e-12 Force max component initial, final = 0.471156 1.74463e-12 Final line search alpha, max atom move = 1 1.74463e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52355 | 0.52355 | 0.52355 | 0.0 | 82.12 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 4.76 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 3.39 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.12 Other | | 0.06106 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 74 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 : 1260632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260632 -410.3759 -410.3759 -78.711001 103.28635 -29.461257 -309.9581 -410.3759 0 1260700 -410.37635 -410.37635 8.8935991 17.346182 13.484516 -4.1499005 -410.37635 0 1260800 -410.37636 -410.37636 3.0583072 5.4869135 1.3012908 2.3867174 -410.37636 0 1260900 -410.37636 -410.37636 1.6349902 3.2825338 -0.27047952 1.8929165 -410.37636 0 1261000 -410.37636 -410.37636 0.39833375 0.27965072 0.88671644 0.028634097 -410.37636 0 1261100 -410.37636 -410.37636 -0.18296196 0.030042905 0.02073492 -0.59966372 -410.37636 0 1261200 -410.37636 -410.37636 -0.080958547 -0.11147245 -0.15541028 0.024007082 -410.37636 0 1261300 -410.37636 -410.37636 0.0058361662 -0.017578354 -0.013370794 0.048457646 -410.37636 0 1261400 -410.37636 -410.37636 5.3952193e-05 0.00029156023 -1.3619146e-05 -0.00011608451 -410.37636 0 1261500 -410.37636 -410.37636 3.3708132e-08 -1.4234433e-07 -1.2258438e-07 3.6605311e-07 -410.37636 0 1261538 -410.37636 -410.37636 -1.3842846e-08 -9.7032214e-09 3.367478e-09 -3.5192794e-08 -410.37636 0 Loop time of 0.683313 on 1 procs for 906 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 = -410.375897739 -410.376357443 -410.376357443 Force two-norm initial, final = 0.291858 4.57942e-11 Force max component initial, final = 0.265197 3.01135e-11 Final line search alpha, max atom move = 1 3.01135e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57816 | 0.57816 | 0.57816 | 0.0 | 84.61 Neigh | 0.015319 | 0.015319 | 0.015319 | 0.0 | 2.24 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 3.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.0666 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1261538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261538 -410.37682 -410.37682 -5.8079582 16.872893 -20.286094 -14.010674 -410.37682 0 1261600 -410.37685 -410.37685 -0.97068153 -0.15300724 -4.033362 1.2743247 -410.37685 0 1261700 -410.37686 -410.37686 -1.0562196 -0.93398146 0.58710948 -2.8217869 -410.37686 0 1261800 -410.37686 -410.37686 -0.21335315 -0.49733924 -0.00059830371 -0.14212191 -410.37686 0 1261900 -410.37686 -410.37686 -0.48743513 -1.0581422 -0.77358071 0.36941754 -410.37686 0 1262000 -410.37686 -410.37686 -0.0087267012 -0.0018154426 -0.019504663 -0.0048599979 -410.37686 0 1262100 -410.37686 -410.37686 -2.5126544e-05 -2.956454e-05 -3.0259631e-05 -1.5555461e-05 -410.37686 0 1262200 -410.37686 -410.37686 -1.2913998e-07 -2.0393383e-07 -2.0872612e-07 2.5239998e-08 -410.37686 0 1262300 -410.37686 -410.37686 6.1489188e-08 8.7955651e-08 1.2918833e-07 -3.2676415e-08 -410.37686 0 1262387 -410.37686 -410.37686 7.5269649e-09 1.2689301e-08 1.1056514e-08 -1.1649199e-09 -410.37686 0 Loop time of 0.627748 on 1 procs for 849 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 = -410.376816128 -410.376855672 -410.376855672 Force two-norm initial, final = 0.0356682 1.45765e-11 Force max component initial, final = 0.0173554 1.08559e-11 Final line search alpha, max atom move = 1 1.08559e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53912 | 0.53912 | 0.53912 | 0.0 | 85.88 Neigh | 0.00647 | 0.00647 | 0.00647 | 0.0 | 1.03 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.21 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.06107 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 14 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 : 1262387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262387 -410.35214 -410.35214 69.187689 -75.129676 -8.1169157 290.80966 -410.35214 0 1262400 -410.35255 -410.35255 -18.176909 24.102708 -33.267072 -45.366362 -410.35255 0 1262500 -410.35263 -410.35263 -2.3345015 3.4980029 -4.7289943 -5.7725132 -410.35263 0 1262600 -410.35263 -410.35263 -0.47368898 -0.33331424 -0.87779375 -0.20995894 -410.35263 0 1262700 -410.35263 -410.35263 -0.64602742 -1.2038435 0.34335344 -1.0775922 -410.35263 0 1262800 -410.35263 -410.35263 0.0021055166 -0.092028002 -0.053587468 0.15193202 -410.35263 0 1262900 -410.35263 -410.35263 -0.0081238282 -0.006596475 -0.0077988148 -0.0099761947 -410.35263 0 1263000 -410.35263 -410.35263 -1.0468948e-05 -6.9803549e-05 -0.00017704829 0.00021544499 -410.35263 0 1263100 -410.35263 -410.35263 1.3632353e-07 5.8193673e-07 9.9061419e-07 -1.1635803e-06 -410.35263 0 1263187 -410.35263 -410.35263 8.7991504e-09 1.1040502e-08 1.3326563e-08 2.0303866e-09 -410.35263 0 Loop time of 0.631007 on 1 procs for 800 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 = -410.352136839 -410.35263484 -410.35263484 Force two-norm initial, final = 0.27305 1.679e-11 Force max component initial, final = 0.248796 1.14018e-11 Final line search alpha, max atom move = 1 1.14018e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53547 | 0.53547 | 0.53547 | 0.0 | 84.86 Neigh | 0.012189 | 0.012189 | 0.012189 | 0.0 | 1.93 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 3.24 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06193 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1263187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263187 -410.30558 -410.30558 132.00887 -161.06193 6.8065017 550.28203 -410.30558 0 1263200 -410.3069 -410.3069 -2.9045996 52.140638 -3.920964 -56.933473 -410.3069 0 1263300 -410.30714 -410.30714 -1.1820349 -2.3341487 -1.9367648 0.72480869 -410.30714 0 1263400 -410.30714 -410.30714 0.66804063 -0.022568041 -0.0036468412 2.0303368 -410.30714 0 1263500 -410.30715 -410.30715 0.23462371 -0.046340794 -0.39254269 1.1427546 -410.30715 0 1263600 -410.30715 -410.30715 0.019258982 0.018676528 0.019751043 0.019349376 -410.30715 0 1263700 -410.30715 -410.30715 0.00013263714 0.00065722003 -0.00081891434 0.00055960573 -410.30715 0 1263800 -410.30715 -410.30715 3.6445696e-06 1.1508888e-05 -2.1523198e-06 1.5771403e-06 -410.30715 0 1263900 -410.30715 -410.30715 -1.2830231e-06 -5.0204331e-06 2.1365065e-06 -9.6514252e-07 -410.30715 0 1264000 -410.30715 -410.30715 -3.0958945e-09 -2.0279539e-09 -6.1783923e-09 -1.0813373e-09 -410.30715 0 1264097 -410.30715 -410.30715 8.6282932e-09 -5.1087366e-09 1.2858948e-08 1.8134668e-08 -410.30715 0 Loop time of 0.718579 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 = -410.305584637 -410.307145064 -410.307145064 Force two-norm initial, final = 0.51722 2.00103e-11 Force max component initial, final = 0.470809 1.55131e-11 Final line search alpha, max atom move = 1 1.55131e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60458 | 0.60458 | 0.60458 | 0.0 | 84.14 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.79 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.12 Other | | 0.06974 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1264097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264097 -410.24337 -410.24337 176.2107 -227.03322 24.554016 731.1113 -410.24337 0 1264100 -410.24407 -410.24407 275.39111 311.28798 -431.68308 946.56842 -410.24407 0 1264200 -410.24601 -410.24601 -0.4744155 -0.78027242 -1.5671524 0.92417828 -410.24601 0 1264300 -410.24601 -410.24601 -1.2497612 -1.6676928 -2.0335499 -0.04804094 -410.24601 0 1264400 -410.24601 -410.24601 -1.7760025 -0.4693485 -4.0728405 -0.78581846 -410.24601 0 1264500 -410.24601 -410.24601 0.037798825 0.1134543 0.041773408 -0.04183123 -410.24601 0 1264600 -410.24601 -410.24601 0.13019906 0.2150366 0.14458806 0.03097253 -410.24601 0 1264700 -410.24601 -410.24601 0.0024271189 -0.012365038 -0.06364817 0.083294565 -410.24601 0 1264800 -410.24601 -410.24601 -0.003305111 -0.065646222 0.1454692 -0.089738314 -410.24601 0 1264900 -410.24601 -410.24601 7.3565937e-05 -3.1604941e-05 0.00012233238 0.00012997037 -410.24601 0 1264926 -410.24601 -410.24601 2.9003925e-05 3.1740025e-05 2.7687434e-05 2.7584317e-05 -410.24601 0 Loop time of 0.63255 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 = -410.243365533 -410.246014216 -410.246014216 Force two-norm initial, final = 0.690292 6.06629e-08 Force max component initial, final = 0.625587 2.71692e-08 Final line search alpha, max atom move = 1 2.71692e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52717 | 0.52717 | 0.52717 | 0.0 | 83.34 Neigh | 0.024673 | 0.024673 | 0.024673 | 0.0 | 3.90 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.05891 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1264926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264926 -410.17229 -410.17229 206.18024 -259.89723 42.931765 835.50617 -410.17229 0 1265000 -410.17562 -410.17562 -7.3360478 -10.421226 -13.485976 1.8990588 -410.17562 0 1265100 -410.17566 -410.17566 0.60034432 -0.025585611 0.65607378 1.1705448 -410.17566 0 1265200 -410.17566 -410.17566 -0.10737476 -0.18578798 0.79728104 -0.93361733 -410.17566 0 1265300 -410.17566 -410.17566 -0.030603885 -0.10800673 -0.0053461787 0.021541255 -410.17566 0 1265400 -410.17566 -410.17566 0.0037514276 -0.064269037 0.031648335 0.043874985 -410.17566 0 1265500 -410.17566 -410.17566 0.00031682098 0.0034365132 0.0012389604 -0.0037250106 -410.17566 0 1265600 -410.17566 -410.17566 8.9627749e-06 -0.00012321274 8.0299602e-05 6.9801466e-05 -410.17566 0 1265700 -410.17566 -410.17566 -3.4172276e-08 -6.7893355e-07 -7.9051885e-07 1.3669356e-06 -410.17566 0 1265800 -410.17566 -410.17566 5.9935889e-10 -5.0998268e-10 2.0834082e-09 2.2465115e-10 -410.17566 0 1265813 -410.17566 -410.17566 5.5041519e-09 8.7828135e-09 3.0734914e-09 4.6561507e-09 -410.17566 0 Loop time of 0.700745 on 1 procs for 887 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 = -410.172292518 -410.175661291 -410.175661291 Force two-norm initial, final = 0.789479 9.13127e-12 Force max component initial, final = 0.715012 7.51935e-12 Final line search alpha, max atom move = 1 7.51935e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5873 | 0.5873 | 0.5873 | 0.0 | 83.81 Neigh | 0.023184 | 0.023184 | 0.023184 | 0.0 | 3.31 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 3.31 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.06606 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1265813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265813 -410.0988 -410.0988 229.03063 -254.03627 57.572255 883.5559 -410.0988 0 1265900 -410.10241 -410.10241 -51.514038 -63.099285 -56.330491 -35.112336 -410.10241 0 1266000 -410.10243 -410.10243 0.40994807 1.5718183 0.10530565 -0.44727973 -410.10243 0 1266100 -410.10243 -410.10243 0.13508412 -0.03236946 -0.028593126 0.46621494 -410.10243 0 1266200 -410.10243 -410.10243 -0.10799401 -0.076541378 -0.25486926 0.0074286219 -410.10243 0 1266300 -410.10243 -410.10243 -0.0053935116 0.0160595 -0.019485562 -0.012754473 -410.10243 0 1266400 -410.10243 -410.10243 -0.00017869438 0.0010802972 -0.00074745589 -0.00086892445 -410.10243 0 1266500 -410.10243 -410.10243 -2.5209999e-06 -6.6522769e-06 7.3479652e-06 -8.2586881e-06 -410.10243 0 1266600 -410.10243 -410.10243 5.3053137e-07 3.7479758e-07 5.5042039e-07 6.6637616e-07 -410.10243 0 1266693 -410.10243 -410.10243 -1.0220519e-08 -3.6576025e-08 2.1155686e-08 -1.5241217e-08 -410.10243 0 Loop time of 0.706331 on 1 procs for 880 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 = -410.098799525 -410.102431973 -410.102431973 Force two-norm initial, final = 0.82945 3.89131e-11 Force max component initial, final = 0.756254 3.13195e-11 Final line search alpha, max atom move = 1 3.13195e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59029 | 0.59029 | 0.59029 | 0.0 | 83.57 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 4.10 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 3.17 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.11 Other | | 0.06379 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1266693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266693 -410.02856 -410.02856 244.7576 -215.20053 65.248339 884.22499 -410.02856 0 1266700 -410.03113 -410.03113 -21.005969 -65.569645 -32.17087 34.722607 -410.03113 0 1266800 -410.03202 -410.03202 4.0988915 18.147322 -19.866299 14.015652 -410.03202 0 1266900 -410.03203 -410.03203 0.20846565 0.66445904 -0.46788455 0.42882247 -410.03203 0 1267000 -410.03203 -410.03203 0.42185314 0.9393253 0.087016221 0.2392179 -410.03203 0 1267100 -410.03203 -410.03203 0.16786115 -0.3898878 0.33693033 0.55654093 -410.03203 0 1267200 -410.03203 -410.03203 0.016717806 -0.10186264 0.060073922 0.09194214 -410.03203 0 1267221 -410.03203 -410.03203 -0.0077567518 -0.033514768 0.0055722313 0.0046722813 -410.03203 0 Loop time of 0.430146 on 1 procs for 528 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 = -410.028557829 -410.032033574 -410.032033574 Force two-norm initial, final = 0.820188 4.34539e-05 Force max component initial, final = 0.756967 2.87029e-05 Final line search alpha, max atom move = 1 2.87029e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34693 | 0.34693 | 0.34693 | 0.0 | 80.65 Neigh | 0.029208 | 0.029208 | 0.029208 | 0.0 | 6.79 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.039 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1267221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267221 -409.96598 -409.96598 249.84102 -151.63278 65.239647 835.91619 -409.96598 0 1267300 -409.96894 -409.96894 1.2805903 5.7646948 -24.698141 22.775217 -409.96894 0 1267400 -409.96896 -409.96896 -3.2702585 -1.6600453 -4.7204931 -3.4302371 -409.96896 0 1267500 -409.96896 -409.96896 -0.37569984 -0.61808735 -0.09553359 -0.41347857 -409.96896 0 1267600 -409.96896 -409.96896 0.36330986 0.55376261 0.47210987 0.064057117 -409.96896 0 1267700 -409.96896 -409.96896 -0.016436419 -0.075944278 0.25700247 -0.23036745 -409.96896 0 1267800 -409.96896 -409.96896 -0.0046176662 -0.015817466 -0.075510596 0.077475062 -409.96896 0 1267900 -409.96896 -409.96896 -0.0030962285 -0.0078610033 0.011363043 -0.012790726 -409.96896 0 1268000 -409.96896 -409.96896 3.9843491e-06 4.6363412e-06 3.6995203e-06 3.6171858e-06 -409.96896 0 1268050 -409.96896 -409.96896 -3.6622959e-07 -3.3164334e-07 -3.044077e-07 -4.6263774e-07 -409.96896 0 Loop time of 0.641497 on 1 procs for 829 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 = -409.965978966 -409.968958224 -409.968958224 Force two-norm initial, final = 0.764682 5.54989e-10 Force max component initial, final = 0.715757 3.96087e-10 Final line search alpha, max atom move = 1 3.96087e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53487 | 0.53487 | 0.53487 | 0.0 | 83.38 Neigh | 0.023175 | 0.023175 | 0.023175 | 0.0 | 3.61 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.28 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.13 Other | | 0.06138 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 59 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 : 1268050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268050 -409.9138 -409.9138 239.43594 -80.75969 59.232061 739.83546 -409.9138 0 1268100 -409.916 -409.916 -0.27449724 -4.8794789 -7.0620132 11.118 -409.916 0 1268200 -409.91607 -409.91607 -2.1567719 -1.6575601 -1.5323195 -3.2804362 -409.91607 0 1268300 -409.91607 -409.91607 -0.61577978 -1.3469927 -0.84136449 0.34101783 -409.91607 0 1268400 -409.91607 -409.91607 -0.63289413 -0.34869855 -1.2750217 -0.27496214 -409.91607 0 1268500 -409.91607 -409.91607 0.038713821 0.18435347 0.060001926 -0.12821393 -409.91607 0 1268534 -409.91607 -409.91607 0.0090447577 0.010538466 0.0048353245 0.011760482 -409.91607 0 Loop time of 0.389793 on 1 procs for 484 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 = -409.913800134 -409.91606593 -409.91606593 Force two-norm initial, final = 0.669117 1.69674e-05 Force max component initial, final = 0.633623 1.00713e-05 Final line search alpha, max atom move = 1 1.00713e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31569 | 0.31569 | 0.31569 | 0.0 | 80.99 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 6.13 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 3.45 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.0362 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1268534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268534 -409.87316 -409.87316 205.60745 -34.800754 46.485173 605.13792 -409.87316 0 1268600 -409.87461 -409.87461 -9.3795751 -26.348758 -2.392291 0.60232389 -409.87461 0 1268700 -409.87464 -409.87464 5.5209471 6.2687344 5.4010231 4.8930839 -409.87464 0 1268800 -409.87464 -409.87464 0.26155393 0.28084847 0.45053478 0.053278552 -409.87464 0 1268900 -409.87464 -409.87464 -0.017698716 -0.0079914271 -0.020796054 -0.024308666 -409.87464 0 1269000 -409.87464 -409.87464 -0.013506998 -0.0017234317 -0.048089808 0.0092922469 -409.87464 0 1269100 -409.87464 -409.87464 -2.5814105e-05 -4.4998133e-05 -6.8413015e-05 3.5968833e-05 -409.87464 0 1269200 -409.87464 -409.87464 -2.2179741e-06 -4.7554722e-06 -1.1552642e-07 -1.7829238e-06 -409.87464 0 1269300 -409.87464 -409.87464 -3.0880758e-09 -1.3111612e-07 1.0473092e-07 1.7120973e-08 -409.87464 0 1269328 -409.87464 -409.87464 1.8695423e-08 4.4546808e-08 -1.4014605e-08 2.5554065e-08 -409.87464 0 Loop time of 0.614646 on 1 procs for 794 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 = -409.873156857 -409.874638182 -409.874638182 Force two-norm initial, final = 0.543938 4.64314e-11 Force max component initial, final = 0.518371 3.81681e-11 Final line search alpha, max atom move = 1 3.81681e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51121 | 0.51121 | 0.51121 | 0.0 | 83.17 Neigh | 0.023782 | 0.023782 | 0.023782 | 0.0 | 3.87 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 3.31 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.12 Other | | 0.05846 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1269328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269328 -409.84425 -409.84425 150.70405 -25.861805 29.501431 448.47254 -409.84425 0 1269400 -409.84502 -409.84502 0.28574302 2.6159348 0.61090838 -2.3696141 -409.84502 0 1269500 -409.84503 -409.84503 -0.63329836 -1.2046337 -1.0135735 0.31831208 -409.84503 0 1269600 -409.84503 -409.84503 -0.003310413 -0.14076885 0.15928843 -0.028450819 -409.84503 0 1269700 -409.84503 -409.84503 -4.5440946e-05 -0.00010923904 -0.00022429246 0.00019720866 -409.84503 0 1269792 -409.84503 -409.84503 -8.58539e-09 -2.3739494e-08 5.2616184e-09 -7.2782944e-09 -409.84503 0 Loop time of 0.366808 on 1 procs for 464 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 = -409.844247691 -409.845031118 -409.845031118 Force two-norm initial, final = 0.401566 3.35163e-10 Force max component initial, final = 0.384238 6.73232e-11 Final line search alpha, max atom move = 1 6.73232e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30261 | 0.30261 | 0.30261 | 0.0 | 82.50 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 4.52 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 3.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.11 Other | | 0.0349 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 40 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 : 1269792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269792 -409.82737 -409.82737 93.667384 -21.755728 15.464054 287.29383 -409.82737 0 1269800 -409.82757 -409.82757 64.380321 14.248165 82.34979 96.543008 -409.82757 0 1269900 -409.82767 -409.82767 -0.24832496 -0.86298583 -0.07683588 0.19484682 -409.82767 0 1270000 -409.82767 -409.82767 0.025482517 0.25925142 -0.068101081 -0.11470279 -409.82767 0 1270100 -409.82767 -409.82767 -0.013746563 -0.01859928 -0.021949987 -0.00069042068 -409.82767 0 1270200 -409.82767 -409.82767 -2.7221908e-05 3.9360225e-08 2.4469434e-05 -0.00010617452 -409.82767 0 1270300 -409.82767 -409.82767 1.0745046e-08 -2.3134146e-08 -1.8282845e-08 7.365213e-08 -409.82767 0 1270323 -409.82767 -409.82767 8.5044059e-10 -1.2039609e-10 1.0433221e-09 1.6283957e-09 -409.82767 0 Loop time of 0.400493 on 1 procs for 531 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 = -409.827374456 -409.827667969 -409.827667969 Force two-norm initial, final = 0.25576 5.10175e-12 Force max component initial, final = 0.246178 1.3953e-12 Final line search alpha, max atom move = 1 1.3953e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33573 | 0.33573 | 0.33573 | 0.0 | 83.83 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 3.10 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 3.30 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.13 Other | | 0.03853 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1270323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270323 -409.82314 -409.82314 49.811475 11.150291 7.2624454 131.02169 -409.82314 0 1270400 -409.82318 -409.82318 -1.6625466 -1.1464519 -2.0951846 -1.7460033 -409.82318 0 1270500 -409.82319 -409.82319 -0.60499496 -0.59269583 -0.95058569 -0.27170337 -409.82319 0 1270600 -409.82319 -409.82319 -0.40015025 -0.37213831 -0.35999594 -0.46831649 -409.82319 0 1270700 -409.82319 -409.82319 0.29452471 0.18758376 0.2640888 0.43190159 -409.82319 0 1270800 -409.82319 -409.82319 0.00032150023 2.3624027e-05 -0.0023183118 0.0032591884 -409.82319 0 1270900 -409.82319 -409.82319 2.5329486e-06 2.1389822e-05 -1.9367184e-05 5.5762075e-06 -409.82319 0 1271000 -409.82319 -409.82319 -1.5628431e-07 6.1887623e-08 -4.051379e-07 -1.2560266e-07 -409.82319 0 1271065 -409.82319 -409.82319 7.0157293e-10 -6.4600605e-09 4.2844462e-09 4.2803331e-09 -409.82319 0 Loop time of 0.536371 on 1 procs for 742 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 = -409.823137416 -409.823185797 -409.823185797 Force two-norm initial, final = 0.115227 1.28838e-11 Force max component initial, final = 0.11228 5.53623e-12 Final line search alpha, max atom move = 1 5.53623e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46105 | 0.46105 | 0.46105 | 0.0 | 85.96 Neigh | 0.0043612 | 0.0043612 | 0.0043612 | 0.0 | 0.81 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 3.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05244 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1271065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271065 -409.83159 -409.83159 8.4448226 51.453834 0.6375743 -26.756941 -409.83159 0 1271100 -409.83163 -409.83163 -2.0640624 3.9851988 -2.6643141 -7.5130719 -409.83163 0 1271200 -409.83163 -409.83163 -0.98135163 -0.65338388 -0.77888329 -1.5117877 -409.83163 0 1271300 -409.83163 -409.83163 -0.43455591 -0.90499111 -0.1538458 -0.24483083 -409.83163 0 1271400 -409.83163 -409.83163 -0.10082897 -0.12896678 -0.17954981 0.006029671 -409.83163 0 1271500 -409.83163 -409.83163 0.01390568 0.022664628 0.0078773098 0.011175102 -409.83163 0 1271600 -409.83163 -409.83163 5.0253463e-05 0.00069941735 0.00035285711 -0.00090151406 -409.83163 0 1271700 -409.83163 -409.83163 7.8824254e-07 1.1940793e-06 2.9504922e-06 -1.7798438e-06 -409.83163 0 1271800 -409.83163 -409.83163 -3.307562e-07 -4.1711165e-07 -2.322462e-07 -3.4291076e-07 -409.83163 0 1271877 -409.83163 -409.83163 7.5709882e-09 -2.5270787e-09 5.8430268e-09 1.9397016e-08 -409.83163 0 Loop time of 0.649881 on 1 procs for 812 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 = -409.831591346 -409.831627034 -409.831627034 Force two-norm initial, final = 0.0571174 1.85925e-11 Force max component initial, final = 0.0440956 1.66233e-11 Final line search alpha, max atom move = 1 1.66233e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55732 | 0.55732 | 0.55732 | 0.0 | 85.76 Neigh | 0.0035992 | 0.0035992 | 0.0035992 | 0.0 | 0.55 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 3.25 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.06682 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1271877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271877 -409.85189 -409.85189 -49.738196 59.005189 -10.042732 -198.17705 -409.85189 0 1271900 -409.85215 -409.85215 -10.31473 7.6897595 -11.661318 -26.972632 -409.85215 0 1272000 -409.85216 -409.85216 -1.1364161 -0.66701108 -2.4213924 -0.32084497 -409.85216 0 1272100 -409.85216 -409.85216 -1.0121789 -3.4086742 -0.81357838 1.185716 -409.85216 0 1272200 -409.85216 -409.85216 -0.1602912 0.14880141 -0.13310101 -0.496574 -409.85216 0 1272300 -409.85216 -409.85216 0.0030428392 0.0050134505 -0.014797923 0.01891299 -409.85216 0 1272400 -409.85216 -409.85216 3.9630042e-05 0.00010514027 -6.2212174e-05 7.5962028e-05 -409.85216 0 1272500 -409.85216 -409.85216 6.1862224e-07 6.0913325e-07 4.305673e-07 8.1616617e-07 -409.85216 0 1272553 -409.85216 -409.85216 -5.5656427e-08 -6.8194459e-08 -2.7821614e-08 -7.0953208e-08 -409.85216 0 Loop time of 0.793704 on 1 procs for 676 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 = -409.851891573 -409.852163028 -409.852163028 Force two-norm initial, final = 0.190949 1.49563e-10 Force max component initial, final = 0.169837 6.08082e-11 Final line search alpha, max atom move = 1 6.08082e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6506 | 0.6506 | 0.6506 | 0.0 | 81.97 Neigh | 0.011127 | 0.011127 | 0.011127 | 0.0 | 1.40 Comm | 0.049404 | 0.049404 | 0.049404 | 0.0 | 6.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.09 Other | | 0.08175 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1272553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272553 -409.88321 -409.88321 -122.43776 41.67166 -26.300674 -382.68425 -409.88321 0 1272600 -409.88397 -409.88397 -22.119063 2.1320026 -31.320769 -37.168422 -409.88397 0 1272700 -409.884 -409.884 1.8171474 2.25899 -0.82141073 4.0138629 -409.884 0 1272800 -409.884 -409.884 -0.46377742 -0.69667325 -0.1837475 -0.5109115 -409.884 0 1272900 -409.884 -409.884 -0.20288471 -0.122873 -0.14804197 -0.33773915 -409.884 0 1273000 -409.884 -409.884 -0.0086586473 -0.019683453 0.0074506099 -0.013743098 -409.884 0 1273100 -409.884 -409.884 -1.9410372e-05 -0.00012728509 0.00011115337 -4.2099397e-05 -409.884 0 1273200 -409.884 -409.884 8.1482228e-08 -3.8538798e-07 1.0444985e-06 -4.1466385e-07 -409.884 0 1273300 -409.884 -409.884 2.2073876e-09 3.6309971e-07 -5.2794667e-07 1.7146912e-07 -409.884 0 1273302 -409.884 -409.884 -5.4982895e-08 -4.0912321e-08 -4.6450613e-08 -7.7585752e-08 -409.884 0 Loop time of 0.594401 on 1 procs for 749 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 = -409.883210949 -409.883998063 -409.883998063 Force two-norm initial, final = 0.349918 1.04102e-10 Force max component initial, final = 0.327941 6.64895e-11 Final line search alpha, max atom move = 1 6.64895e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48219 | 0.48219 | 0.48219 | 0.0 | 81.12 Neigh | 0.033854 | 0.033854 | 0.033854 | 0.0 | 5.70 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 3.43 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.05714 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 78 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 : 1273302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273302 -409.92553 -409.92553 -186.58951 43.881391 -42.262871 -561.38705 -409.92553 0 1273400 -409.92705 -409.92705 1.3825961 6.0077161 0.33353913 -2.1934671 -409.92705 0 1273500 -409.92706 -409.92706 -0.21676854 0.53308346 -1.771381 0.58799193 -409.92706 0 1273600 -409.92706 -409.92706 -0.13176399 -0.33829222 0.47563037 -0.53263013 -409.92706 0 1273700 -409.92706 -409.92706 0.12218467 0.10259219 0.16724999 0.096711832 -409.92706 0 1273800 -409.92706 -409.92706 0.0068456235 0.018331591 -0.013430547 0.015635827 -409.92706 0 1273900 -409.92706 -409.92706 0.00076964347 0.00088731774 0.0021928096 -0.00077119693 -409.92706 0 1274000 -409.92706 -409.92706 -6.388136e-06 1.0929119e-05 -7.3978775e-06 -2.2695649e-05 -409.92706 0 1274100 -409.92706 -409.92706 1.170602e-08 6.6303388e-08 7.9474839e-08 -1.1066017e-07 -409.92706 0 1274122 -409.92706 -409.92706 1.744857e-08 1.2960197e-08 1.5332465e-08 2.4053047e-08 -409.92706 0 Loop time of 0.632207 on 1 procs for 820 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 = -409.925528687 -409.927063261 -409.927063261 Force two-norm initial, final = 0.508101 3.22404e-11 Force max component initial, final = 0.481023 2.0611e-11 Final line search alpha, max atom move = 1 2.0611e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52631 | 0.52631 | 0.52631 | 0.0 | 83.25 Neigh | 0.02198 | 0.02198 | 0.02198 | 0.0 | 3.48 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 3.36 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.14 Other | | 0.06166 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1274122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274122 -409.97893 -409.97893 -226.51275 82.031096 -51.769295 -709.80006 -409.97893 0 1274200 -409.98127 -409.98127 -7.9371525 -19.734 -7.2963429 3.2188853 -409.98127 0 1274300 -409.98129 -409.98129 -4.5761031 -6.2540706 -8.9062054 1.4319667 -409.98129 0 1274400 -409.98129 -409.98129 -2.8855621 0.65548616 -3.8722506 -5.439922 -409.98129 0 1274500 -409.98129 -409.98129 0.046271184 0.25805646 -0.16445614 0.045213231 -409.98129 0 1274600 -409.98129 -409.98129 0.051209366 0.049745778 0.11292557 -0.0090432498 -409.98129 0 1274663 -409.98129 -409.98129 -0.0040374846 0.022645416 -0.019898472 -0.014859398 -409.98129 0 Loop time of 0.414986 on 1 procs for 541 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 = -409.978931433 -409.981290727 -409.981290727 Force two-norm initial, final = 0.642221 3.78328e-05 Force max component initial, final = 0.608083 1.93943e-05 Final line search alpha, max atom move = 1 1.93943e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33134 | 0.33134 | 0.33134 | 0.0 | 79.84 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 7.33 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 3.49 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.03817 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 70 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 : 1274663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274663 -410.04235 -410.04235 -243.61716 135.50316 -54.927885 -811.42675 -410.04235 0 1274700 -410.04528 -410.04528 18.372853 13.590761 2.116483 39.411315 -410.04528 0 1274800 -410.04542 -410.04542 4.9868727 0.9300521 4.2361569 9.7944091 -410.04542 0 1274900 -410.04542 -410.04542 0.43739216 0.82831243 0.62191435 -0.13805029 -410.04542 0 1275000 -410.04542 -410.04542 0.74632118 1.4369768 0.22442934 0.57755741 -410.04542 0 1275100 -410.04542 -410.04542 0.0015792563 0.0064785699 0.0071634484 -0.0089042496 -410.04542 0 1275200 -410.04542 -410.04542 0.010172262 0.017371799 0.0088903268 0.0042546607 -410.04542 0 1275300 -410.04542 -410.04542 0.00054005027 0.00053562009 0.00033514795 0.00074938278 -410.04542 0 1275400 -410.04542 -410.04542 9.6536953e-07 1.7293406e-06 1.7976668e-06 -6.3089875e-07 -410.04542 0 1275458 -410.04542 -410.04542 -7.4943105e-09 2.1619428e-09 1.7200023e-08 -4.1844897e-08 -410.04542 0 Loop time of 0.596966 on 1 procs for 795 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 = -410.042347912 -410.045423232 -410.045423232 Force two-norm initial, final = 0.738144 4.39917e-11 Force max component initial, final = 0.694998 3.58457e-11 Final line search alpha, max atom move = 1 3.58457e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 82.92 Neigh | 0.023719 | 0.023719 | 0.023719 | 0.0 | 3.97 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 3.39 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.13 Other | | 0.05708 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 58 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 : 1275458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275458 -410.11295 -410.11295 -245.11246 179.60658 -53.469167 -861.4748 -410.11295 0 1275500 -410.11634 -410.11634 -8.3416495 6.6170491 -4.5298093 -27.112188 -410.11634 0 1275600 -410.11648 -410.11648 1.129289 -2.3799145 2.7354759 3.0323057 -410.11648 0 1275700 -410.11648 -410.11648 1.0692591 0.00074235589 0.26212902 2.9449059 -410.11648 0 1275800 -410.11648 -410.11648 0.93284004 1.0274476 0.84582551 0.92524704 -410.11648 0 1275900 -410.11648 -410.11648 0.57367051 0.17048965 0.66184979 0.88867208 -410.11648 0 1276000 -410.11648 -410.11648 0.51894351 0.44059641 0.26102863 0.85520549 -410.11648 0 1276100 -410.11648 -410.11648 0.40267281 0.37121082 0.064293763 0.77251385 -410.11648 0 1276200 -410.11648 -410.11648 0.32320523 0.13375219 0.43771655 0.39814696 -410.11648 0 1276279 -410.11648 -410.11648 -0.074216122 -0.021896341 -0.10663388 -0.094118146 -410.11648 0 Loop time of 0.623662 on 1 procs for 821 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 = -410.112949615 -410.116479199 -410.116479199 Force two-norm initial, final = 0.789308 0.000123672 Force max component initial, final = 0.737699 9.12944e-05 Final line search alpha, max atom move = 1 9.12944e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51718 | 0.51718 | 0.51718 | 0.0 | 82.93 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 3.68 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 3.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06102 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1276279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276279 -410.18622 -410.18622 -233.63973 208.15593 -47.775919 -861.2992 -410.18622 0 1276300 -410.18949 -410.18949 26.982312 34.651479 16.919339 29.376117 -410.18949 0 1276400 -410.18981 -410.18981 6.9329294 15.616373 7.2591976 -2.0767825 -410.18981 0 1276500 -410.18982 -410.18982 -0.06850502 0.2081054 -0.054072292 -0.35954817 -410.18982 0 1276600 -410.18982 -410.18982 -0.032585123 -0.2415702 -0.065211792 0.20902662 -410.18982 0 1276700 -410.18982 -410.18982 -0.0019114353 -0.016061073 -0.013866189 0.024192956 -410.18982 0 1276800 -410.18982 -410.18982 -0.00022630222 8.9481517e-05 -0.00010567091 -0.00066271728 -410.18982 0 1276900 -410.18982 -410.18982 1.9191183e-05 1.2105378e-05 1.0264742e-05 3.5203429e-05 -410.18982 0 1277000 -410.18982 -410.18982 8.6687416e-08 2.8264882e-07 2.6389472e-07 -2.8648129e-07 -410.18982 0 1277079 -410.18982 -410.18982 3.8104768e-08 -4.223398e-09 -1.7925359e-08 1.3646306e-07 -410.18982 0 Loop time of 0.620608 on 1 procs for 800 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 = -410.186215457 -410.189822053 -410.189822053 Force two-norm initial, final = 0.794563 1.18831e-10 Force max component initial, final = 0.737386 1.16854e-10 Final line search alpha, max atom move = 1 1.16854e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5094 | 0.5094 | 0.5094 | 0.0 | 82.08 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 4.60 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.41 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.13 Other | | 0.06055 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 67 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 : 1277079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277079 -410.25631 -410.25631 -212.19551 213.06487 -40.004889 -809.6465 -410.25631 0 1277100 -410.25928 -410.25928 -18.105235 42.017994 -91.404974 -4.9287251 -410.25928 0 1277200 -410.25954 -410.25954 0.071227664 1.0365257 -1.335034 0.51219138 -410.25954 0 1277300 -410.25954 -410.25954 1.5409859 1.751795 0.054828825 2.8163339 -410.25954 0 1277400 -410.25954 -410.25954 1.0594697 0.048068882 1.7925335 1.3378066 -410.25954 0 1277500 -410.25954 -410.25954 0.058270519 0.051232334 0.056203573 0.06737565 -410.25954 0 1277553 -410.25954 -410.25954 -0.0011596908 0.0063254797 0.0010629487 -0.010867501 -410.25954 0 Loop time of 0.376698 on 1 procs for 474 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 = -410.256311485 -410.259539866 -410.259539866 Force two-norm initial, final = 0.750133 2.23003e-05 Force max component initial, final = 0.693022 9.30412e-06 Final line search alpha, max atom move = 1 9.30412e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30707 | 0.30707 | 0.30707 | 0.0 | 81.52 Neigh | 0.019036 | 0.019036 | 0.019036 | 0.0 | 5.05 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 3.45 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.13 Other | | 0.03703 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1277553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277553 -410.31653 -410.31653 -180.87663 186.55845 -33.551231 -695.6371 -410.31653 0 1277600 -410.31884 -410.31884 -8.4067291 10.055527 -20.200371 -15.075343 -410.31884 0 1277700 -410.3189 -410.3189 0.91105523 0.74754761 0.22584449 1.7597736 -410.3189 0 1277800 -410.31891 -410.31891 0.88974687 0.45694893 1.4597047 0.75258695 -410.31891 0 1277900 -410.31891 -410.31891 1.1489272 1.8599121 -0.21827759 1.8051469 -410.31891 0 1278000 -410.31891 -410.31891 -0.013494102 -0.077719404 -0.20478158 0.24201868 -410.31891 0 1278100 -410.31891 -410.31891 0.059689913 0.087267912 0.044563516 0.047238311 -410.31891 0 1278200 -410.31891 -410.31891 -0.0012056117 -0.018178057 0.0096432707 0.0049179508 -410.31891 0 1278286 -410.31891 -410.31891 -7.1729825e-05 6.9926473e-05 -0.00020343644 -8.1679509e-05 -410.31891 0 Loop time of 0.546679 on 1 procs for 733 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 = -410.316529299 -410.318907439 -410.318907439 Force two-norm initial, final = 0.644617 7.36159e-07 Force max component initial, final = 0.595326 1.7408e-07 Final line search alpha, max atom move = 1 1.7408e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45952 | 0.45952 | 0.45952 | 0.0 | 84.06 Neigh | 0.012931 | 0.012931 | 0.012931 | 0.0 | 2.37 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 3.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.12 Other | | 0.05498 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1278286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278286 -410.35994 -410.35994 -135.98854 127.78261 -29.542974 -506.20525 -410.35994 0 1278300 -410.36103 -410.36103 -136.46962 -128.56568 -80.83235 -200.01084 -410.36103 0 1278400 -410.36118 -410.36118 -0.96265558 1.0885782 -3.1930009 -0.78354406 -410.36118 0 1278500 -410.36118 -410.36118 -0.24989047 -0.8496388 -0.37179922 0.47176661 -410.36118 0 1278600 -410.36118 -410.36118 -0.031699708 -0.047453161 -0.0056846244 -0.041961338 -410.36118 0 1278633 -410.36118 -410.36118 0.00067836279 0.0010541815 0.0010039382 -2.3031271e-05 -410.36118 0 Loop time of 0.282813 on 1 procs for 347 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 = -410.359939531 -410.361181587 -410.361181587 Force two-norm initial, final = 0.46703 1.49479e-06 Force max component initial, final = 0.433143 9.01767e-07 Final line search alpha, max atom move = 1 9.01767e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22591 | 0.22591 | 0.22591 | 0.0 | 79.88 Neigh | 0.018937 | 0.018937 | 0.018937 | 0.0 | 6.70 Comm | 0.0099268 | 0.0099268 | 0.0099268 | 0.0 | 3.51 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.12 Other | | 0.02762 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 49 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 : 1278633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278633 -410.38063 -410.38063 -74.050047 46.289555 -24.348302 -244.09139 -410.38063 0 1278700 -410.38092 -410.38092 -29.347636 -26.957846 -38.223158 -22.861903 -410.38092 0 1278800 -410.38092 -410.38092 -1.9734368 -1.5574121 -0.88399588 -3.4789025 -410.38092 0 1278900 -410.38092 -410.38092 -1.5268723 -0.33783853 -1.8459022 -2.3968763 -410.38092 0 1279000 -410.38092 -410.38092 -2.4721598 -1.5866243 -3.6393606 -2.1904946 -410.38092 0 1279100 -410.38092 -410.38092 0.78629343 0.69498941 0.66941462 0.99447627 -410.38092 0 1279200 -410.38092 -410.38092 -0.026623409 -0.12273719 0.015248515 0.027618451 -410.38092 0 1279300 -410.38092 -410.38092 -0.0087006189 -0.026396577 0.077508269 -0.077213548 -410.38092 0 1279400 -410.38092 -410.38092 -0.0063267055 -0.032768959 0.013765 2.3842795e-05 -410.38092 0 1279500 -410.38092 -410.38092 -0.00059504308 -0.001572947 0.0007107881 -0.00092297034 -410.38092 0 1279600 -410.38092 -410.38092 -3.3983729e-07 2.2144267e-06 -2.058943e-06 -1.1749955e-06 -410.38092 0 1279700 -410.38092 -410.38092 -3.6894278e-09 -1.7343911e-08 -8.3672147e-09 1.4642843e-08 -410.38092 0 1279774 -410.38092 -410.38092 4.9097583e-09 1.2257939e-08 -5.9942622e-09 8.465598e-09 -410.38092 0 Loop time of 0.846382 on 1 procs for 1141 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 = -410.380629082 -410.380922862 -410.380922862 Force two-norm initial, final = 0.223025 1.43261e-11 Force max component initial, final = 0.208837 1.04861e-11 Final line search alpha, max atom move = 1 1.04861e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72139 | 0.72139 | 0.72139 | 0.0 | 85.23 Neigh | 0.0096221 | 0.0096221 | 0.0096221 | 0.0 | 1.14 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 3.31 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.13 Other | | 0.08607 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1279774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279774 -410.37545 -410.37545 1.0591631 -43.941095 -13.626953 60.745537 -410.37545 0 1279800 -410.37551 -410.37551 -6.0772945 -7.6220082 -3.1139119 -7.4959633 -410.37551 0 1279900 -410.37552 -410.37552 -0.16939452 -0.070227733 -0.14454415 -0.29341167 -410.37552 0 1280000 -410.37552 -410.37552 -0.019071566 -0.0019361256 -0.036396156 -0.018882415 -410.37552 0 1280100 -410.37552 -410.37552 -0.00031293456 -0.00095366421 -0.00039202177 0.00040688229 -410.37552 0 1280198 -410.37552 -410.37552 7.4867176e-06 2.7175397e-05 -1.0824612e-05 6.1093677e-06 -410.37552 0 Loop time of 0.329937 on 1 procs for 424 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 = -410.375452357 -410.375520647 -410.375520647 Force two-norm initial, final = 0.0736285 3.10768e-08 Force max component initial, final = 0.0519689 2.32499e-08 Final line search alpha, max atom move = 1 2.32499e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28089 | 0.28089 | 0.28089 | 0.0 | 85.13 Neigh | 0.003387 | 0.003387 | 0.003387 | 0.0 | 1.03 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 3.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.03425 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1280198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280198 -410.34536 -410.34536 75.817137 -131.3362 2.8413338 355.94628 -410.34536 0 1280200 -410.34541 -410.34541 30.518941 63.076458 60.206995 -31.726631 -410.34541 0 1280300 -410.34606 -410.34606 1.6343555 6.4977401 -5.3498357 3.7551621 -410.34606 0 1280400 -410.34606 -410.34606 0.47042593 0.70137377 -0.48945555 1.1993596 -410.34606 0 1280500 -410.34606 -410.34606 0.030289881 0.17552533 -0.10122488 0.016569201 -410.34606 0 1280600 -410.34606 -410.34606 0.0027759062 0.002481852 0.0025914811 0.0032543856 -410.34606 0 1280700 -410.34606 -410.34606 5.4194115e-07 2.5523092e-07 7.8976958e-07 5.8082296e-07 -410.34606 0 1280800 -410.34606 -410.34606 -4.0566957e-09 1.0907365e-09 -1.1616142e-08 -1.6446813e-09 -410.34606 0 1280831 -410.34606 -410.34606 -7.1355142e-10 4.5860909e-10 -2.8604046e-09 2.6114125e-10 -410.34606 0 Loop time of 0.516109 on 1 procs for 633 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 = -410.345362608 -410.346062934 -410.346062934 Force two-norm initial, final = 0.3423 3.45696e-12 Force max component initial, final = 0.304519 2.44723e-12 Final line search alpha, max atom move = 1 2.44723e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43391 | 0.43391 | 0.43391 | 0.0 | 84.07 Neigh | 0.011407 | 0.011407 | 0.011407 | 0.0 | 2.21 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 3.34 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.13 Other | | 0.05276 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1280831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280831 -410.29508 -410.29508 136.51135 -204.75921 23.50041 590.79284 -410.29508 0 1280900 -410.29685 -410.29685 -3.9341439 -0.26863854 -8.6511 -2.8826931 -410.29685 0 1281000 -410.29686 -410.29686 -0.76706954 -1.5755158 1.8017924 -2.5274852 -410.29686 0 1281100 -410.29686 -410.29686 -1.4766543 -2.2817715 -1.8151346 -0.33305696 -410.29686 0 1281200 -410.29686 -410.29686 -0.66022824 -0.35049311 0.20807435 -1.838266 -410.29686 0 1281300 -410.29686 -410.29686 -0.25548931 -0.32562413 -0.15801721 -0.28282661 -410.29686 0 1281400 -410.29686 -410.29686 -0.00015719063 0.00012238147 -7.1878436e-05 -0.00052207492 -410.29686 0 1281500 -410.29686 -410.29686 -1.1377114e-05 6.1996757e-05 -0.00010803372 1.1905625e-05 -410.29686 0 1281600 -410.29686 -410.29686 4.537996e-08 6.3680205e-08 4.9559117e-08 2.2900557e-08 -410.29686 0 1281661 -410.29686 -410.29686 -3.1918228e-09 4.5474631e-10 -1.0829661e-09 -8.9472486e-09 -410.29686 0 Loop time of 0.62692 on 1 procs for 830 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 = -410.295084107 -410.296859673 -410.296859673 Force two-norm initial, final = 0.563315 1.17284e-11 Force max component initial, final = 0.505467 7.65366e-12 Final line search alpha, max atom move = 1 7.65366e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52672 | 0.52672 | 0.52672 | 0.0 | 84.02 Neigh | 0.016403 | 0.016403 | 0.016403 | 0.0 | 2.62 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 3.36 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.13 Other | | 0.06178 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1281661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281661 -410.23127 -410.23127 178.64696 -252.99788 45.353747 743.58502 -410.23127 0 1281700 -410.23389 -410.23389 -9.06956 -10.681328 -8.8471853 -7.6801669 -410.23389 0 1281800 -410.234 -410.234 -2.3399835 -0.089714731 -3.0813665 -3.8488692 -410.234 0 1281900 -410.23401 -410.23401 -2.2363542 -2.5837635 -1.894596 -2.2307032 -410.23401 0 1282000 -410.23401 -410.23401 -2.1236932 -1.9117437 -2.428419 -2.0309168 -410.23401 0 1282100 -410.23401 -410.23401 0.10851032 0.080770062 0.094089388 0.15067152 -410.23401 0 1282200 -410.23401 -410.23401 0.00039624856 0.0011673468 -0.0009252458 0.00094664467 -410.23401 0 1282300 -410.23401 -410.23401 3.7934849e-05 -9.1225372e-05 0.00038782638 -0.00018279646 -410.23401 0 1282400 -410.23401 -410.23401 2.018899e-05 1.9865738e-05 1.9309709e-05 2.1391523e-05 -410.23401 0 1282489 -410.23401 -410.23401 1.6743623e-07 2.0576158e-07 1.2294359e-07 1.7360353e-07 -410.23401 0 Loop time of 0.6729 on 1 procs for 828 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 = -410.231274473 -410.234007543 -410.234007543 Force two-norm initial, final = 0.708591 2.55422e-10 Force max component initial, final = 0.636259 1.76132e-10 Final line search alpha, max atom move = 1 1.76132e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55248 | 0.55248 | 0.55248 | 0.0 | 82.10 Neigh | 0.028898 | 0.028898 | 0.028898 | 0.0 | 4.29 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 3.32 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.12 Other | | 0.06817 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1282489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282489 -410.16078 -410.16078 207.73024 -267.22886 63.648259 826.77132 -410.16078 0 1282500 -410.16356 -410.16356 -74.718221 -104.37302 -56.511972 -63.269671 -410.16356 0 1282600 -410.16406 -410.16406 -2.8022501 -3.2187934 -0.93612996 -4.2518269 -410.16406 0 1282700 -410.16406 -410.16406 1.4496458 0.16650858 2.740272 1.4421568 -410.16406 0 1282800 -410.16406 -410.16406 -0.068257719 0.040613634 -0.03724603 -0.20814076 -410.16406 0 1282900 -410.16406 -410.16406 -0.018439526 -0.051281988 0.013652358 -0.017688948 -410.16406 0 1283000 -410.16406 -410.16406 0.0013356482 0.0023777891 0.00036082898 0.0012683264 -410.16406 0 1283100 -410.16406 -410.16406 5.2303842e-06 2.5246335e-06 8.1298221e-06 5.0366971e-06 -410.16406 0 1283200 -410.16406 -410.16406 -4.1326201e-08 -2.16041e-07 -1.6960023e-07 2.6166262e-07 -410.16406 0 1283290 -410.16406 -410.16406 7.6035386e-09 1.8346403e-08 1.8086836e-08 -1.3622623e-08 -410.16406 0 Loop time of 0.635614 on 1 procs for 801 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 = -410.1607768 -410.164061288 -410.164061288 Force two-norm initial, final = 0.784724 2.53533e-11 Force max component initial, final = 0.707536 1.57071e-11 Final line search alpha, max atom move = 1 1.57071e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52008 | 0.52008 | 0.52008 | 0.0 | 81.82 Neigh | 0.031591 | 0.031591 | 0.031591 | 0.0 | 4.97 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.39 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06147 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1283290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283290 -410.2102 -410.2102 -196.40798 -37.915406 11.846741 -563.15526 -410.2102 0 1283300 -410.21146 -410.21146 63.388502 -43.932733 177.47539 56.622844 -410.21146 0 1283400 -410.21172 -410.21172 1.7230083 2.3929892 0.9518864 1.8241492 -410.21172 0 1283500 -410.21172 -410.21172 1.0693969 0.74353127 1.0951905 1.369469 -410.21172 0 1283600 -410.21172 -410.21172 1.0738359 0.41803417 1.3473149 1.4561585 -410.21172 0 1283700 -410.21172 -410.21172 -0.071812446 -0.089655686 -0.05910842 -0.066673232 -410.21172 0 1283800 -410.21172 -410.21172 -0.0016642401 -0.0017917805 -0.0017971104 -0.0014038293 -410.21172 0 1283900 -410.21172 -410.21172 -1.3568656e-05 -2.5245574e-05 -1.9507934e-05 4.047539e-06 -410.21172 0 1284000 -410.21172 -410.21172 2.9152365e-07 7.9199521e-08 4.7450441e-07 3.2086702e-07 -410.21172 0 1284062 -410.21172 -410.21172 -6.2173329e-07 -7.0937196e-07 -5.6532577e-07 -5.9050213e-07 -410.21172 0 Loop time of 0.581438 on 1 procs for 772 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 = -410.210204279 -410.211719018 -410.211719018 Force two-norm initial, final = 0.507841 9.27662e-10 Force max component initial, final = 0.482017 6.07053e-10 Final line search alpha, max atom move = 1 6.07053e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 84.07 Neigh | 0.015619 | 0.015619 | 0.015619 | 0.0 | 2.69 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.13 Other | | 0.057 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1284062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284062 -410.14119 -410.14119 213.74617 -261.71711 102.19519 800.76044 -410.14119 0 1284100 -410.14408 -410.14408 110.16483 127.58625 83.105785 119.80246 -410.14408 0 1284200 -410.14422 -410.14422 -5.4697102 -6.2137329 -4.477311 -5.7180868 -410.14422 0 1284300 -410.14422 -410.14422 -1.0641776 -0.60857831 -1.6198715 -0.96408293 -410.14422 0 1284400 -410.14422 -410.14422 -0.020270565 -0.02170377 -0.018549315 -0.020558611 -410.14422 0 1284500 -410.14422 -410.14422 -8.9110013e-08 -7.7995075e-08 -7.3780135e-08 -1.1555483e-07 -410.14422 0 1284570 -410.14422 -410.14422 -3.9268602e-09 -1.8441854e-08 -1.1574241e-08 1.8235514e-08 -410.14422 0 Loop time of 0.415187 on 1 procs for 508 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 = -410.141188937 -410.144216413 -410.144216413 Force two-norm initial, final = 0.763287 2.47138e-11 Force max component initial, final = 0.685279 1.57887e-11 Final line search alpha, max atom move = 1 1.57887e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33611 | 0.33611 | 0.33611 | 0.0 | 80.95 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 5.62 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 3.48 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.04073 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1284570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284570 -410.07677 -410.07677 228.76021 -213.95556 102.24885 797.98735 -410.07677 0 1284600 -410.07949 -410.07949 54.872358 76.219495 9.7762811 78.621296 -410.07949 0 1284700 -410.07964 -410.07964 0.99250814 0.24718301 1.3060395 1.4243019 -410.07964 0 1284800 -410.07964 -410.07964 -0.056446651 0.29682637 0.42413703 -0.89030335 -410.07964 0 1284900 -410.07964 -410.07964 0.013091403 0.019973763 0.019089069 0.00021137701 -410.07964 0 1285000 -410.07964 -410.07964 1.159409e-06 -1.0300337e-05 3.9686497e-06 9.8099138e-06 -410.07964 0 1285100 -410.07964 -410.07964 4.8826894e-07 8.1448955e-07 3.2471097e-07 3.2560631e-07 -410.07964 0 1285178 -410.07964 -410.07964 1.100055e-08 1.3895913e-08 8.064165e-09 1.1041571e-08 -410.07964 0 Loop time of 0.496545 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 = -410.076773742 -410.079637322 -410.079637322 Force two-norm initial, final = 0.747803 1.76275e-11 Force max component initial, final = 0.683022 1.18984e-11 Final line search alpha, max atom move = 1 1.18984e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40362 | 0.40362 | 0.40362 | 0.0 | 81.29 Neigh | 0.026806 | 0.026806 | 0.026806 | 0.0 | 5.40 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.43 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.12 Other | | 0.04836 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 68 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 : 1285178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285178 -410.01993 -410.01993 235.92361 -136.17387 96.105804 747.8389 -410.01993 0 1285200 -410.02212 -410.02212 29.643717 30.607628 45.987033 12.336491 -410.02212 0 1285300 -410.02233 -410.02233 -0.45165367 -0.45836366 -0.39449786 -0.50209949 -410.02233 0 1285400 -410.02233 -410.02233 -0.065328554 -0.046540143 -0.040969963 -0.10847556 -410.02233 0 1285500 -410.02233 -410.02233 -0.0010893515 0.00080364969 -0.0021743228 -0.0018973813 -410.02233 0 1285600 -410.02233 -410.02233 -1.7407964e-06 -4.0732324e-07 -3.0089022e-06 -1.8061636e-06 -410.02233 0 1285670 -410.02233 -410.02233 -4.4577395e-10 5.3056424e-08 1.360052e-08 -6.7994266e-08 -410.02233 0 Loop time of 0.373419 on 1 procs for 492 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 = -410.019925961 -410.022332967 -410.022332967 Force two-norm initial, final = 0.68744 8.22939e-11 Force max component initial, final = 0.640218 5.82032e-11 Final line search alpha, max atom move = 1 5.82032e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30521 | 0.30521 | 0.30521 | 0.0 | 81.73 Neigh | 0.019667 | 0.019667 | 0.019667 | 0.0 | 5.27 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 3.42 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.03524 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 49 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 : 1285670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285670 -409.97334 -409.97334 226.18158 -57.21571 83.928228 651.83223 -409.97334 0 1285700 -409.975 -409.975 -55.275273 3.232842 -17.866535 -151.19213 -409.975 0 1285800 -409.9751 -409.9751 0.66029116 0.91220611 -1.5606899 2.6293573 -409.9751 0 1285900 -409.97511 -409.97511 1.0291839 1.5764053 0.11795215 1.3931942 -409.97511 0 1286000 -409.97511 -409.97511 0.37959115 0.90059566 0.11840333 0.11977445 -409.97511 0 1286100 -409.97511 -409.97511 0.001816873 -0.00035874968 -0.00070502198 0.0065143907 -409.97511 0 1286200 -409.97511 -409.97511 0.0019156066 -0.0022714143 0.0034731784 0.0045450556 -409.97511 0 1286300 -409.97511 -409.97511 0.00020101526 -3.4415105e-05 0.00056699935 7.046154e-05 -409.97511 0 1286400 -409.97511 -409.97511 6.9859574e-07 -7.0103938e-06 -6.8593985e-06 1.5965579e-05 -409.97511 0 1286500 -409.97511 -409.97511 -4.834183e-08 -7.1891109e-08 -9.0737181e-10 -7.222701e-08 -409.97511 0 1286538 -409.97511 -409.97511 -1.8195725e-09 7.2664447e-09 -1.0698012e-08 -2.0271505e-09 -409.97511 0 Loop time of 0.648156 on 1 procs for 868 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 = -409.973335409 -409.975105423 -409.975105423 Force two-norm initial, final = 0.59111 1.13801e-11 Force max component initial, final = 0.558137 9.162e-12 Final line search alpha, max atom move = 1 9.162e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 83.62 Neigh | 0.021753 | 0.021753 | 0.021753 | 0.0 | 3.36 Comm | 0.021227 | 0.021227 | 0.021227 | 0.0 | 3.27 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.12 Other | | 0.06222 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1286538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286538 -409.93825 -409.93825 189.42518 -14.97837 64.372605 518.88132 -409.93825 0 1286600 -409.93932 -409.93932 -1.3989197 -0.41241811 -0.5455295 -3.2388114 -409.93932 0 1286700 -409.93934 -409.93934 0.78004014 2.1544824 -0.10069815 0.28633612 -409.93934 0 1286800 -409.93934 -409.93934 0.076951714 0.067899185 -0.026515775 0.18947173 -409.93934 0 1286900 -409.93934 -409.93934 -0.0010697983 0.012735177 -0.027514 0.011569428 -409.93934 0 1287000 -409.93934 -409.93934 0.0033491308 -0.0095110241 0.019703927 -0.00014551033 -409.93934 0 1287100 -409.93934 -409.93934 3.0356692e-06 -1.2058195e-05 1.0677387e-05 1.0487816e-05 -409.93934 0 1287200 -409.93934 -409.93934 2.2131963e-07 2.4120991e-06 -1.0617962e-06 -6.86344e-07 -409.93934 0 1287300 -409.93934 -409.93934 1.0599574e-09 8.8380314e-08 4.4505857e-08 -1.297063e-07 -409.93934 0 1287362 -409.93934 -409.93934 8.8602103e-09 1.8877788e-08 -2.1637622e-09 9.8666046e-09 -409.93934 0 Loop time of 0.631751 on 1 procs for 824 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 = -409.938252098 -409.939337366 -409.939337366 Force two-norm initial, final = 0.467585 1.86062e-11 Force max component initial, final = 0.444382 1.61704e-11 Final line search alpha, max atom move = 1 1.61704e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52882 | 0.52882 | 0.52882 | 0.0 | 83.71 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.06 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.31 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.12 Other | | 0.06177 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 52 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 : 1287362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287362 -409.91509 -409.91509 131.99872 -10.894638 40.786091 366.10471 -409.91509 0 1287400 -409.91557 -409.91557 -7.0524808 -3.7172626 -14.91221 -2.5279701 -409.91557 0 1287500 -409.9156 -409.9156 0.24680431 -0.30553934 0.45543336 0.59051892 -409.9156 0 1287600 -409.9156 -409.9156 0.74120625 0.66029142 1.3505643 0.21276305 -409.9156 0 1287700 -409.9156 -409.9156 0.14155302 0.11081225 0.096803597 0.2170432 -409.9156 0 1287800 -409.9156 -409.9156 -0.0027165043 -0.00034976628 -0.0048939316 -0.0029058151 -409.9156 0 1287900 -409.9156 -409.9156 -2.5443664e-07 -8.1761383e-07 -4.545086e-06 4.5993899e-06 -409.9156 0 1288000 -409.9156 -409.9156 -5.3426791e-09 -9.2984896e-09 -2.3399459e-08 1.6669911e-08 -409.9156 0 1288100 -409.9156 -409.9156 4.5376299e-10 -1.3082504e-09 -2.2692065e-09 4.9387458e-09 -409.9156 0 1288145 -409.9156 -409.9156 3.439895e-09 6.5666291e-09 -2.2637066e-09 6.0167626e-09 -409.9156 0 Loop time of 0.580144 on 1 procs for 783 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 = -409.915090839 -409.915596985 -409.915596985 Force two-norm initial, final = 0.327896 8.01437e-12 Force max component initial, final = 0.313591 5.62546e-12 Final line search alpha, max atom move = 1 5.62546e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48442 | 0.48442 | 0.48442 | 0.0 | 83.50 Neigh | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.49 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.05527 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1288145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288145 -409.90415 -409.90415 76.851258 -0.97366687 20.082961 211.44448 -409.90415 0 1288200 -409.90429 -409.90429 0.5015472 -1.0036025 0.062439109 2.445805 -409.90429 0 1288300 -409.90429 -409.90429 0.25320408 0.3457805 -0.021518098 0.43534983 -409.90429 0 1288400 -409.90429 -409.90429 1.1258816 0.93341778 1.5623308 0.88189615 -409.90429 0 1288500 -409.90429 -409.90429 0.50400296 0.59404656 0.39477486 0.52318746 -409.90429 0 1288600 -409.90429 -409.90429 0.0022123237 0.0066636406 0.0034272708 -0.0034539404 -409.90429 0 1288700 -409.90429 -409.90429 0.00035466506 5.5864031e-05 0.00018669261 0.00082143854 -409.90429 0 1288800 -409.90429 -409.90429 4.5414396e-06 2.4109572e-06 3.111001e-06 8.1023608e-06 -409.90429 0 1288900 -409.90429 -409.90429 4.7117016e-08 2.966708e-08 6.6266799e-08 4.5417169e-08 -409.90429 0 1288975 -409.90429 -409.90429 -1.049128e-09 -1.536848e-08 3.8420775e-09 8.3790185e-09 -409.90429 0 Loop time of 0.64191 on 1 procs for 830 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 = -409.904148833 -409.904291853 -409.904291853 Force two-norm initial, final = 0.187121 1.70509e-11 Force max component initial, final = 0.181135 1.31665e-11 Final line search alpha, max atom move = 1 1.31665e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54421 | 0.54421 | 0.54421 | 0.0 | 84.78 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 1.87 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 3.28 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.06366 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1288975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288975 -409.90564 -409.90564 31.834118 32.010033 3.7087154 59.783606 -409.90564 0 1289000 -409.90565 -409.90565 -1.8441283 -3.9144215 -0.5875958 -1.0303674 -409.90565 0 1289100 -409.90565 -409.90565 1.71096 2.3272347 1.2400876 1.5655577 -409.90565 0 1289200 -409.90565 -409.90565 0.0084884469 0.02162747 0.011365398 -0.0075275273 -409.90565 0 1289266 -409.90565 -409.90565 0.0323538 0.034103896 0.020918128 0.042039375 -409.90565 0 Loop time of 0.223591 on 1 procs for 291 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 = -409.905637389 -409.905651465 -409.905651465 Force two-norm initial, final = 0.0598184 5.00083e-05 Force max component initial, final = 0.0512173 3.60156e-05 Final line search alpha, max atom move = 1 3.60156e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19142 | 0.19142 | 0.19142 | 0.0 | 85.61 Neigh | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.96 Comm | 0.0073454 | 0.0073454 | 0.0073454 | 0.0 | 3.29 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.02233 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1289266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289266 -409.91922 -409.91922 -21.625318 49.242707 -13.654431 -100.46423 -409.91922 0 1289300 -409.91933 -409.91933 -6.3263261 -12.830393 0.86805448 -7.01664 -409.91933 0 1289400 -409.91933 -409.91933 2.0938595 -1.2927451 5.269232 2.3050915 -409.91933 0 1289500 -409.91933 -409.91933 -0.51416649 -1.1624946 0.63516526 -1.0151702 -409.91933 0 1289600 -409.91933 -409.91933 -0.62829458 -0.038715842 -1.2039508 -0.64221711 -409.91933 0 1289700 -409.91933 -409.91933 0.034118231 0.024558585 0.033963624 0.043832486 -409.91933 0 1289800 -409.91933 -409.91933 0.00024395927 0.00013561975 0.0011965682 -0.0006003102 -409.91933 0 1289900 -409.91933 -409.91933 4.7798031e-07 2.326879e-06 -4.7063323e-07 -4.2230486e-07 -409.91933 0 1290000 -409.91933 -409.91933 -1.1700966e-08 1.5277451e-08 1.1029124e-08 -6.1409471e-08 -409.91933 0 1290061 -409.91933 -409.91933 7.2732286e-09 -1.523454e-09 1.1489692e-08 1.1853448e-08 -409.91933 0 Loop time of 0.601323 on 1 procs for 795 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 = -409.919215283 -409.919332474 -409.919332474 Force two-norm initial, final = 0.108342 1.45449e-11 Force max component initial, final = 0.0860709 1.01554e-11 Final line search alpha, max atom move = 1 1.01554e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51086 | 0.51086 | 0.51086 | 0.0 | 84.96 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.76 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 3.33 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.12 Other | | 0.05896 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1290061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290061 -409.94422 -409.94422 -91.36082 34.925792 -35.124844 -273.88341 -409.94422 0 1290100 -409.94469 -409.94469 -2.6984284 0.26463029 -1.1970306 -7.1628849 -409.94469 0 1290200 -409.9447 -409.9447 -1.3308963 -0.46420498 -2.7363642 -0.79211959 -409.9447 0 1290300 -409.9447 -409.9447 -1.3415188 0.8980043 -2.0178745 -2.9046861 -409.9447 0 1290400 -409.9447 -409.9447 -0.51508429 -0.72823745 0.022159359 -0.83917477 -409.9447 0 1290500 -409.9447 -409.9447 0.0040463698 0.002898566 0.0072312716 0.002009272 -409.9447 0 1290600 -409.9447 -409.9447 7.2128568e-05 2.1575417e-05 0.00017306279 2.1747499e-05 -409.9447 0 1290700 -409.9447 -409.9447 3.2778447e-07 6.8299867e-07 1.2092535e-07 1.7942938e-07 -409.9447 0 1290791 -409.9447 -409.9447 1.093214e-08 4.6855626e-08 -1.2705336e-08 -1.3538683e-09 -409.9447 0 Loop time of 0.570307 on 1 procs for 730 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 = -409.944224938 -409.944704808 -409.944704808 Force two-norm initial, final = 0.255825 4.21677e-11 Force max component initial, final = 0.234638 4.01371e-11 Final line search alpha, max atom move = 1 4.01371e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47899 | 0.47899 | 0.47899 | 0.0 | 83.99 Neigh | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.85 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 3.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05571 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1290791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290791 -409.98032 -409.98032 -156.28332 31.675027 -56.198195 -444.3268 -409.98032 0 1290800 -409.98113 -409.98113 -120.79189 -17.209842 -162.22887 -182.93696 -409.98113 0 1290900 -409.98139 -409.98139 -1.9110186 -5.7262007 -0.53308765 0.52623263 -409.98139 0 1291000 -409.98139 -409.98139 0.73207992 0.56696226 1.0993493 0.5299282 -409.98139 0 1291100 -409.98139 -409.98139 0.098934964 0.12429312 0.039011458 0.13350031 -409.98139 0 1291200 -409.98139 -409.98139 0.022152669 0.029456357 -0.031502881 0.068504531 -409.98139 0 1291300 -409.98139 -409.98139 -4.4460113e-05 -9.7343734e-05 0.00011901695 -0.00015505355 -409.98139 0 1291400 -409.98139 -409.98139 -2.3384981e-05 -1.9555011e-05 -2.2782158e-05 -2.7817773e-05 -409.98139 0 1291500 -409.98139 -409.98139 -4.4387374e-08 -1.0130653e-07 -8.9450582e-08 5.7594991e-08 -409.98139 0 1291596 -409.98139 -409.98139 -1.4626866e-09 6.0627969e-09 -7.3270948e-09 -3.123762e-09 -409.98139 0 Loop time of 0.646871 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 = -409.980319727 -409.981393558 -409.981393558 Force two-norm initial, final = 0.407122 1.03588e-11 Force max component initial, final = 0.380626 6.27572e-12 Final line search alpha, max atom move = 1 6.27572e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53821 | 0.53821 | 0.53821 | 0.0 | 83.20 Neigh | 0.021888 | 0.021888 | 0.021888 | 0.0 | 3.38 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 3.31 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.06444 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 1291596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291596 -410.02721 -410.02721 -195.91741 71.88769 -70.603227 -589.03668 -410.02721 0 1291600 -410.02806 -410.02806 -647.20466 -1123.1612 -431.38239 -387.07041 -410.02806 0 1291700 -410.02897 -410.02897 0.46702953 -0.24867905 0.67845263 0.97131501 -410.02897 0 1291800 -410.02897 -410.02897 1.4996995 0.8558317 1.5550658 2.088201 -410.02897 0 1291900 -410.02897 -410.02897 0.087914485 0.099655455 -0.020492175 0.18458018 -410.02897 0 1292000 -410.02897 -410.02897 -0.00069834169 0.032284963 -0.011744727 -0.022635262 -410.02897 0 1292100 -410.02897 -410.02897 7.4365177e-06 7.8148513e-06 8.2717102e-06 6.2229917e-06 -410.02897 0 1292200 -410.02897 -410.02897 3.852564e-07 4.9205437e-07 3.5391494e-07 3.097999e-07 -410.02897 0 1292222 -410.02897 -410.02897 -1.7638082e-08 8.2129846e-09 -2.4605959e-08 -3.6521271e-08 -410.02897 0 Loop time of 0.480726 on 1 procs for 626 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 = -410.027207257 -410.02897351 -410.02897351 Force two-norm initial, final = 0.538506 4.03306e-11 Force max component initial, final = 0.504516 3.12831e-11 Final line search alpha, max atom move = 1 3.12831e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39796 | 0.39796 | 0.39796 | 0.0 | 82.78 Neigh | 0.02074 | 0.02074 | 0.02074 | 0.0 | 4.31 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 3.34 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.12 Other | | 0.04529 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1292222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292222 -410.08371 -410.08371 -212.20936 135.311 -78.376339 -693.56274 -410.08371 0 1292300 -410.08606 -410.08606 -17.439058 -34.360834 7.8968683 -25.853207 -410.08606 0 1292400 -410.08611 -410.08611 0.85501701 4.2786226 -2.8483011 1.1347296 -410.08611 0 1292500 -410.08611 -410.08611 0.55801668 0.66131749 1.8228727 -0.8101402 -410.08611 0 1292600 -410.08611 -410.08611 0.018377426 -0.326324 0.15841785 0.22303842 -410.08611 0 1292700 -410.08611 -410.08611 -0.025838268 -0.0064313717 -0.031757253 -0.039326181 -410.08611 0 1292800 -410.08611 -410.08611 3.5803764e-06 -3.7355664e-05 7.2377523e-05 -2.4280729e-05 -410.08611 0 1292900 -410.08611 -410.08611 -2.7593948e-07 3.329743e-07 -1.6222854e-06 4.6149266e-07 -410.08611 0 1293000 -410.08611 -410.08611 1.0038182e-08 1.2417532e-08 1.3055081e-08 4.6419327e-09 -410.08611 0 1293032 -410.08611 -410.08611 -4.4060958e-09 -4.3029132e-09 -2.1449852e-09 -6.770389e-09 -410.08611 0 Loop time of 0.661157 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 = -410.083710634 -410.086109017 -410.086109017 Force two-norm initial, final = 0.638607 8.65146e-12 Force max component initial, final = 0.593936 5.79854e-12 Final line search alpha, max atom move = 1 5.79854e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52743 | 0.52743 | 0.52743 | 0.0 | 79.77 Neigh | 0.04892 | 0.04892 | 0.04892 | 0.0 | 7.40 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.41 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Other | | 0.06131 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 112 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 : 1293032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293032 -410.14716 -410.14716 -216.2042 187.70917 -82.962002 -753.35975 -410.14716 0 1293100 -410.14998 -410.14998 7.1634018 36.087113 2.7503046 -17.347212 -410.14998 0 1293200 -410.15 -410.15 1.183481 0.66577542 1.7875674 1.0971003 -410.15 0 1293300 -410.15 -410.15 0.068038648 0.33158984 -0.33741548 0.20994159 -410.15 0 1293400 -410.15 -410.15 -0.20944152 -0.20241057 -0.14674988 -0.2791641 -410.15 0 1293500 -410.15 -410.15 2.0855362e-05 -2.3209519e-05 5.2226644e-05 3.354896e-05 -410.15 0 1293600 -410.15 -410.15 1.4776763e-05 2.2037423e-05 2.8174151e-05 -5.8812848e-06 -410.15 0 1293677 -410.15 -410.15 4.0013875e-09 -7.6244888e-08 -2.6964782e-08 1.1521383e-07 -410.15 0 Loop time of 0.556469 on 1 procs for 645 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 = -410.147161648 -410.149999336 -410.149999336 Force two-norm initial, final = 0.700247 1.26982e-10 Force max component initial, final = 0.645017 9.86602e-11 Final line search alpha, max atom move = 1 9.86602e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45094 | 0.45094 | 0.45094 | 0.0 | 81.04 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 5.76 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.39 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.12 Other | | 0.05382 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1293677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293677 -410.21334 -410.21334 -211.27814 217.97145 -84.652087 -767.15379 -410.21334 0 1293700 -410.21602 -410.21602 27.591764 89.087358 -37.230115 30.918047 -410.21602 0 1293800 -410.2163 -410.2163 -7.2127463 -9.7575591 -13.901613 2.0209332 -410.2163 0 1293900 -410.2163 -410.2163 -3.2387938 -0.98872509 -8.3919178 -0.33573862 -410.2163 0 1294000 -410.2163 -410.2163 -0.84616696 0.10932626 -0.65188778 -1.9959393 -410.2163 0 1294100 -410.2163 -410.2163 0.024271911 -0.14569769 0.38889859 -0.17038517 -410.2163 0 1294200 -410.2163 -410.2163 -0.069714619 -0.38024944 -0.080889222 0.2519948 -410.2163 0 1294300 -410.2163 -410.2163 -0.036289086 -0.043490487 -0.081138115 0.015761343 -410.2163 0 1294400 -410.2163 -410.2163 -0.00029618139 -0.00093704709 -0.0023023291 0.0023508321 -410.2163 0 1294500 -410.2163 -410.2163 -1.3047881e-05 0.00016371388 -0.00013126341 -7.1594116e-05 -410.2163 0 1294600 -410.2163 -410.2163 6.190624e-08 2.8156129e-08 7.8716505e-08 7.8846087e-08 -410.2163 0 1294700 -410.2163 -410.2163 -2.9860996e-08 -4.1969561e-08 -9.5313493e-09 -3.8082079e-08 -410.2163 0 1294721 -410.2163 -410.2163 -8.3553751e-09 -3.7601685e-08 1.3520637e-09 1.1183496e-08 -410.2163 0 Loop time of 0.81807 on 1 procs for 1044 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 = -410.213342584 -410.216304923 -410.216304923 Force two-norm initial, final = 0.718429 3.37173e-11 Force max component initial, final = 0.6567 3.21745e-11 Final line search alpha, max atom move = 1 3.21745e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6849 | 0.6849 | 0.6849 | 0.0 | 83.72 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 3.19 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 3.28 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.13 Other | | 0.07888 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1294721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294721 -410.27664 -410.27664 -192.315 230.35135 -80.231727 -727.06461 -410.27664 0 1294800 -410.27925 -410.27925 -25.239443 -15.94792 -31.746978 -28.02343 -410.27925 0 1294900 -410.2793 -410.2793 -0.12225883 0.47755317 -2.172349 1.3280194 -410.2793 0 1295000 -410.2793 -410.2793 0.0022691357 0.043720576 0.0098316386 -0.046744807 -410.2793 0 1295100 -410.2793 -410.2793 0.00026309969 0.0017821053 -0.0011239503 0.00013114405 -410.2793 0 1295200 -410.2793 -410.2793 3.365047e-06 -7.2254418e-05 -3.8465556e-05 0.00012081511 -410.2793 0 1295300 -410.2793 -410.2793 6.0887155e-07 -9.3423746e-07 1.4280469e-06 1.3328052e-06 -410.2793 0 1295394 -410.2793 -410.2793 4.0705339e-09 3.7449364e-09 -1.1892575e-08 2.035924e-08 -410.2793 0 Loop time of 0.534423 on 1 procs for 673 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 = -410.276642873 -410.279296656 -410.279296656 Force two-norm initial, final = 0.685741 2.71802e-11 Force max component initial, final = 0.622266 1.74281e-11 Final line search alpha, max atom move = 1 1.74281e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 81.05 Neigh | 0.032858 | 0.032858 | 0.032858 | 0.0 | 6.15 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.40 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.04942 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1295394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295394 -410.33027 -410.33027 -155.06808 221.53535 -69.008978 -617.73061 -410.33027 0 1295400 -410.3316 -410.3316 41.024828 31.141926 45.630459 46.3021 -410.3316 0 1295500 -410.33215 -410.33215 -0.65288278 -1.9959835 -0.4968391 0.53417428 -410.33215 0 1295600 -410.33216 -410.33216 -1.2646069 -0.61886628 -2.2896186 -0.88533574 -410.33216 0 1295700 -410.33216 -410.33216 -0.76498465 -0.48705243 -1.4579199 -0.34998159 -410.33216 0 1295800 -410.33216 -410.33216 0.0048245399 0.02319515 0.010128274 -0.018849804 -410.33216 0 1295900 -410.33216 -410.33216 -0.028463812 -0.034124308 -0.039935008 -0.01133212 -410.33216 0 1295982 -410.33216 -410.33216 0.0002685693 0.0021746977 -0.00048970944 -0.00087928039 -410.33216 0 Loop time of 0.538677 on 1 procs for 588 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 = -410.330270183 -410.33215629 -410.33215629 Force two-norm initial, final = 0.58842 2.05923e-06 Force max component initial, final = 0.528603 1.86022e-06 Final line search alpha, max atom move = 1 1.86022e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43237 | 0.43237 | 0.43237 | 0.0 | 80.27 Neigh | 0.043612 | 0.043612 | 0.043612 | 0.0 | 8.10 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.0454 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 76 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 : 1295982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295982 -410.36694 -410.36694 -97.749864 186.68747 -53.121226 -426.81584 -410.36694 0 1296000 -410.36771 -410.36771 31.160183 56.13807 11.730737 25.611742 -410.36771 0 1296100 -410.36782 -410.36782 -3.4874291 1.3022417 -1.8754396 -9.8890894 -410.36782 0 1296200 -410.36782 -410.36782 0.055306476 -1.0779044 0.58727274 0.65655109 -410.36782 0 1296300 -410.36782 -410.36782 0.046157976 0.609456 -0.58284235 0.11186028 -410.36782 0 1296400 -410.36782 -410.36782 -0.099421967 -0.074633551 -0.21537996 -0.0082523924 -410.36782 0 1296500 -410.36782 -410.36782 -0.19798527 -0.11568396 -0.30468683 -0.17358502 -410.36782 0 1296600 -410.36782 -410.36782 -0.13540455 -0.18200841 -0.099524203 -0.12468102 -410.36782 0 1296700 -410.36782 -410.36782 0.00054085658 -0.0119706 0.01662176 -0.0030285895 -410.36782 0 1296800 -410.36782 -410.36782 2.0240294e-05 1.8396435e-05 1.9808619e-05 2.2515827e-05 -410.36782 0 1296805 -410.36782 -410.36782 -1.2041519e-07 -3.4939293e-07 -7.7741971e-07 7.6556708e-07 -410.36782 0 Loop time of 0.653724 on 1 procs for 823 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 = -410.366943559 -410.367822113 -410.367822113 Force two-norm initial, final = 0.416285 5.54283e-09 Force max component initial, final = 0.365186 1.35349e-09 Final line search alpha, max atom move = 1 1.35349e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54558 | 0.54558 | 0.54558 | 0.0 | 83.46 Neigh | 0.021671 | 0.021671 | 0.021671 | 0.0 | 3.31 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 3.31 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.13 Other | | 0.06382 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1296805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296805 -410.3805 -410.3805 -24.857496 123.93901 -36.620804 -161.89069 -410.3805 0 1296900 -410.38064 -410.38064 -0.248355 0.23768083 4.563691 -5.5464369 -410.38064 0 1297000 -410.38064 -410.38064 0.24904759 -0.20873926 0.45298062 0.50290141 -410.38064 0 1297100 -410.38064 -410.38064 0.11696591 -0.029700913 0.22650026 0.15409839 -410.38064 0 1297200 -410.38064 -410.38064 0.0083048723 0.011135272 0.0055327371 0.0082466077 -410.38064 0 1297300 -410.38064 -410.38064 2.3770714e-06 6.2008178e-06 1.8587745e-06 -9.2837814e-07 -410.38064 0 1297400 -410.38064 -410.38064 1.1497408e-09 -2.90118e-08 -8.2373703e-09 4.0698393e-08 -410.38064 0 1297424 -410.38064 -410.38064 4.4840444e-08 8.0345849e-09 1.029779e-08 1.1618896e-07 -410.38064 0 Loop time of 0.688191 on 1 procs for 619 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 = -410.380499161 -410.38063892 -410.38063892 Force two-norm initial, final = 0.182131 1.00462e-10 Force max component initial, final = 0.138503 9.94107e-11 Final line search alpha, max atom move = 1 9.94107e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60035 | 0.60035 | 0.60035 | 0.0 | 87.24 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 1.63 Comm | 0.031118 | 0.031118 | 0.031118 | 0.0 | 4.52 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.08 Other | | 0.04482 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 29 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 : 1297424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297424 -410.36799 -410.36799 54.189523 39.985931 -21.670355 144.25299 -410.36799 0 1297500 -410.36816 -410.36816 4.8510263 3.9665374 -8.5331927 19.119734 -410.36816 0 1297600 -410.36817 -410.36817 0.82533674 0.16132613 0.3362827 1.9784014 -410.36817 0 1297700 -410.36817 -410.36817 0.55933357 1.2482387 0.62097993 -0.19121791 -410.36817 0 1297800 -410.36817 -410.36817 -0.86858812 -1.4910117 0.70745904 -1.8222117 -410.36817 0 1297900 -410.36817 -410.36817 0.076024143 0.094249621 0.077822267 0.05600054 -410.36817 0 1298000 -410.36817 -410.36817 0.0017749806 0.0024035307 0.0010673958 0.0018540153 -410.36817 0 1298074 -410.36817 -410.36817 -3.3649105e-06 -1.2878848e-05 -1.7236096e-05 2.0020212e-05 -410.36817 0 Loop time of 0.709129 on 1 procs for 650 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 = -410.367989935 -410.368165902 -410.368165902 Force two-norm initial, final = 0.140974 5.14852e-08 Force max component initial, final = 0.123411 1.71272e-08 Final line search alpha, max atom move = 1 1.71272e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59655 | 0.59655 | 0.59655 | 0.0 | 84.12 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 1.72 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 2.47 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.10 Other | | 0.08207 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1298074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298074 -410.33085 -410.33085 125.83824 -53.806647 -8.8918291 440.2132 -410.33085 0 1298100 -410.33183 -410.33183 9.4587338 11.805631 11.36127 5.2093005 -410.33183 0 1298200 -410.3319 -410.3319 -0.17079105 -2.3115228 -0.227442 2.0265916 -410.3319 0 1298300 -410.3319 -410.3319 2.242712 1.8703302 2.9987647 1.8590411 -410.3319 0 1298400 -410.3319 -410.3319 -0.52704987 -0.62410996 -0.69126176 -0.26577789 -410.3319 0 1298500 -410.3319 -410.3319 0.019636419 0.029842457 0.051096152 -0.022029351 -410.3319 0 1298600 -410.3319 -410.3319 -2.1074889e-05 -2.5951482e-05 -2.9937645e-05 -7.3355399e-06 -410.3319 0 1298673 -410.3319 -410.3319 1.4324166e-08 -4.70092e-07 9.9400932e-08 4.1366357e-07 -410.3319 0 Loop time of 0.566908 on 1 procs for 599 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 = -410.330851863 -410.331904558 -410.331904558 Force two-norm initial, final = 0.40262 5.78877e-10 Force max component initial, final = 0.376626 4.02272e-10 Final line search alpha, max atom move = 1 4.02272e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46871 | 0.46871 | 0.46871 | 0.0 | 82.68 Neigh | 0.033823 | 0.033823 | 0.033823 | 0.0 | 5.97 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 2.87 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.11 Other | | 0.04733 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 54 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 : 1298673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298673 -410.27411 -410.27411 177.31847 -145.43312 1.8273233 675.5612 -410.27411 0 1298700 -410.27622 -410.27622 14.512116 31.518928 37.677837 -25.660419 -410.27622 0 1298800 -410.27641 -410.27641 -4.8124904 2.3984587 -12.450822 -4.3851076 -410.27641 0 1298900 -410.27641 -410.27641 0.1344197 -0.57924548 0.41733336 0.56517121 -410.27641 0 1299000 -410.27641 -410.27641 -0.0010653437 0.031821718 -0.014170845 -0.020846905 -410.27641 0 1299100 -410.27641 -410.27641 -4.8043555e-05 -4.751278e-05 -4.7197227e-05 -4.9420658e-05 -410.27641 0 1299177 -410.27641 -410.27641 2.1786966e-07 2.3880823e-07 1.8805623e-07 2.267445e-07 -410.27641 0 Loop time of 0.417292 on 1 procs for 504 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 = -410.274111771 -410.276411021 -410.276411021 Force two-norm initial, final = 0.624314 3.46944e-10 Force max component initial, final = 0.578035 2.04402e-10 Final line search alpha, max atom move = 1 2.04402e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 79.63 Neigh | 0.031076 | 0.031076 | 0.031076 | 0.0 | 7.45 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 3.44 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.12 Other | | 0.03894 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1299177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299177 -410.20434 -410.20434 208.32109 -217.32419 13.534128 828.75333 -410.20434 0 1299200 -410.20751 -410.20751 -34.803589 -25.002193 -49.976759 -29.431815 -410.20751 0 1299300 -410.20768 -410.20768 1.7543103 -1.0580269 2.8937816 3.4271761 -410.20768 0 1299400 -410.20768 -410.20768 0.144375 0.27121411 0.33507484 -0.17316394 -410.20768 0 1299500 -410.20768 -410.20768 0.025444521 0.018023255 0.019359637 0.03895067 -410.20768 0 1299600 -410.20768 -410.20768 -8.7924014e-07 -4.6960852e-05 3.4240404e-05 1.0082728e-05 -410.20768 0 1299700 -410.20768 -410.20768 3.1467018e-07 2.9822943e-07 3.5275324e-07 2.9302788e-07 -410.20768 0 1299790 -410.20768 -410.20768 -1.9445876e-09 -7.2328073e-09 -2.9766334e-10 1.6967078e-09 -410.20768 0 Loop time of 0.478367 on 1 procs for 613 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 = -410.20433536 -410.207681138 -410.207681138 Force two-norm initial, final = 0.773126 9.01401e-12 Force max component initial, final = 0.70921 6.19205e-12 Final line search alpha, max atom move = 1 6.19205e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39719 | 0.39719 | 0.39719 | 0.0 | 83.03 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 4.22 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.27 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04465 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 49 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 : 1299790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299790 -410.12809 -410.12809 229.48005 -251.10824 27.92136 911.62702 -410.12809 0 1299800 -410.13139 -410.13139 40.406193 9.8459555 289.54083 -178.1682 -410.13139 0 1299900 -410.13201 -410.13201 1.5512318 -1.6064725 0.32908266 5.9310853 -410.13201 0 1300000 -410.13202 -410.13202 2.0474325 4.1398207 1.6751034 0.3273735 -410.13202 0 1300100 -410.13202 -410.13202 0.74900303 -0.086673028 1.9187193 0.41496286 -410.13202 0 1300200 -410.13202 -410.13202 0.0085687924 0.092408963 -0.096338076 0.02963549 -410.13202 0 1300300 -410.13202 -410.13202 0.0049936649 0.0023552695 0.0075576176 0.0050681074 -410.13202 0 1300400 -410.13202 -410.13202 0.00086033129 -0.0010290001 0.0032940071 0.00031598692 -410.13202 0 1300427 -410.13202 -410.13202 0.00039429237 0.00046336566 0.00032673738 0.00039277406 -410.13202 0 Loop time of 0.50947 on 1 procs for 637 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 = -410.128091244 -410.13202209 -410.13202209 Force two-norm initial, final = 0.852838 7.15588e-07 Force max component initial, final = 0.780257 3.96766e-07 Final line search alpha, max atom move = 1 3.96766e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41237 | 0.41237 | 0.41237 | 0.0 | 80.94 Neigh | 0.028245 | 0.028245 | 0.028245 | 0.0 | 5.54 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.12 Other | | 0.05128 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1300427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300427 -410.05147 -410.05147 247.96394 -241.32613 41.625037 943.5929 -410.05147 0 1300500 -410.05548 -410.05548 -36.865754 -48.569999 -27.458588 -34.568674 -410.05548 0 1300600 -410.05551 -410.05551 0.050615049 -0.25021444 -1.0683548 1.4704143 -410.05551 0 1300700 -410.05551 -410.05551 1.5193382 3.3412012 0.98950737 0.2273059 -410.05551 0 1300800 -410.05552 -410.05552 0.016986409 0.15989637 -0.09116093 -0.017776213 -410.05552 0 1300900 -410.05552 -410.05552 0.001808457 0.0037552722 0.0011626145 0.00050748443 -410.05552 0 1301000 -410.05552 -410.05552 3.8802151e-05 2.7227358e-05 6.8006347e-06 8.2378461e-05 -410.05552 0 1301100 -410.05552 -410.05552 5.8818152e-07 1.8220678e-06 -3.7831318e-06 3.7256085e-06 -410.05552 0 1301200 -410.05552 -410.05552 2.8093337e-07 2.0397682e-07 3.6414264e-07 2.7468067e-07 -410.05552 0 1301226 -410.05552 -410.05552 -4.6187e-08 -5.8884608e-08 -4.2365709e-08 -3.7310683e-08 -410.05552 0 Loop time of 1.01871 on 1 procs for 799 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 = -410.051465617 -410.055515203 -410.055515203 Force two-norm initial, final = 0.877656 7.18718e-11 Force max component initial, final = 0.807763 5.04302e-11 Final line search alpha, max atom move = 1 5.04302e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.845 | 0.845 | 0.845 | 0.0 | 82.95 Neigh | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.57 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 2.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.1254 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 64 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 : 1301226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301226 -409.97978 -409.97978 260.34474 -198.28886 50.08449 929.23858 -409.97978 0 1301300 -409.98349 -409.98349 -1.5350549 -5.9989763 4.7426076 -3.3487959 -409.98349 0 1301400 -409.98353 -409.98353 -0.40504036 -0.57531827 -1.131411 0.49160819 -409.98353 0 1301500 -409.98353 -409.98353 -0.10573297 0.051211914 0.0030825904 -0.3714934 -409.98353 0 1301600 -409.98353 -409.98353 -0.0001218323 -0.0021935087 -0.0021278801 0.0039558919 -409.98353 0 1301700 -409.98353 -409.98353 -7.2321221e-06 -6.009459e-05 3.717059e-05 1.2276339e-06 -409.98353 0 1301800 -409.98353 -409.98353 -7.477335e-09 -4.0180302e-08 4.8769439e-08 -3.1021142e-08 -409.98353 0 1301850 -409.98353 -409.98353 -1.4256342e-09 -1.5209411e-09 -2.2867247e-09 -4.6923701e-10 -409.98353 0 Loop time of 0.622424 on 1 procs for 624 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 = -409.979777572 -409.983534176 -409.983534176 Force two-norm initial, final = 0.854988 3.01144e-12 Force max component initial, final = 0.795637 1.95833e-12 Final line search alpha, max atom move = 1 1.95833e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50334 | 0.50334 | 0.50334 | 0.0 | 80.87 Neigh | 0.031787 | 0.031787 | 0.031787 | 0.0 | 5.11 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 3.39 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.13 Other | | 0.06527 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1301850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301850 -409.917 -409.917 259.88135 -135.99456 50.547712 865.09089 -409.917 0 1301900 -409.92006 -409.92006 1.7905752 58.19397 -39.96418 -12.858063 -409.92006 0 1302000 -409.92014 -409.92014 0.65579457 1.0132273 0.85547956 0.09867685 -409.92014 0 1302100 -409.92014 -409.92014 -0.34847039 -0.27723522 -0.64375027 -0.12442569 -409.92014 0 1302200 -409.92014 -409.92014 -0.026998967 -0.020066729 -0.061092867 0.00016269438 -409.92014 0 1302300 -409.92014 -409.92014 -0.0081711224 0.02664374 -0.028924512 -0.022232596 -409.92014 0 1302400 -409.92014 -409.92014 -3.8138802e-06 0.00047982998 -0.00022797846 -0.00026329316 -409.92014 0 1302480 -409.92014 -409.92014 4.3633588e-05 3.3170733e-05 4.9956979e-05 4.7773051e-05 -409.92014 0 Loop time of 1.09605 on 1 procs for 630 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 = -409.917003757 -409.920139082 -409.920139082 Force two-norm initial, final = 0.786834 6.74557e-08 Force max component initial, final = 0.740877 4.27932e-08 Final line search alpha, max atom move = 1 4.27932e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90871 | 0.90871 | 0.90871 | 0.0 | 82.91 Neigh | 0.032253 | 0.032253 | 0.032253 | 0.0 | 2.94 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 1.70 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.07 Other | | 0.1357 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1302480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302480 -409.86532 -409.86532 240.58224 -75.419872 43.587237 753.57936 -409.86532 0 1302500 -409.86741 -409.86741 -94.806506 -182.73786 -34.550814 -67.130841 -409.86741 0 1302600 -409.86763 -409.86763 -1.2802079 -1.4880906 -0.82765739 -1.5248758 -409.86763 0 1302700 -409.86764 -409.86764 1.4005941 1.5392047 2.5163275 0.14625014 -409.86764 0 1302800 -409.86764 -409.86764 0.64402127 0.3246578 0.84535739 0.76204863 -409.86764 0 1302900 -409.86764 -409.86764 -0.00017762235 0.042587146 -0.0010743075 -0.042045705 -409.86764 0 1303000 -409.86764 -409.86764 0.0012378781 0.0016797144 0.0045268124 -0.0024928924 -409.86764 0 1303100 -409.86764 -409.86764 5.4588933e-06 -2.699021e-05 7.0478876e-08 4.3296411e-05 -409.86764 0 1303200 -409.86764 -409.86764 -9.2169167e-07 -1.6713559e-06 -1.9814661e-06 8.8774699e-07 -409.86764 0 1303232 -409.86764 -409.86764 -4.1268581e-08 -1.0506205e-06 -4.1912186e-07 1.3459366e-06 -409.86764 0 Loop time of 1.11788 on 1 procs for 752 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 = -409.86531669 -409.867637123 -409.867637123 Force two-norm initial, final = 0.679527 1.51674e-09 Force max component initial, final = 0.645523 1.15284e-09 Final line search alpha, max atom move = 1 1.15284e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89822 | 0.89822 | 0.89822 | 0.0 | 80.35 Neigh | 0.042059 | 0.042059 | 0.042059 | 0.0 | 3.76 Comm | 0.038457 | 0.038457 | 0.038457 | 0.0 | 3.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.1382 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1303232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303232 -409.82531 -409.82531 199.09338 -40.822091 30.559642 607.54258 -409.82531 0 1303300 -409.82677 -409.82677 -1.450282 -2.7918913 6.9872588 -8.5462134 -409.82677 0 1303400 -409.82679 -409.82679 2.319014 3.0483622 -1.6944822 5.603162 -409.82679 0 1303500 -409.82679 -409.82679 0.24623751 -0.12932323 1.0405819 -0.17254616 -409.82679 0 1303600 -409.82679 -409.82679 -0.25063593 -0.29201962 -0.23647918 -0.22340898 -409.82679 0 1303700 -409.82679 -409.82679 0.00054528002 0.009572115 -0.0094691332 0.0015328582 -409.82679 0 1303800 -409.82679 -409.82679 9.5361435e-06 -0.00021092275 0.00011948834 0.00012004284 -409.82679 0 1303900 -409.82679 -409.82679 1.7892515e-07 2.4723191e-07 1.62614e-07 1.2692954e-07 -409.82679 0 1303973 -409.82679 -409.82679 1.6671047e-07 2.5265814e-07 8.8020351e-08 1.5945291e-07 -409.82679 0 Loop time of 0.752975 on 1 procs for 741 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 = -409.825309897 -409.826787821 -409.826787821 Force two-norm initial, final = 0.545248 2.8717e-10 Force max component initial, final = 0.520538 2.16524e-10 Final line search alpha, max atom move = 1 2.16524e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62426 | 0.62426 | 0.62426 | 0.0 | 82.91 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 3.99 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 3.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.12 Other | | 0.07356 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 62 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 : 1303973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303973 -409.79693 -409.79693 142.72265 -33.087452 16.227709 445.0277 -409.79693 0 1304000 -409.79762 -409.79762 3.729283 -32.108872 36.520898 6.7758234 -409.79762 0 1304100 -409.79769 -409.79769 0.24494599 3.4267707 -8.7498355 6.0579027 -409.79769 0 1304200 -409.79769 -409.79769 -0.25457018 0.44393496 -0.41809139 -0.78955412 -409.79769 0 1304300 -409.79769 -409.79769 -0.39519064 -0.9839453 -0.62533473 0.42370812 -409.79769 0 1304400 -409.79769 -409.79769 0.040607601 0.090455244 0.014761966 0.016605593 -409.79769 0 1304500 -409.79769 -409.79769 6.8806703e-05 0.00016696061 2.5742605e-05 1.371689e-05 -409.79769 0 1304600 -409.79769 -409.79769 4.5603899e-07 5.5125426e-07 -2.847116e-06 3.6639787e-06 -409.79769 0 1304700 -409.79769 -409.79769 4.1532632e-07 3.3854694e-07 5.2071684e-07 3.8671518e-07 -409.79769 0 1304800 -409.79769 -409.79769 -1.1762116e-08 -3.2969764e-08 5.8309556e-09 -8.1475413e-09 -409.79769 0 1304808 -409.79769 -409.79769 -4.2231084e-09 -2.9372849e-09 -7.1500855e-09 -2.5819548e-09 -409.79769 0 Loop time of 0.813648 on 1 procs for 835 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 = -409.796926781 -409.797692852 -409.797692852 Force two-norm initial, final = 0.3982 9.3962e-12 Force max component initial, final = 0.381364 6.12811e-12 Final line search alpha, max atom move = 1 6.12811e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68792 | 0.68792 | 0.68792 | 0.0 | 84.55 Neigh | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.63 Comm | 0.027416 | 0.027416 | 0.027416 | 0.0 | 3.37 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.11 Other | | 0.07582 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1304808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304808 -409.78056 -409.78056 87.857198 -23.846732 7.0605217 280.3578 -409.78056 0 1304900 -409.78084 -409.78084 -14.243347 -23.529237 -7.335593 -11.865211 -409.78084 0 1305000 -409.78084 -409.78084 0.56907392 0.10391788 0.4742053 1.1290986 -409.78084 0 1305100 -409.78084 -409.78084 0.29152517 0.2349812 0.034888462 0.60470583 -409.78084 0 1305200 -409.78084 -409.78084 -0.75179453 -0.68713268 -0.78324553 -0.78500539 -409.78084 0 1305300 -409.78084 -409.78084 0.00010820844 -0.00036106755 -0.00037231318 0.0010580061 -409.78084 0 1305312 -409.78084 -409.78084 0.00021462949 0.0016655898 -0.00061704181 -0.00040465953 -409.78084 0 Loop time of 0.650692 on 1 procs for 504 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 = -409.780561869 -409.780841874 -409.780841874 Force two-norm initial, final = 0.249547 2.24599e-06 Force max component initial, final = 0.240282 1.42765e-06 Final line search alpha, max atom move = 1 1.42765e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53458 | 0.53458 | 0.53458 | 0.0 | 82.16 Neigh | 0.014734 | 0.014734 | 0.014734 | 0.0 | 2.26 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 2.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.08593 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 28 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 : 1305312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305312 -409.77698 -409.77698 45.359257 11.527589 4.4009104 120.14927 -409.77698 0 1305400 -409.77703 -409.77703 0.4489242 0.26486113 0.74228945 0.33962202 -409.77703 0 1305500 -409.77703 -409.77703 0.034000012 0.036264078 0.031296198 0.034439761 -409.77703 0 1305508 -409.77703 -409.77703 0.015188569 0.11992969 -0.13438989 0.060025907 -409.77703 0 Loop time of 0.305953 on 1 procs for 196 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 = -409.77698403 -409.777026167 -409.777026167 Force two-norm initial, final = 0.105811 0.000164311 Force max component initial, final = 0.102983 0.000115195 Final line search alpha, max atom move = 1 0.000115195 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26502 | 0.26502 | 0.26502 | 0.0 | 86.62 Neigh | 0.006602 | 0.006602 | 0.006602 | 0.0 | 2.16 Comm | 0.0085769 | 0.0085769 | 0.0085769 | 0.0 | 2.80 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.06 Other | | 0.02552 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1305508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305508 -409.78625 -409.78625 4.4467315 51.938123 2.9805927 -41.578521 -409.78625 0 1305600 -409.78629 -409.78629 -1.6207306 -1.8311932 -1.7742484 -1.2567503 -409.78629 0 1305700 -409.78629 -409.78629 -0.30977816 -0.86061439 -0.87979522 0.81107511 -409.78629 0 1305800 -409.78629 -409.78629 0.79523947 0.72174115 0.65206966 1.0119076 -409.78629 0 1305900 -409.78629 -409.78629 -0.015186635 -0.027711459 -0.077010253 0.059161807 -409.78629 0 1306000 -409.78629 -409.78629 -0.0048491542 -0.0039122453 -0.0051360134 -0.0054992041 -409.78629 0 1306100 -409.78629 -409.78629 -0.00091322008 -0.00033670064 -0.00072079304 -0.0016821666 -409.78629 0 1306200 -409.78629 -409.78629 -9.3428153e-07 -5.0893228e-07 -2.8099531e-07 -2.012917e-06 -409.78629 0 1306300 -409.78629 -409.78629 -1.9646522e-08 -1.0168867e-07 4.7702216e-08 -4.9531058e-09 -409.78629 0 1306343 -409.78629 -409.78629 7.7897524e-10 2.7179052e-10 1.9979202e-09 6.7215009e-11 -409.78629 0 Loop time of 1.34476 on 1 procs for 835 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 = -409.786253239 -409.786294269 -409.786294269 Force two-norm initial, final = 0.0642787 2.63414e-12 Force max component initial, final = 0.0445191 1.71254e-12 Final line search alpha, max atom move = 1 1.71254e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 85.71 Neigh | 0.0028665 | 0.0028665 | 0.0028665 | 0.0 | 0.21 Comm | 0.053838 | 0.053838 | 0.053838 | 0.0 | 4.00 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.07 Other | | 0.1344 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1306343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306343 -409.80737 -409.80737 -52.176677 61.98506 -2.9825713 -215.53252 -409.80737 0 1306400 -409.80766 -409.80766 -12.396413 -13.103679 -4.6450199 -19.440541 -409.80766 0 1306500 -409.80766 -409.80766 0.86238297 1.1642709 0.41054033 1.0123377 -409.80766 0 1306600 -409.80766 -409.80766 0.8177198 0.85691817 1.3347873 0.2614539 -409.80766 0 1306700 -409.80766 -409.80766 -1.1637294 -1.6628061 -0.61064732 -1.2177348 -409.80766 0 1306800 -409.80766 -409.80766 -0.0018988503 -9.8637859e-05 -0.0064685158 0.00087060271 -409.80766 0 1306900 -409.80766 -409.80766 -1.226857e-05 0.0002122973 -0.00011269014 -0.00013641287 -409.80766 0 1307000 -409.80766 -409.80766 -1.1955374e-08 6.2840456e-07 -6.3178136e-08 -6.0109254e-07 -409.80766 0 1307100 -409.80766 -409.80766 -3.0738359e-08 -2.8581885e-08 -2.306233e-08 -4.0570863e-08 -409.80766 0 1307137 -409.80766 -409.80766 -2.3201128e-09 -2.8450945e-09 -4.5075017e-09 3.922578e-10 -409.80766 0 Loop time of 0.583675 on 1 procs for 794 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 = -409.807371976 -409.807663246 -409.807663246 Force two-norm initial, final = 0.205358 5.44793e-12 Force max component initial, final = 0.184745 3.86343e-12 Final line search alpha, max atom move = 1 3.86343e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48933 | 0.48933 | 0.48933 | 0.0 | 83.84 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 3.06 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 3.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05606 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1307137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307137 -409.83934 -409.83934 -122.8725 49.336747 -15.792895 -402.16135 -409.83934 0 1307200 -409.84014 -409.84014 48.593592 54.746471 54.099979 36.934327 -409.84014 0 1307300 -409.84016 -409.84016 -0.82386924 -0.82750797 -0.60184579 -1.042254 -409.84016 0 1307400 -409.84016 -409.84016 -0.082536449 -0.25502282 0.0043228998 0.0030905766 -409.84016 0 1307500 -409.84016 -409.84016 -0.0044828228 0.0093692832 -0.0017321562 -0.021085595 -409.84016 0 1307600 -409.84016 -409.84016 0.00052911211 0.0010214738 0.00027416078 0.00029170172 -409.84016 0 1307700 -409.84016 -409.84016 1.7219744e-05 3.0237953e-05 -5.5002286e-06 2.6921508e-05 -409.84016 0 1307800 -409.84016 -409.84016 6.6891644e-08 1.5767893e-07 -1.1822061e-07 1.6121662e-07 -409.84016 0 1307834 -409.84016 -409.84016 -1.200365e-08 -1.5780932e-08 -9.7063942e-09 -1.0523625e-08 -409.84016 0 Loop time of 0.655547 on 1 procs for 697 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 = -409.839339392 -409.840163189 -409.840163189 Force two-norm initial, final = 0.366433 2.06546e-11 Force max component initial, final = 0.344695 1.35238e-11 Final line search alpha, max atom move = 1 1.35238e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54846 | 0.54846 | 0.54846 | 0.0 | 83.66 Neigh | 0.020518 | 0.020518 | 0.020518 | 0.0 | 3.13 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 2.76 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.0677 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1307834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307834 -409.88218 -409.88218 -190.49719 47.539213 -31.063094 -587.96768 -409.88218 0 1307900 -409.88374 -409.88374 -15.972687 4.3041764 -21.794265 -30.427972 -409.88374 0 1308000 -409.88379 -409.88379 -2.7885924 1.8911677 -3.4664078 -6.7905371 -409.88379 0 1308100 -409.88379 -409.88379 -2.2988536 -3.4587187 -0.74226115 -2.6955808 -409.88379 0 1308200 -409.8838 -409.8838 0.021943586 -0.068158498 -0.049290568 0.18327982 -409.8838 0 1308300 -409.8838 -409.8838 0.028496528 0.040687779 0.020992868 0.023808936 -409.8838 0 1308400 -409.8838 -409.8838 6.8626538e-07 2.9400631e-06 3.5508159e-06 -4.4320829e-06 -409.8838 0 1308500 -409.8838 -409.8838 2.3739353e-08 7.0583293e-07 4.4120715e-07 -1.075822e-06 -409.8838 0 1308545 -409.8838 -409.8838 -2.2624538e-08 -5.7143196e-08 -5.6002928e-09 -5.1301263e-09 -409.8838 0 Loop time of 0.561057 on 1 procs for 711 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 = -409.882179848 -409.883795134 -409.883795134 Force two-norm initial, final = 0.530266 4.96788e-11 Force max component initial, final = 0.503891 4.89605e-11 Final line search alpha, max atom move = 1 4.89605e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45337 | 0.45337 | 0.45337 | 0.0 | 80.81 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 5.97 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.13 Other | | 0.05351 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1308545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308545 -409.93636 -409.93636 -238.64215 74.561483 -42.04115 -748.44677 -409.93636 0 1308600 -409.9388 -409.9388 -12.601372 -20.641636 -14.563918 -2.5985612 -409.9388 0 1308700 -409.93885 -409.93885 -7.4974254 -10.132777 -8.1060505 -4.2534491 -409.93885 0 1308800 -409.93887 -409.93887 -6.7843788 -9.0857083 -9.2659982 -2.0014301 -409.93887 0 1308900 -409.93888 -409.93888 -2.4061657 -0.59362501 -3.759941 -2.8649311 -409.93888 0 1309000 -409.93888 -409.93888 1.5071393 -0.19928486 2.6042626 2.1164402 -409.93888 0 1309100 -409.93888 -409.93888 0.37399567 0.27111114 0.15448698 0.69638889 -409.93888 0 1309200 -409.93888 -409.93888 0.4744369 0.93902379 0.00079454469 0.48349238 -409.93888 0 1309300 -409.93888 -409.93888 -0.12947589 -0.27532493 -0.14500316 0.031900428 -409.93888 0 1309400 -409.93888 -409.93888 2.3468502e-05 0.0027062622 -6.6350768e-05 -0.0025695059 -409.93888 0 1309500 -409.93888 -409.93888 9.3567944e-06 5.3429044e-05 -1.6363698e-05 -8.994963e-06 -409.93888 0 1309600 -409.93888 -409.93888 -1.5568094e-07 -3.3433927e-06 -3.654305e-07 3.2417804e-06 -409.93888 0 1309700 -409.93888 -409.93888 1.1193489e-09 8.4174928e-10 8.3757617e-09 -5.8594644e-09 -409.93888 0 1309715 -409.93888 -409.93888 -1.2993843e-09 -2.9060843e-09 -3.082283e-09 2.0902144e-09 -409.93888 0 Loop time of 0.936322 on 1 procs for 1170 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 = -409.93635588 -409.938884964 -409.938884964 Force two-norm initial, final = 0.674061 6.38136e-12 Force max component initial, final = 0.641306 2.64043e-12 Final line search alpha, max atom move = 1 2.64043e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74657 | 0.74657 | 0.74657 | 0.0 | 79.73 Neigh | 0.051084 | 0.051084 | 0.051084 | 0.0 | 5.46 Comm | 0.031286 | 0.031286 | 0.031286 | 0.0 | 3.34 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.13 Other | | 0.106 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1309715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309715 -410.00134 -410.00134 -262.24737 120.83392 -45.973335 -861.60271 -410.00134 0 1309800 -410.00464 -410.00464 -3.1032048 2.7289827 20.4138 -32.452397 -410.00464 0 1309900 -410.00469 -410.00469 -0.2684787 -0.51130981 -0.63941861 0.34529232 -410.00469 0 1310000 -410.00469 -410.00469 0.0010064647 -0.019522284 0.02587566 -0.0033339819 -410.00469 0 1310100 -410.00469 -410.00469 -0.00016096642 -0.0013087673 0.00031833537 0.00050753264 -410.00469 0 1310200 -410.00469 -410.00469 2.6263911e-08 1.2939291e-06 1.2307607e-06 -2.445898e-06 -410.00469 0 1310237 -410.00469 -410.00469 2.0332018e-08 3.4107807e-08 3.6443938e-08 -9.5556902e-09 -410.00469 0 Loop time of 0.42398 on 1 procs for 522 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 = -410.001337341 -410.004692418 -410.004692418 Force two-norm initial, final = 0.778877 1.15029e-10 Force max component initial, final = 0.738097 3.22268e-11 Final line search alpha, max atom move = 1 3.22268e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33358 | 0.33358 | 0.33358 | 0.0 | 78.68 Neigh | 0.035387 | 0.035387 | 0.035387 | 0.0 | 8.35 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 3.57 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.03928 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 90 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 : 1310237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310237 -410.07473 -410.07473 -265.36869 165.91994 -42.828563 -919.19745 -410.07473 0 1310300 -410.07853 -410.07853 11.049992 26.446071 -76.463496 83.1674 -410.07853 0 1310400 -410.07864 -410.07864 -2.1564006 4.6919362 -4.1149456 -7.0461923 -410.07864 0 1310500 -410.07864 -410.07864 -1.17536 -2.025754 -0.31732919 -1.1829968 -410.07864 0 1310600 -410.07864 -410.07864 0.079315423 1.6950886 -1.9318006 0.47465824 -410.07864 0 1310700 -410.07864 -410.07864 -0.019919849 -0.061598874 0.0030632355 -0.0012239069 -410.07864 0 1310800 -410.07864 -410.07864 0.00024160205 -0.0095075187 0.0027983735 0.0074339514 -410.07864 0 1310900 -410.07864 -410.07864 -0.00011044226 0.001153874 -0.00037273027 -0.0011124705 -410.07864 0 1310917 -410.07864 -410.07864 -5.5068989e-05 -0.0012230186 -0.00030755809 0.0013653697 -410.07864 0 Loop time of 0.521743 on 1 procs for 680 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 = -410.074727303 -410.078638106 -410.078638106 Force two-norm initial, final = 0.836351 1.91133e-06 Force max component initial, final = 0.787245 1.16958e-06 Final line search alpha, max atom move = 1 1.16958e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42334 | 0.42334 | 0.42334 | 0.0 | 81.14 Neigh | 0.028509 | 0.028509 | 0.028509 | 0.0 | 5.46 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 3.43 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.12 Other | | 0.05124 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 70 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 : 1310917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310917 -410.15227 -410.15227 -253.72051 197.75036 -34.910547 -924.00134 -410.15227 0 1311000 -410.15631 -410.15631 0.63359843 10.181887 -17.203271 8.9221797 -410.15631 0 1311100 -410.15635 -410.15635 -0.50690477 -0.55184268 0.27871384 -1.2475855 -410.15635 0 1311200 -410.15635 -410.15635 -0.79293119 -0.97885429 -0.50469878 -0.8952405 -410.15635 0 1311300 -410.15635 -410.15635 0.029326491 0.63612063 -0.18662482 -0.36151633 -410.15635 0 1311400 -410.15635 -410.15635 -0.0030237344 -0.018463555 -0.0012526442 0.010644996 -410.15635 0 1311500 -410.15635 -410.15635 5.8386665e-06 -1.5019155e-05 -5.0872231e-05 8.3407385e-05 -410.15635 0 1311571 -410.15635 -410.15635 6.9879489e-06 -6.5476846e-06 1.6271178e-05 1.1240353e-05 -410.15635 0 Loop time of 0.497721 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 = -410.152268381 -410.156350351 -410.156350351 Force two-norm initial, final = 0.846552 1.85966e-08 Force max component initial, final = 0.791169 1.39293e-08 Final line search alpha, max atom move = 1 1.39293e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40426 | 0.40426 | 0.40426 | 0.0 | 81.22 Neigh | 0.028288 | 0.028288 | 0.028288 | 0.0 | 5.68 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 3.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.12 Other | | 0.04739 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1311571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311571 -410.22835 -410.22835 -235.18568 202.40033 -27.331634 -880.62575 -410.22835 0 1311600 -410.23188 -410.23188 -42.617297 -87.492848 12.083126 -52.442169 -410.23188 0 1311700 -410.23216 -410.23216 -0.70421154 3.6083199 -2.5102187 -3.2107358 -410.23216 0 1311800 -410.23216 -410.23216 -0.044295928 -1.9848621 1.1807956 0.67117875 -410.23216 0 1311900 -410.23216 -410.23216 0.32654018 0.83218222 1.629613 -1.4821746 -410.23216 0 1312000 -410.23216 -410.23216 -0.084714966 -0.20941299 0.099376159 -0.14410807 -410.23216 0 1312074 -410.23216 -410.23216 -0.067192707 -0.079924698 -0.035483904 -0.086169518 -410.23216 0 Loop time of 0.411996 on 1 procs for 503 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 = -410.228354826 -410.232161642 -410.232161642 Force two-norm initial, final = 0.809782 0.000105706 Force max component initial, final = 0.753859 7.37818e-05 Final line search alpha, max atom move = 1 7.37818e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31734 | 0.31734 | 0.31734 | 0.0 | 77.03 Neigh | 0.041758 | 0.041758 | 0.041758 | 0.0 | 10.14 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 3.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.12 Other | | 0.03754 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 89 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 : 1312074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312074 -410.29656 -410.29656 -212.82382 169.92593 -24.96539 -783.43201 -410.29656 0 1312100 -410.29933 -410.29933 -36.782647 -46.40002 -13.524184 -50.423737 -410.29933 0 1312200 -410.29961 -410.29961 1.0169298 0.43591908 3.2120133 -0.59714306 -410.29961 0 1312300 -410.29961 -410.29961 -0.21261052 -0.20059877 -0.21445705 -0.22277576 -410.29961 0 1312400 -410.29961 -410.29961 0.011724514 0.011935907 0.012938254 0.010299379 -410.29961 0 1312500 -410.29961 -410.29961 -0.00019350349 9.2046464e-05 -0.0005076862 -0.00016487072 -410.29961 0 1312600 -410.29961 -410.29961 -8.0017473e-09 -2.1954545e-08 -2.1954586e-08 1.9903889e-08 -410.29961 0 1312700 -410.29961 -410.29961 -8.9455126e-10 -2.0751532e-09 7.7326037e-11 -6.8582664e-10 -410.29961 0 1312714 -410.29961 -410.29961 4.3946559e-09 8.9807185e-10 3.0072255e-09 9.2786703e-09 -410.29961 0 Loop time of 0.662058 on 1 procs for 640 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 = -410.296561271 -410.299609266 -410.299609266 Force two-norm initial, final = 0.718552 9.56664e-12 Force max component initial, final = 0.670519 7.94303e-12 Final line search alpha, max atom move = 1 7.94303e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57896 | 0.57896 | 0.57896 | 0.0 | 87.45 Neigh | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.86 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.04709 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1312714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312714 -410.35011 -410.35011 -179.91292 103.84317 -26.430557 -617.15138 -410.35011 0 1312800 -410.35197 -410.35197 -3.1422139 -18.067354 -11.295541 19.936253 -410.35197 0 1312900 -410.352 -410.352 1.2426906 -2.5779342 2.8038773 3.5021286 -410.352 0 1313000 -410.352 -410.352 0.87127667 3.2181319 -0.097959148 -0.5063428 -410.352 0 1313100 -410.352 -410.352 0.10027208 -1.2087394 0.87176239 0.63779325 -410.352 0 1313200 -410.352 -410.352 0.00038900722 0.0029535572 -0.001883509 9.6973478e-05 -410.352 0 1313300 -410.352 -410.352 0.00020934609 0.00024518436 0.00037454331 8.3105962e-06 -410.352 0 1313400 -410.352 -410.352 1.1146258e-07 -5.8570363e-07 -4.548038e-07 1.3748952e-06 -410.352 0 1313465 -410.352 -410.352 -1.3453187e-09 4.6810885e-09 3.1218205e-09 -1.1838865e-08 -410.352 0 Loop time of 0.606926 on 1 procs for 751 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350111928 -410.351999902 -410.351999902 Force two-norm initial, final = 0.561297 1.38475e-11 Force max component initial, final = 0.528108 1.01323e-11 Final line search alpha, max atom move = 1 1.01323e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50453 | 0.50453 | 0.50453 | 0.0 | 83.13 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 4.02 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 3.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.13 Other | | 0.05711 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 67 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 : 1313465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313465 -410.38263 -410.38263 -126.23747 19.330379 -23.151705 -374.89108 -410.38263 0 1313500 -410.38328 -410.38328 6.6859417 27.97461 -15.994739 8.0779533 -410.38328 0 1313600 -410.38333 -410.38333 -6.783299 -5.0428667 -6.2776696 -9.0293606 -410.38333 0 1313700 -410.38333 -410.38333 0.28716839 0.96894752 -0.55416048 0.44671812 -410.38333 0 1313800 -410.38333 -410.38333 0.12511367 -0.0063867092 0.24521968 0.13650805 -410.38333 0 1313900 -410.38333 -410.38333 0.00072078036 -0.0028543335 0.0033735086 0.001643166 -410.38333 0 1314000 -410.38333 -410.38333 5.3201189e-05 -0.00062124233 0.00054914534 0.00023170056 -410.38333 0 1314100 -410.38333 -410.38333 3.2845943e-06 7.1230847e-07 -2.8210854e-06 1.196256e-05 -410.38333 0 1314150 -410.38333 -410.38333 5.6956888e-07 -2.5996845e-06 3.1977348e-06 1.1106563e-06 -410.38333 0 Loop time of 0.535994 on 1 procs for 685 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 = -410.382634274 -410.38333135 -410.38333135 Force two-norm initial, final = 0.337329 3.6966e-09 Force max component initial, final = 0.320753 2.73568e-09 Final line search alpha, max atom move = 1 2.73568e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43788 | 0.43788 | 0.43788 | 0.0 | 81.69 Neigh | 0.024944 | 0.024944 | 0.024944 | 0.0 | 4.65 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 3.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.13 Other | | 0.05395 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1314150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314150 -410.38973 -410.38973 -51.41934 -68.394328 -8.7942853 -77.069406 -410.38973 0 1314200 -410.38979 -410.38979 0.99307561 0.9501376 0.94839584 1.0806934 -410.38979 0 1314300 -410.38979 -410.38979 -0.76431433 -1.1456588 -0.76712941 -0.38015474 -410.38979 0 1314400 -410.38979 -410.38979 0.0035028028 -0.012726837 0.018187098 0.0050481465 -410.38979 0 1314462 -410.38979 -410.38979 0.0027826776 0.0048433063 0.00038789879 0.0031168278 -410.38979 0 Loop time of 0.244031 on 1 procs for 312 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 = -410.38972709 -410.389788341 -410.389788341 Force two-norm initial, final = 0.0933184 1.22512e-05 Force max component initial, final = 0.065933 4.1434e-06 Final line search alpha, max atom move = 1 4.1434e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.203 | 0.203 | 0.203 | 0.0 | 83.19 Neigh | 0.0079508 | 0.0079508 | 0.0079508 | 0.0 | 3.26 Comm | 0.0082362 | 0.0082362 | 0.0082362 | 0.0 | 3.38 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.12 Other | | 0.0245 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1314462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314462 -410.37084 -410.37084 31.099682 -149.36841 15.465291 227.20217 -410.37084 0 1314500 -410.37115 -410.37115 4.1325487 -23.277454 24.940837 10.734263 -410.37115 0 1314600 -410.37116 -410.37116 -0.086770089 -0.0079020731 -0.12475177 -0.12765642 -410.37116 0 1314700 -410.37116 -410.37116 -0.014338397 0.021898057 -0.049251673 -0.015661576 -410.37116 0 1314800 -410.37116 -410.37116 -0.00053986815 0.0017907996 -0.0002622251 -0.0031481789 -410.37116 0 1314879 -410.37116 -410.37116 3.7851258e-08 6.0045874e-07 6.0513551e-07 -1.0920405e-06 -410.37116 0 Loop time of 0.311276 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 = -410.370842098 -410.371158784 -410.371158784 Force two-norm initial, final = 0.24388 1.2244e-09 Force max component initial, final = 0.194364 9.34114e-10 Final line search alpha, max atom move = 1 9.34114e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25889 | 0.25889 | 0.25889 | 0.0 | 83.17 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 3.57 Comm | 0.010495 | 0.010495 | 0.010495 | 0.0 | 3.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.12 Other | | 0.03033 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 28 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 : 1314879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314879 -410.32974 -410.32974 103.82023 -215.61535 44.741612 482.33442 -410.32974 0 1314900 -410.33084 -410.33084 5.1374014 7.6277649 21.426599 -13.64216 -410.33084 0 1315000 -410.33095 -410.33095 -0.046797681 -0.55924626 -3.7970861 4.2159393 -410.33095 0 1315100 -410.33095 -410.33095 -0.030913931 0.061567767 -0.028171483 -0.12613808 -410.33095 0 1315200 -410.33095 -410.33095 0.0027062493 0.041793618 0.0066585215 -0.040333391 -410.33095 0 1315300 -410.33095 -410.33095 9.0946761e-06 1.05152e-05 1.0933122e-05 5.8357069e-06 -410.33095 0 1315385 -410.33095 -410.33095 5.8327251e-09 1.4780572e-08 1.5793652e-08 -1.3076049e-08 -410.33095 0 Loop time of 0.37571 on 1 procs for 506 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 = -410.329740491 -410.330952163 -410.330952163 Force two-norm initial, final = 0.475779 2.29817e-11 Force max component initial, final = 0.412633 1.35117e-11 Final line search alpha, max atom move = 1 1.35117e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30911 | 0.30911 | 0.30911 | 0.0 | 82.27 Neigh | 0.017551 | 0.017551 | 0.017551 | 0.0 | 4.67 Comm | 0.012837 | 0.012837 | 0.012837 | 0.0 | 3.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03562 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1315385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315385 -410.27288 -410.27288 156.16114 -260.60188 72.392746 656.69255 -410.27288 0 1315400 -410.2748 -410.2748 -84.470748 -107.04348 -113.74578 -32.622985 -410.2748 0 1315500 -410.27506 -410.27506 -6.1774453 -18.014105 14.713014 -15.231245 -410.27506 0 1315600 -410.27506 -410.27506 1.0127919 1.542093 0.13350844 1.3627743 -410.27506 0 1315700 -410.27506 -410.27506 -0.00063193865 0.00083411916 -0.0010122714 -0.0017176637 -410.27506 0 1315800 -410.27506 -410.27506 1.9733722e-05 1.9401459e-05 1.9991953e-05 1.9807754e-05 -410.27506 0 1315866 -410.27506 -410.27506 -1.733411e-08 -4.9731168e-09 -3.72723e-08 -9.7569121e-09 -410.27506 0 Loop time of 0.369549 on 1 procs for 481 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 = -410.272884933 -410.275058426 -410.275058426 Force two-norm initial, final = 0.638502 3.94875e-11 Force max component initial, final = 0.56184 3.18903e-11 Final line search alpha, max atom move = 1 3.18903e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2963 | 0.2963 | 0.2963 | 0.0 | 80.18 Neigh | 0.025423 | 0.025423 | 0.025423 | 0.0 | 6.88 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 3.49 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.13 Other | | 0.03436 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1315866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315866 -410.20733 -410.20733 190.66617 -277.1283 92.535139 756.59167 -410.20733 0 1315900 -410.21003 -410.21003 -6.4978333 -45.532418 16.111655 9.927263 -410.21003 0 1316000 -410.21014 -410.21014 -6.537186 -8.5691867 -2.8359177 -8.2064535 -410.21014 0 1316100 -410.21014 -410.21014 0.049061292 0.74774397 -0.13043413 -0.47012597 -410.21014 0 1316200 -410.21014 -410.21014 0.00027201189 0.0041707741 0.0011992021 -0.0045539405 -410.21014 0 1316225 -410.21014 -410.21014 -0.0068082285 -0.014302028 0.002456441 -0.0085790987 -410.21014 0 Loop time of 0.281739 on 1 procs for 359 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 = -410.207330479 -410.210142092 -410.210142092 Force two-norm initial, final = 0.729845 1.45403e-05 Force max component initial, final = 0.647387 1.22427e-05 Final line search alpha, max atom move = 1 1.22427e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22195 | 0.22195 | 0.22195 | 0.0 | 78.78 Neigh | 0.023806 | 0.023806 | 0.023806 | 0.0 | 8.45 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 3.53 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.11 Other | | 0.02567 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 62 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 : 1316225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316225 -410.25799 -410.25799 -192.80433 -33.947469 20.614992 -565.08052 -410.25799 0 1316300 -410.25955 -410.25955 14.685657 -7.2967599 43.540997 7.8127327 -410.25955 0 1316400 -410.25956 -410.25956 -2.2710148 -2.543727 -1.3983247 -2.8709927 -410.25956 0 1316500 -410.25956 -410.25956 0.98126853 0.054963834 2.7191073 0.16973445 -410.25956 0 1316600 -410.25956 -410.25956 0.081417697 0.25856394 -0.062670418 0.048359569 -410.25956 0 1316683 -410.25956 -410.25956 0.0024269471 0.0001410383 0.0055854115 0.0015543914 -410.25956 0 Loop time of 0.343974 on 1 procs for 458 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 = -410.257994614 -410.259560064 -410.259560064 Force two-norm initial, final = 0.510334 6.73241e-06 Force max component initial, final = 0.48359 4.77889e-06 Final line search alpha, max atom move = 1 4.77889e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28324 | 0.28324 | 0.28324 | 0.0 | 82.34 Neigh | 0.015698 | 0.015698 | 0.015698 | 0.0 | 4.56 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 3.39 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03287 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1316683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316683 -410.19321 -410.19321 200.03306 -277.40991 135.60198 741.90712 -410.19321 0 1316700 -410.19559 -410.19559 -27.306423 65.924088 44.071955 -191.91531 -410.19559 0 1316800 -410.19587 -410.19587 2.9400163 5.2381988 -2.1267512 5.7086013 -410.19587 0 1316900 -410.19587 -410.19587 -0.081145691 0.59125739 -0.27597283 -0.55872163 -410.19587 0 1317000 -410.19587 -410.19587 0.73617236 1.052864 0.43581709 0.71983604 -410.19587 0 1317100 -410.19587 -410.19587 0.020449517 0.1029612 0.1579219 -0.19953455 -410.19587 0 1317200 -410.19587 -410.19587 0.00014103114 0.00060669641 0.00036389504 -0.00054749805 -410.19587 0 1317300 -410.19587 -410.19587 2.5171549e-06 4.9621471e-07 1.3255561e-06 5.7296938e-06 -410.19587 0 1317400 -410.19587 -410.19587 3.9410546e-09 5.3643279e-09 3.4133278e-09 3.045508e-09 -410.19587 0 1317403 -410.19587 -410.19587 -3.9362583e-08 -5.0032046e-08 -5.2619661e-08 -1.5436042e-08 -410.19587 0 Loop time of 0.543966 on 1 procs for 720 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 = -410.193212241 -410.195871297 -410.195871297 Force two-norm initial, final = 0.721917 6.40514e-11 Force max component initial, final = 0.634818 4.50275e-11 Final line search alpha, max atom move = 1 4.50275e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 81.74 Neigh | 0.027601 | 0.027601 | 0.027601 | 0.0 | 5.07 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.40 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.05238 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 71 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 : 1317403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317403 -410.131 -410.131 217.07177 -232.11461 132.03938 751.29055 -410.131 0 1317500 -410.13359 -410.13359 0.064784625 0.10330662 0.55508806 -0.46404081 -410.13359 0 1317600 -410.13359 -410.13359 0.028609759 -0.001684212 0.20141425 -0.11390076 -410.13359 0 1317700 -410.13359 -410.13359 -0.041905988 0.046628242 -0.19048817 0.018141966 -410.13359 0 1317800 -410.13359 -410.13359 0.0001812144 0.0063973556 -0.0018587878 -0.0039949246 -410.13359 0 1317900 -410.13359 -410.13359 7.4518462e-09 -3.6735818e-07 6.5992586e-07 -2.7021214e-07 -410.13359 0 1317932 -410.13359 -410.13359 1.4446834e-08 3.5534353e-08 -5.0907072e-09 1.2896857e-08 -410.13359 0 Loop time of 0.428557 on 1 procs for 529 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 = -410.130999517 -410.133592892 -410.133592892 Force two-norm initial, final = 0.71579 1.20723e-10 Force max component initial, final = 0.642946 3.04214e-11 Final line search alpha, max atom move = 1 3.04214e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3486 | 0.3486 | 0.3486 | 0.0 | 81.34 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 5.40 Comm | 0.014742 | 0.014742 | 0.014742 | 0.0 | 3.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04144 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1317932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317932 -410.0752 -410.0752 228.21379 -151.43578 121.82098 714.25617 -410.0752 0 1318000 -410.07742 -410.07742 -5.6614348 -7.0071223 3.8981566 -13.875339 -410.07742 0 1318100 -410.07743 -410.07743 -0.27281345 -1.8903874 0.21709256 0.85485451 -410.07743 0 1318200 -410.07743 -410.07743 0.36713031 0.62524769 0.54212234 -0.065979104 -410.07743 0 1318300 -410.07743 -410.07743 -0.00021138029 0.00022786928 9.5471953e-05 -0.00095748212 -410.07743 0 1318400 -410.07743 -410.07743 -3.842096e-07 -2.6259948e-06 3.3297302e-06 -1.8563642e-06 -410.07743 0 1318435 -410.07743 -410.07743 6.8315422e-08 2.1319676e-07 5.6130243e-08 -6.4380736e-08 -410.07743 0 Loop time of 0.694894 on 1 procs for 503 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075202616 -410.077434802 -410.077434802 Force two-norm initial, final = 0.663992 2.01935e-10 Force max component initial, final = 0.611358 1.82542e-10 Final line search alpha, max atom move = 1 1.82542e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58745 | 0.58745 | 0.58745 | 0.0 | 84.54 Neigh | 0.017894 | 0.017894 | 0.017894 | 0.0 | 2.58 Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 6.11 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.04649 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1318435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318435 -410.02895 -410.02895 224.42559 -63.679206 105.48188 631.47409 -410.02895 0 1318500 -410.03061 -410.03061 0.24792548 5.4713796 -2.6624855 -2.0651177 -410.03061 0 1318600 -410.03062 -410.03062 1.8753639 1.9054847 -0.41639096 4.1369981 -410.03062 0 1318700 -410.03062 -410.03062 2.3364139 1.4684628 5.5093308 0.031448159 -410.03062 0 1318800 -410.03063 -410.03063 1.1589935 2.2309872 -0.70365907 1.9496524 -410.03063 0 1318900 -410.03063 -410.03063 0.32187751 0.75066521 0.20234503 0.0126223 -410.03063 0 1319000 -410.03063 -410.03063 0.19464754 0.15063071 0.33205887 0.10125304 -410.03063 0 1319100 -410.03063 -410.03063 0.29309489 0.0086715425 0.35461982 0.51599331 -410.03063 0 1319200 -410.03063 -410.03063 0.00040232937 0.00084331806 0.00083169991 -0.00046802986 -410.03063 0 1319300 -410.03063 -410.03063 -4.5515846e-06 -6.6176508e-06 -4.7045235e-06 -2.3325795e-06 -410.03063 0 1319400 -410.03063 -410.03063 1.8340653e-07 3.0493002e-07 2.5000272e-08 2.2028929e-07 -410.03063 0 1319436 -410.03063 -410.03063 -4.1555247e-09 -8.749057e-09 -8.5667702e-09 4.8492532e-09 -410.03063 0 Loop time of 1.34677 on 1 procs for 1001 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 = -410.028948755 -410.030626159 -410.030626159 Force two-norm initial, final = 0.576428 1.29507e-11 Force max component initial, final = 0.540601 7.49193e-12 Final line search alpha, max atom move = 1 7.49193e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 86.38 Neigh | 0.033319 | 0.033319 | 0.033319 | 0.0 | 2.47 Comm | 0.029045 | 0.029045 | 0.029045 | 0.0 | 2.16 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.09 Other | | 0.1196 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1319436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319436 -409.99393 -409.99393 194.02288 -8.9990656 81.885096 509.1826 -409.99393 0 1319500 -409.99497 -409.99497 -1.4796659 -0.57549825 -3.4340664 -0.42943306 -409.99497 0 1319600 -409.99498 -409.99498 -0.75581774 -2.7886829 0.62094062 -0.099710951 -409.99498 0 1319700 -409.99498 -409.99498 -1.3151833 -0.15656615 -1.5778926 -2.2110913 -409.99498 0 1319800 -409.99498 -409.99498 0.03023912 0.055199563 0.00060925503 0.034908541 -409.99498 0 1319900 -409.99498 -409.99498 0.033803324 0.041763365 0.032138618 0.02750799 -409.99498 0 1320000 -409.99498 -409.99498 0.031713395 0.082507277 0.0025724825 0.010060424 -409.99498 0 1320100 -409.99498 -409.99498 0.0036848629 0.0015933582 0.0084397779 0.0010214527 -409.99498 0 1320195 -409.99498 -409.99498 0.0016256179 0.0013273676 0.0017934345 0.0017560516 -409.99498 0 Loop time of 0.721605 on 1 procs for 759 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 = -409.993927002 -409.994976507 -409.994976507 Force two-norm initial, final = 0.46099 2.43788e-06 Force max component initial, final = 0.435989 1.53589e-06 Final line search alpha, max atom move = 1 1.53589e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60183 | 0.60183 | 0.60183 | 0.0 | 83.40 Neigh | 0.017657 | 0.017657 | 0.017657 | 0.0 | 2.45 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 3.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.13 Other | | 0.07676 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1320195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320195 -409.97079 -409.97079 139.50829 2.7770452 53.175607 362.57221 -409.97079 0 1320200 -409.97113 -409.97113 -75.863774 -33.671236 -88.910158 -105.00993 -409.97113 0 1320300 -409.97129 -409.97129 -2.5882722 -8.00581 -13.079234 13.320227 -409.97129 0 1320400 -409.97129 -409.97129 0.51242194 0.56281639 0.46876625 0.50568319 -409.97129 0 1320448 -409.97129 -409.97129 -0.014109276 -0.0045865688 0.016187859 -0.053929119 -409.97129 0 Loop time of 0.275879 on 1 procs for 253 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 = -409.970794125 -409.971290566 -409.971290566 Force two-norm initial, final = 0.32595 6.4908e-05 Force max component initial, final = 0.310503 4.61832e-05 Final line search alpha, max atom move = 1 4.61832e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22109 | 0.22109 | 0.22109 | 0.0 | 80.14 Neigh | 0.016868 | 0.016868 | 0.016868 | 0.0 | 6.11 Comm | 0.008749 | 0.008749 | 0.008749 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.11 Other | | 0.02881 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 32 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 : 1320448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320448 -409.95979 -409.95979 81.26887 7.9685704 25.949985 209.88806 -409.95979 0 1320500 -409.95993 -409.95993 7.002643 7.4901477 4.6809646 8.8368166 -409.95993 0 1320600 -409.95993 -409.95993 -0.71315996 -1.0661721 -1.5885842 0.5152764 -409.95993 0 1320700 -409.95993 -409.95993 -0.61783218 -0.76913755 -0.69207514 -0.39228386 -409.95993 0 1320800 -409.95993 -409.95993 -0.13545428 -0.039150034 -0.054680461 -0.31253234 -409.95993 0 1320900 -409.95993 -409.95993 -0.0095702144 -0.032906196 0.0019183177 0.002277235 -409.95993 0 1321000 -409.95993 -409.95993 -3.8900239e-07 0.00059110955 -0.00035704133 -0.00023523522 -409.95993 0 1321100 -409.95993 -409.95993 3.1547879e-05 1.9258845e-05 3.9363477e-05 3.6021314e-05 -409.95993 0 1321200 -409.95993 -409.95993 -2.0562681e-06 -6.2997703e-07 -2.1603731e-06 -3.3784541e-06 -409.95993 0 1321245 -409.95993 -409.95993 5.1884806e-09 -1.0810531e-08 2.502003e-08 1.3559431e-09 -409.95993 0 Loop time of 0.723145 on 1 procs for 797 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 = -409.959790341 -409.959930272 -409.959930272 Force two-norm initial, final = 0.186337 2.45386e-11 Force max component initial, final = 0.179766 2.1431e-11 Final line search alpha, max atom move = 1 2.1431e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60971 | 0.60971 | 0.60971 | 0.0 | 84.31 Neigh | 0.010176 | 0.010176 | 0.010176 | 0.0 | 1.41 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 3.34 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.07801 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1321245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321245 -409.96099 -409.96099 30.187426 29.400266 2.7825492 58.379464 -409.96099 0 1321300 -409.96101 -409.96101 0.81481001 1.3864495 -0.29512452 1.353105 -409.96101 0 1321400 -409.96101 -409.96101 0.89178874 2.4982511 -0.50752089 0.68463599 -409.96101 0 1321500 -409.96101 -409.96101 0.11649801 0.18340566 0.043199037 0.12288932 -409.96101 0 1321600 -409.96101 -409.96101 0.070080264 0.11147698 0.020225611 0.078538195 -409.96101 0 1321700 -409.96101 -409.96101 -0.0034543079 -0.0033349075 -0.0038296098 -0.0031984066 -409.96101 0 1321800 -409.96101 -409.96101 -9.0503926e-07 2.9627975e-06 4.3429961e-07 -6.1122149e-06 -409.96101 0 1321893 -409.96101 -409.96101 -8.1258802e-08 -8.3999333e-08 -8.6823375e-08 -7.2953698e-08 -409.96101 0 Loop time of 0.608127 on 1 procs for 648 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 = -409.960994044 -409.96100826 -409.96100826 Force two-norm initial, final = 0.0578378 1.23153e-10 Force max component initial, final = 0.0500046 7.43706e-11 Final line search alpha, max atom move = 1 7.43706e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51329 | 0.51329 | 0.51329 | 0.0 | 84.40 Neigh | 0.0041637 | 0.0041637 | 0.0041637 | 0.0 | 0.68 Comm | 0.02451 | 0.02451 | 0.02451 | 0.0 | 4.03 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.06521 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1321893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321893 -409.97411 -409.97411 -28.4814 36.237524 -20.936702 -100.74502 -409.97411 0 1321900 -409.97421 -409.97421 9.8555536 -2.2364497 6.5992765 25.203834 -409.97421 0 1322000 -409.97423 -409.97423 0.98152823 1.2374131 0.89602363 0.81114796 -409.97423 0 1322100 -409.97423 -409.97423 -0.029045668 0.045009184 0.0047743781 -0.13692056 -409.97423 0 1322200 -409.97423 -409.97423 -0.00047697821 -0.00036902618 -0.0010047663 -5.714211e-05 -409.97423 0 1322300 -409.97423 -409.97423 1.9755386e-07 -1.5093431e-06 2.5160538e-06 -4.1404915e-07 -409.97423 0 1322385 -409.97423 -409.97423 9.6125702e-10 8.9063319e-09 3.1940637e-09 -9.2166245e-09 -409.97423 0 Loop time of 0.451654 on 1 procs for 492 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 = -409.974111414 -409.97423285 -409.97423285 Force two-norm initial, final = 0.106129 1.62694e-11 Force max component initial, final = 0.0862944 7.89468e-12 Final line search alpha, max atom move = 1 7.89468e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38052 | 0.38052 | 0.38052 | 0.0 | 84.25 Neigh | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 1.79 Comm | 0.014714 | 0.014714 | 0.014714 | 0.0 | 3.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04766 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1322385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322385 -409.99864 -409.99864 -97.547906 22.689015 -47.350709 -267.98202 -409.99864 0 1322400 -409.99906 -409.99906 -60.831655 -8.9063425 -60.209044 -113.37958 -409.99906 0 1322500 -409.99911 -409.99911 0.44816778 -0.98799514 -0.65100399 2.9835025 -409.99911 0 1322600 -409.99911 -409.99911 -1.265999 -0.92778835 -2.5716331 -0.29857562 -409.99911 0 1322700 -409.99912 -409.99912 -0.18776634 -0.40150848 0.52420153 -0.68599208 -409.99912 0 1322800 -409.99912 -409.99912 0.16373977 0.7210117 -0.55969151 0.32989911 -409.99912 0 1322900 -409.99912 -409.99912 0.023658701 0.11384969 -0.14662017 0.10374659 -409.99912 0 1323000 -409.99912 -409.99912 0.00071669163 -0.00031671682 0.0020081128 0.00045867895 -409.99912 0 1323090 -409.99912 -409.99912 -6.6008083e-07 1.7351195e-07 -2.5944469e-06 4.4069245e-07 -409.99912 0 Loop time of 0.667125 on 1 procs for 705 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 = -409.998637965 -409.999115418 -409.999115418 Force two-norm initial, final = 0.25178 9.19446e-08 Force max component initial, final = 0.229536 2.42787e-08 Final line search alpha, max atom move = 1 2.42787e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56241 | 0.56241 | 0.56241 | 0.0 | 84.30 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 1.78 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 3.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.07024 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1323090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323090 -410.03418 -410.03418 -155.11595 32.243837 -71.372152 -426.21954 -410.03418 0 1323100 -410.03501 -410.03501 17.397187 141.57603 149.67663 -239.0611 -410.03501 0 1323200 -410.0352 -410.0352 -7.8541913 -2.3577226 -4.3544454 -16.850406 -410.0352 0 1323300 -410.03521 -410.03521 0.1848533 -0.045968489 3.0111857 -2.4106573 -410.03521 0 1323400 -410.03521 -410.03521 -0.046352452 -0.75714751 1.1703994 -0.55230923 -410.03521 0 1323500 -410.03521 -410.03521 -0.01632675 -0.012041211 -0.02029722 -0.016641819 -410.03521 0 1323582 -410.03521 -410.03521 0.0010100051 0.00106359 0.0010404203 0.00092600514 -410.03521 0 Loop time of 0.546149 on 1 procs for 492 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 = -410.034177463 -410.035208497 -410.035208497 Force two-norm initial, final = 0.393926 1.77341e-06 Force max component initial, final = 0.36504 9.10759e-07 Final line search alpha, max atom move = 1 9.10759e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44298 | 0.44298 | 0.44298 | 0.0 | 81.11 Neigh | 0.030518 | 0.030518 | 0.030518 | 0.0 | 5.59 Comm | 0.024382 | 0.024382 | 0.024382 | 0.0 | 4.46 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.04761 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 1323582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323582 -410.08006 -410.08006 -186.5805 85.188826 -88.476931 -556.45339 -410.08006 0 1323600 -410.08154 -410.08154 3.5586844 54.920774 -14.113644 -30.131077 -410.08154 0 1323700 -410.0817 -410.0817 11.582015 13.416128 5.3982445 15.931674 -410.0817 0 1323800 -410.08171 -410.08171 -1.2991022 -1.5846098 -0.87340459 -1.4392923 -410.08171 0 1323900 -410.08171 -410.08171 -0.59452177 -1.0312462 -0.43061069 -0.32170838 -410.08171 0 1324000 -410.08171 -410.08171 -0.6309379 -0.91194516 -0.41161002 -0.56925852 -410.08171 0 1324100 -410.08171 -410.08171 -0.054112861 -0.13072208 -0.24150419 0.20988768 -410.08171 0 1324136 -410.08171 -410.08171 -0.095609815 -0.065651351 -0.14393778 -0.077240313 -410.08171 0 Loop time of 0.480699 on 1 procs for 554 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 = -410.080061159 -410.081709462 -410.081709462 Force two-norm initial, final = 0.514522 0.000167403 Force max component initial, final = 0.476513 0.00012324 Final line search alpha, max atom move = 1 0.00012324 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3851 | 0.3851 | 0.3851 | 0.0 | 80.11 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 7.10 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 3.38 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04462 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1324136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324136 -410.13464 -410.13464 -197.94618 154.31966 -100.11241 -648.0458 -410.13464 0 1324200 -410.1368 -410.1368 12.152141 5.9859251 10.083091 20.387407 -410.1368 0 1324300 -410.13683 -410.13683 0.25420613 0.17178802 0.13393471 0.45689566 -410.13683 0 1324400 -410.13683 -410.13683 -0.11259527 -0.38417956 0.021684135 0.024709617 -410.13683 0 1324500 -410.13683 -410.13683 0.0014839921 0.037505408 0.008570101 -0.041623533 -410.13683 0 1324589 -410.13683 -410.13683 -0.00042332363 0.0049206526 -0.011292948 0.005102324 -410.13683 0 Loop time of 0.409073 on 1 procs for 453 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134643352 -410.136832632 -410.136832632 Force two-norm initial, final = 0.605825 1.15109e-05 Force max component initial, final = 0.554853 9.66748e-06 Final line search alpha, max atom move = 1 9.66748e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33464 | 0.33464 | 0.33464 | 0.0 | 81.80 Neigh | 0.017709 | 0.017709 | 0.017709 | 0.0 | 4.33 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 3.36 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.04232 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1324589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324589 -410.19487 -410.19487 -200.16848 206.25027 -108.87697 -697.87873 -410.19487 0 1324600 -410.19701 -410.19701 -36.461412 -49.122087 -32.316172 -27.945975 -410.19701 0 1324700 -410.1974 -410.1974 1.9180275 3.4888938 -8.1120033 10.377192 -410.1974 0 1324800 -410.19741 -410.19741 -0.34879218 0.54716776 -1.12989 -0.46365432 -410.19741 0 1324900 -410.19741 -410.19741 -0.39521048 -0.72832586 0.24935756 -0.70666314 -410.19741 0 1325000 -410.19741 -410.19741 -0.0029638495 0.017841053 -0.035369868 0.0086372668 -410.19741 0 1325034 -410.19741 -410.19741 -0.027279029 -0.042544172 -0.0070587367 -0.032234179 -410.19741 0 Loop time of 0.399856 on 1 procs for 445 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 = -410.194872827 -410.197406236 -410.197406236 Force two-norm initial, final = 0.660111 4.64474e-05 Force max component initial, final = 0.597412 3.64056e-05 Final line search alpha, max atom move = 1 3.64056e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31819 | 0.31819 | 0.31819 | 0.0 | 79.58 Neigh | 0.02787 | 0.02787 | 0.02787 | 0.0 | 6.97 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 3.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03928 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1325034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325034 -410.25624 -410.25624 -194.64879 232.81076 -114.8513 -701.90581 -410.25624 0 1325100 -410.25875 -410.25875 -21.774827 -19.066229 -28.399378 -17.858873 -410.25875 0 1325200 -410.25879 -410.25879 5.1559413 11.868413 -0.92774077 4.5271519 -410.25879 0 1325300 -410.25879 -410.25879 2.5099164 1.5477613 1.3466487 4.6353391 -410.25879 0 1325400 -410.25879 -410.25879 0.84555373 2.0562859 0.10211044 0.37826482 -410.25879 0 1325500 -410.25879 -410.25879 0.017549744 0.018652199 0.022265966 0.011731068 -410.25879 0 1325600 -410.25879 -410.25879 -1.3906444e-05 0.0011535952 -0.00028260576 -0.00091270882 -410.25879 0 1325700 -410.25879 -410.25879 -2.5870336e-06 -1.2368769e-06 -4.4746957e-06 -2.0495282e-06 -410.25879 0 1325800 -410.25879 -410.25879 1.3988194e-07 2.0251725e-07 6.0364681e-08 1.5676388e-07 -410.25879 0 1325880 -410.25879 -410.25879 -5.7411134e-09 -7.1704376e-09 -5.7394038e-09 -4.3134987e-09 -410.25879 0 Loop time of 0.72616 on 1 procs for 846 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 = -410.25623523 -410.258790706 -410.258790706 Force two-norm initial, final = 0.669941 9.59151e-12 Force max component initial, final = 0.600751 6.13454e-12 Final line search alpha, max atom move = 1 6.13454e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59801 | 0.59801 | 0.59801 | 0.0 | 82.35 Neigh | 0.029934 | 0.029934 | 0.029934 | 0.0 | 4.12 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 3.40 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.13 Other | | 0.07239 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1325880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325880 -410.31284 -410.31284 -171.94585 242.18644 -112.47376 -645.55023 -410.31284 0 1325900 -410.31481 -410.31481 16.428425 15.334281 25.02129 8.9297036 -410.31481 0 1326000 -410.31497 -410.31497 -3.106823 0.098482938 -3.5724952 -5.8464569 -410.31497 0 1326100 -410.31497 -410.31497 -1.5071856 -0.80503084 -0.85686612 -2.85966 -410.31497 0 1326200 -410.31497 -410.31497 -1.1284074 -1.3528256 -0.15973117 -1.8726655 -410.31497 0 1326300 -410.31497 -410.31497 0.024459378 -0.03193024 0.044615427 0.060692945 -410.31497 0 1326400 -410.31497 -410.31497 0.00049131474 -0.00018421512 0.00073976265 0.00091839667 -410.31497 0 1326416 -410.31497 -410.31497 -0.00028479109 -0.00038540964 0.00038936751 -0.00085833113 -410.31497 0 Loop time of 0.47477 on 1 procs for 536 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 = -410.312837375 -410.314973618 -410.314973618 Force two-norm initial, final = 0.62359 8.754e-07 Force max component initial, final = 0.552422 7.3464e-07 Final line search alpha, max atom move = 1 7.3464e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38109 | 0.38109 | 0.38109 | 0.0 | 80.27 Neigh | 0.029705 | 0.029705 | 0.029705 | 0.0 | 6.26 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.48 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.13 Other | | 0.04674 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1326416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326416 -410.35758 -410.35758 -125.51581 233.39446 -98.867544 -511.07433 -410.35758 0 1326500 -410.35888 -410.35888 4.5921699 3.447696 14.621387 -4.2925734 -410.35888 0 1326600 -410.35889 -410.35889 2.5723716 3.8997752 -0.47851652 4.2958562 -410.35889 0 1326700 -410.35889 -410.35889 2.9615292 0.47394175 6.9036058 1.50704 -410.35889 0 1326800 -410.35889 -410.35889 -1.7496218 -0.19172417 -1.9487162 -3.1084249 -410.35889 0 1326900 -410.35889 -410.35889 0.054178482 0.21334268 -0.0066773879 -0.044129845 -410.35889 0 1327000 -410.35889 -410.35889 0.040398771 -0.014320696 0.16818272 -0.032665712 -410.35889 0 1327100 -410.35889 -410.35889 0.076554996 0.11753527 0.029074024 0.083055694 -410.35889 0 1327200 -410.35889 -410.35889 0.0027940119 0.0027558839 0.0021293615 0.0034967902 -410.35889 0 1327300 -410.35889 -410.35889 2.0629277e-05 3.3452834e-06 -1.6821365e-05 7.5363911e-05 -410.35889 0 1327400 -410.35889 -410.35889 2.1783952e-07 -7.5655938e-07 -2.7578827e-06 4.1679606e-06 -410.35889 0 1327500 -410.35889 -410.35889 -4.6134553e-08 -3.8647339e-08 -3.4804952e-08 -6.4951368e-08 -410.35889 0 1327564 -410.35889 -410.35889 -1.1055808e-08 -2.0378886e-08 -1.1377145e-08 -1.4113923e-09 -410.35889 0 Loop time of 0.953627 on 1 procs for 1148 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 = -410.357579905 -410.358892075 -410.358892075 Force two-norm initial, final = 0.506992 2.30021e-11 Force max component initial, final = 0.43728 1.74302e-11 Final line search alpha, max atom move = 1 1.74302e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8021 | 0.8021 | 0.8021 | 0.0 | 84.11 Neigh | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.22 Comm | 0.03143 | 0.03143 | 0.03143 | 0.0 | 3.30 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.12 Other | | 0.09757 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 1327564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327564 -410.38312 -410.38312 -55.683494 201.36107 -76.060684 -292.35087 -410.38312 0 1327600 -410.38352 -410.38352 -27.918668 -10.507022 -31.908284 -41.340697 -410.38352 0 1327700 -410.38355 -410.38355 -0.82321607 -0.71286373 -0.99062712 -0.76615737 -410.38355 0 1327800 -410.38355 -410.38355 -0.31684139 -0.80982084 0.33025607 -0.47095938 -410.38355 0 1327900 -410.38355 -410.38355 -0.15841812 -0.51963932 0.17240513 -0.12802018 -410.38355 0 1328000 -410.38355 -410.38355 -0.024387362 -0.030067698 -0.031779281 -0.011315106 -410.38355 0 1328100 -410.38355 -410.38355 -0.00032930171 -0.00024689567 3.0109677e-06 -0.00074402042 -410.38355 0 1328200 -410.38355 -410.38355 9.6676574e-05 0.00027817886 5.9168868e-06 5.9339721e-06 -410.38355 0 1328300 -410.38355 -410.38355 4.9280652e-07 8.376989e-07 3.750107e-08 6.0321958e-07 -410.38355 0 1328400 -410.38355 -410.38355 -6.2237482e-09 -1.0474221e-08 -2.9484394e-09 -5.2485839e-09 -410.38355 0 1328404 -410.38355 -410.38355 -2.9539198e-09 -1.1278295e-09 -5.1382521e-09 -2.5956779e-09 -410.38355 0 Loop time of 0.700862 on 1 procs for 840 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 = -410.383124115 -410.383551124 -410.383551124 Force two-norm initial, final = 0.319699 7.22688e-12 Force max component initial, final = 0.250111 4.396e-12 Final line search alpha, max atom move = 1 4.396e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 84.25 Neigh | 0.014682 | 0.014682 | 0.014682 | 0.0 | 2.09 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 3.28 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.13 Other | | 0.07165 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1328404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328404 -410.38392 -410.38392 28.404513 142.64695 -50.035428 -7.3979811 -410.38392 0 1328500 -410.38397 -410.38397 2.115403 4.3113972 -0.41789055 2.4527024 -410.38397 0 1328600 -410.38397 -410.38397 0.76454147 0.56067835 1.4690517 0.26389435 -410.38397 0 1328700 -410.38397 -410.38397 0.76471552 1.643198 0.46571138 0.18523721 -410.38397 0 1328800 -410.38397 -410.38397 -0.0090693221 -0.017938912 -0.0068879032 -0.002381151 -410.38397 0 1328900 -410.38397 -410.38397 0.0057826017 0.033833968 0.0071886008 -0.023674763 -410.38397 0 1329000 -410.38397 -410.38397 0.00048516797 -0.0025426535 0.0059600406 -0.0019618832 -410.38397 0 1329100 -410.38397 -410.38397 6.2216437e-06 -5.9679084e-06 1.1089785e-05 1.3543054e-05 -410.38397 0 1329200 -410.38397 -410.38397 2.7853373e-09 -8.369219e-08 1.0680152e-07 -1.4753313e-08 -410.38397 0 1329202 -410.38397 -410.38397 -1.1772892e-08 -1.1952846e-08 -1.3709626e-08 -9.6562047e-09 -410.38397 0 Loop time of 0.643883 on 1 procs for 798 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 = -410.38392476 -410.383971917 -410.383971917 Force two-norm initial, final = 0.13202 2.48075e-11 Force max component initial, final = 0.122031 1.17292e-11 Final line search alpha, max atom move = 1 1.17292e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55185 | 0.55185 | 0.55185 | 0.0 | 85.71 Neigh | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 0.45 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 3.23 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.13 Other | | 0.06736 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1329202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329202 -410.35841 -410.35841 112.56059 61.55993 -26.641927 302.76377 -410.35841 0 1329300 -410.35897 -410.35897 -2.180617 -2.698331 -1.779532 -2.0639878 -410.35897 0 1329400 -410.35897 -410.35897 -0.016587178 -0.27456416 0.1773479 0.047454726 -410.35897 0 1329492 -410.35897 -410.35897 0.0021139786 0.0008791685 0.0018063872 0.00365638 -410.35897 0 Loop time of 0.262689 on 1 procs for 290 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 = -410.358413203 -410.358968687 -410.358968687 Force two-norm initial, final = 0.282903 6.54031e-06 Force max component initial, final = 0.259013 3.12786e-06 Final line search alpha, max atom move = 1 3.12786e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20979 | 0.20979 | 0.20979 | 0.0 | 79.86 Neigh | 0.017206 | 0.017206 | 0.017206 | 0.0 | 6.55 Comm | 0.0092556 | 0.0092556 | 0.0092556 | 0.0 | 3.52 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.11 Other | | 0.02609 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1329492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329492 -410.30963 -410.30963 181.00266 -32.231047 -9.483452 584.72249 -410.30963 0 1329500 -410.31103 -410.31103 256.912 69.879167 434.07277 266.78408 -410.31103 0 1329600 -410.31141 -410.31141 4.2575232 0.19084412 2.963964 9.6177615 -410.31141 0 1329700 -410.31141 -410.31141 0.74795625 -0.78574587 3.7147107 -0.68509607 -410.31141 0 1329800 -410.31141 -410.31141 -0.61770347 -1.837663 -0.72075613 0.70530875 -410.31141 0 1329900 -410.31141 -410.31141 0.29912005 0.34645276 0.31997295 0.23093443 -410.31141 0 1330000 -410.31141 -410.31141 0.00023964548 0.0068149855 -0.0022294128 -0.0038666363 -410.31141 0 1330100 -410.31141 -410.31141 -1.9325785e-05 -0.00023129125 -1.2994668e-05 0.00018630857 -410.31141 0 1330200 -410.31141 -410.31141 -4.8620816e-06 -1.1008402e-05 -8.8271152e-06 5.249272e-06 -410.31141 0 1330231 -410.31141 -410.31141 1.7486168e-07 2.6938171e-07 1.8970896e-07 6.5494364e-08 -410.31141 0 Loop time of 0.64493 on 1 procs for 739 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 = -410.309629777 -410.31141126 -410.31141126 Force two-norm initial, final = 0.531011 4.11156e-10 Force max component initial, final = 0.500271 2.30535e-10 Final line search alpha, max atom move = 1 2.30535e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52598 | 0.52598 | 0.52598 | 0.0 | 81.56 Neigh | 0.029187 | 0.029187 | 0.029187 | 0.0 | 4.53 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 3.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.13 Other | | 0.06471 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1330231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330231 -410.24364 -410.24364 222.30622 -127.465 0.49984938 793.88383 -410.24364 0 1330300 -410.24671 -410.24671 0.25175947 -21.138179 42.628072 -20.734614 -410.24671 0 1330400 -410.24676 -410.24676 -0.15090579 0.90243455 -1.0558831 -0.29926879 -410.24676 0 1330500 -410.24676 -410.24676 0.024684704 0.023719472 -0.012994214 0.063328853 -410.24676 0 1330600 -410.24676 -410.24676 -3.1395106e-05 -0.00014894787 6.5538083e-05 -1.0775535e-05 -410.24676 0 1330700 -410.24676 -410.24676 -2.4088355e-07 -4.0797326e-07 -3.9293814e-07 7.8260754e-08 -410.24676 0 1330800 -410.24676 -410.24676 5.6186888e-09 -3.0049529e-09 1.2076955e-08 7.7840644e-09 -410.24676 0 1330808 -410.24676 -410.24676 -2.9746679e-09 -2.141682e-09 -7.5007478e-09 7.1842624e-10 -410.24676 0 Loop time of 0.4918 on 1 procs for 577 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 = -410.243640113 -410.246757342 -410.246757342 Force two-norm initial, final = 0.727024 7.57698e-12 Force max component initial, final = 0.679318 6.41932e-12 Final line search alpha, max atom move = 1 6.41932e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40102 | 0.40102 | 0.40102 | 0.0 | 81.54 Neigh | 0.02499 | 0.02499 | 0.02499 | 0.0 | 5.08 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 3.40 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04836 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 1330808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330808 -410.16718 -410.16718 241.22118 -204.53837 7.9975321 920.20438 -410.16718 0 1330900 -410.17122 -410.17122 -7.6027597 -2.1431648 1.8123272 -22.477441 -410.17122 0 1331000 -410.17124 -410.17124 -6.4287145 1.4913407 -11.263766 -9.5137181 -410.17124 0 1331100 -410.17124 -410.17124 -0.7076057 -1.4874967 -0.92626767 0.29094727 -410.17124 0 1331200 -410.17124 -410.17124 0.03766002 0.053983557 0.041347985 0.017648517 -410.17124 0 1331300 -410.17124 -410.17124 0.0082194274 0.005757716 0.012403124 0.0064974419 -410.17124 0 1331400 -410.17124 -410.17124 1.3512148e-06 -8.4614969e-06 1.175084e-05 7.6430171e-07 -410.17124 0 1331500 -410.17124 -410.17124 1.8975298e-07 -2.636888e-07 1.7540275e-07 6.57545e-07 -410.17124 0 1331554 -410.17124 -410.17124 -7.5682975e-09 3.387506e-08 -3.6953397e-08 -1.9626555e-08 -410.17124 0 Loop time of 0.664402 on 1 procs for 746 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 = -410.167181659 -410.171240723 -410.171240723 Force two-norm initial, final = 0.85115 1.7051e-10 Force max component initial, final = 0.787544 3.54939e-11 Final line search alpha, max atom move = 1 3.54939e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53756 | 0.53756 | 0.53756 | 0.0 | 80.91 Neigh | 0.037849 | 0.037849 | 0.037849 | 0.0 | 5.70 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 3.42 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06535 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 82 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 : 1331554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331554 -410.08652 -410.08652 253.77356 -240.37373 18.854849 982.83957 -410.08652 0 1331600 -410.09086 -410.09086 -66.940259 -7.7450037 -118.58933 -74.486444 -410.09086 0 1331700 -410.091 -410.091 0.4695775 -0.90835984 1.1834862 1.1336061 -410.091 0 1331800 -410.091 -410.091 0.1097025 0.14432125 -0.12966008 0.31444633 -410.091 0 1331900 -410.091 -410.091 0.0095765302 -0.010903573 0.029221966 0.010411198 -410.091 0 1331960 -410.091 -410.091 0.0012410801 0.0019881459 0.0014452942 0.00028980032 -410.091 0 Loop time of 0.35788 on 1 procs for 406 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 = -410.086520109 -410.091002535 -410.091002535 Force two-norm initial, final = 0.912401 9.27114e-06 Force max component initial, final = 0.841308 1.98977e-06 Final line search alpha, max atom move = 1 1.98977e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2808 | 0.2808 | 0.2808 | 0.0 | 78.46 Neigh | 0.030879 | 0.030879 | 0.030879 | 0.0 | 8.63 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.45 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.11 Other | | 0.03338 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1331960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331960 -410.00739 -410.00739 267.39673 -228.58269 31.86059 998.91231 -410.00739 0 1332000 -410.01159 -410.01159 19.456405 32.362845 5.4129489 20.593421 -410.01159 0 1332100 -410.01183 -410.01183 -0.09484898 -0.15764853 -0.40010533 0.27320691 -410.01183 0 1332200 -410.01183 -410.01183 -1.9079384 -1.7666175 -2.6017987 -1.3553991 -410.01183 0 1332300 -410.01183 -410.01183 -0.260037 -0.030152932 -0.11759442 -0.63236367 -410.01183 0 1332400 -410.01183 -410.01183 0.34173938 0.053841036 -0.10390771 1.0752848 -410.01183 0 1332500 -410.01183 -410.01183 0.0019553554 -0.0042890379 -0.00069848612 0.01085359 -410.01183 0 1332600 -410.01183 -410.01183 0.0017944116 0.00054745399 0.0027415681 0.0020942128 -410.01183 0 1332637 -410.01183 -410.01183 -0.0023100421 -0.0013415842 -0.0027249623 -0.0028635798 -410.01183 0 Loop time of 0.595962 on 1 procs for 677 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 = -410.007385014 -410.011830732 -410.011830732 Force two-norm initial, final = 0.922662 3.84936e-06 Force max component initial, final = 0.855241 2.45125e-06 Final line search alpha, max atom move = 1 2.45125e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48181 | 0.48181 | 0.48181 | 0.0 | 80.85 Neigh | 0.034289 | 0.034289 | 0.034289 | 0.0 | 5.75 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 3.44 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.05853 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 73 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 : 1332637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332637 -409.93473 -409.93473 275.56317 -183.38358 41.01918 969.05391 -409.93473 0 1332700 -409.93864 -409.93864 -8.7573367 -23.505945 6.8620601 -9.6281248 -409.93864 0 1332800 -409.93874 -409.93874 -3.5400711 -2.6583895 -3.7640323 -4.1977916 -409.93874 0 1332900 -409.93874 -409.93874 0.81436928 0.54252415 1.0752052 0.82537845 -409.93874 0 1333000 -409.93874 -409.93874 0.00032414802 0.0018213609 -0.00034143983 -0.00050747698 -409.93874 0 1333100 -409.93874 -409.93874 -1.8741841e-06 2.6228246e-06 -1.3703646e-05 5.4582695e-06 -409.93874 0 1333200 -409.93874 -409.93874 -3.2283967e-07 -2.2081327e-07 -2.7484223e-07 -4.7286349e-07 -409.93874 0 1333292 -409.93874 -409.93874 -4.3538009e-09 -1.8543765e-10 -4.2772982e-09 -8.5986669e-09 -409.93874 0 Loop time of 0.561288 on 1 procs for 655 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 = -409.934729075 -409.938740268 -409.938740268 Force two-norm initial, final = 0.886547 1.20998e-11 Force max component initial, final = 0.829863 7.36245e-12 Final line search alpha, max atom move = 1 7.36245e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 81.33 Neigh | 0.029479 | 0.029479 | 0.029479 | 0.0 | 5.25 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 3.41 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05536 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1333292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333292 -409.87207 -409.87207 268.54039 -124.25754 41.201544 888.67716 -409.87207 0 1333300 -409.87447 -409.87447 214.6966 18.242676 352.31082 273.5363 -409.87447 0 1333400 -409.87533 -409.87533 -10.370475 -14.456881 -9.0878714 -7.5666724 -409.87533 0 1333500 -409.87533 -409.87533 0.3506695 -1.6705187 1.9205133 0.80201394 -409.87533 0 1333600 -409.87533 -409.87533 -1.2165806 -1.9402813 -0.52774268 -1.1817179 -409.87533 0 1333700 -409.87533 -409.87533 -0.43079509 -0.29777179 -0.53722396 -0.45738952 -409.87533 0 1333800 -409.87533 -409.87533 0.0066790777 -0.0036311146 0.0016544464 0.022013901 -409.87533 0 1333900 -409.87533 -409.87533 2.7669193e-05 0.0001973086 -6.698906e-05 -4.7311959e-05 -409.87533 0 1334000 -409.87533 -409.87533 1.201807e-06 0.00010915571 -5.5788261e-05 -4.9762029e-05 -409.87533 0 1334100 -409.87533 -409.87533 -5.1167066e-08 -8.1400994e-08 -1.5169209e-08 -5.6930994e-08 -409.87533 0 1334144 -409.87533 -409.87533 -5.3384883e-09 -7.0234579e-09 -2.9803422e-09 -6.0116648e-09 -409.87533 0 Loop time of 0.735549 on 1 procs for 852 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 = -409.872071135 -409.875334323 -409.875334323 Force two-norm initial, final = 0.805365 8.84936e-12 Force max component initial, final = 0.761212 6.01824e-12 Final line search alpha, max atom move = 1 6.01824e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61542 | 0.61542 | 0.61542 | 0.0 | 83.67 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 2.44 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 3.46 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.12 Other | | 0.07557 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1334144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334144 -409.82101 -409.82101 239.70398 -74.670597 31.614873 762.16768 -409.82101 0 1334200 -409.8233 -409.8233 -7.0467631 -11.963631 1.7163579 -10.893016 -409.8233 0 1334300 -409.82336 -409.82336 -0.32356006 -0.71196804 -0.35261833 0.093906184 -409.82336 0 1334400 -409.82336 -409.82336 0.022497048 0.16257036 -0.081975002 -0.013104211 -409.82336 0 1334500 -409.82336 -409.82336 -0.021626049 0.24738058 -0.076521054 -0.23573767 -409.82336 0 1334600 -409.82336 -409.82336 6.5375198e-07 -4.8542898e-05 5.2942003e-05 -2.4378487e-06 -409.82336 0 1334619 -409.82336 -409.82336 -0.0001485724 -0.00015363816 -0.00013452061 -0.00015755843 -409.82336 0 Loop time of 0.415446 on 1 procs for 475 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 = -409.821010294 -409.823360524 -409.823360524 Force two-norm initial, final = 0.686273 2.42869e-07 Force max component initial, final = 0.653004 1.3498e-07 Final line search alpha, max atom move = 1 1.3498e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33521 | 0.33521 | 0.33521 | 0.0 | 80.69 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 5.84 Comm | 0.014287 | 0.014287 | 0.014287 | 0.0 | 3.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.04108 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1334619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334619 -409.78164 -409.78164 191.69485 -48.271113 17.042323 606.31333 -409.78164 0 1334700 -409.78309 -409.78309 1.6585069 18.538366 0.0628522 -13.625698 -409.78309 0 1334800 -409.7831 -409.7831 -0.027672749 -0.33911055 0.20246508 0.053627226 -409.7831 0 1334900 -409.7831 -409.7831 -0.023850099 -0.067784669 -0.0081650979 0.0043994697 -409.7831 0 1335000 -409.7831 -409.7831 -5.9971882e-07 -0.0011603067 0.0011582495 2.5801824e-07 -409.7831 0 1335100 -409.7831 -409.7831 -1.0090179e-07 -2.0112197e-07 -4.0192255e-08 -6.1391147e-08 -409.7831 0 1335126 -409.7831 -409.7831 -1.5232856e-08 -1.7147812e-08 -1.4542427e-08 -1.4008328e-08 -409.7831 0 Loop time of 0.669398 on 1 procs for 507 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 = -409.781643103 -409.783104279 -409.783104279 Force two-norm initial, final = 0.543974 2.50636e-11 Force max component initial, final = 0.519584 1.46982e-11 Final line search alpha, max atom move = 1 1.46982e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55441 | 0.55441 | 0.55441 | 0.0 | 82.82 Neigh | 0.029807 | 0.029807 | 0.029807 | 0.0 | 4.45 Comm | 0.014121 | 0.014121 | 0.014121 | 0.0 | 2.11 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.07041 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1335126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335126 -409.75377 -409.75377 135.5484 -37.250364 4.9142482 438.9813 -409.75377 0 1335200 -409.7545 -409.7545 1.5136128 -0.63174601 4.0255692 1.1470152 -409.7545 0 1335300 -409.75451 -409.75451 -0.64097386 -0.51773428 -1.3173633 -0.087823955 -409.75451 0 1335400 -409.75451 -409.75451 -0.38981537 -0.7649117 -0.04745213 -0.35708227 -409.75451 0 1335500 -409.75451 -409.75451 -0.0039348358 -0.024604917 0.0084859541 0.004314455 -409.75451 0 1335600 -409.75451 -409.75451 0.00096722069 0.0010623679 0.00097342821 0.00086586601 -409.75451 0 1335688 -409.75451 -409.75451 7.0082928e-07 3.6226745e-06 4.6380845e-06 -6.1582711e-06 -409.75451 0 Loop time of 0.527352 on 1 procs for 562 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 = -409.753767686 -409.75451148 -409.75451148 Force two-norm initial, final = 0.392886 7.74751e-09 Force max component initial, final = 0.376253 5.27802e-09 Final line search alpha, max atom move = 1 5.27802e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44821 | 0.44821 | 0.44821 | 0.0 | 84.99 Neigh | 0.016176 | 0.016176 | 0.016176 | 0.0 | 3.07 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 2.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.04668 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1335688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335688 -409.7379 -409.7379 82.999036 -22.013358 0.2633991 270.74707 -409.7379 0 1335700 -409.73811 -409.73811 9.6789375 10.60871 2.5956114 15.832491 -409.73811 0 1335800 -409.73816 -409.73816 -1.0737937 -2.7987857 0.7637358 -1.1863312 -409.73816 0 1335900 -409.73816 -409.73816 -0.90844172 -0.735562 -1.3841332 -0.60562993 -409.73816 0 1336000 -409.73816 -409.73816 0.11853422 -0.055242686 0.32442625 0.08641909 -409.73816 0 1336100 -409.73816 -409.73816 0.0031930811 -0.036709991 0.018202633 0.028086602 -409.73816 0 1336200 -409.73816 -409.73816 8.0072292e-05 5.0913062e-05 3.4703776e-05 0.00015460004 -409.73816 0 1336300 -409.73816 -409.73816 1.2096433e-05 1.5430245e-05 5.8069935e-06 1.5052062e-05 -409.73816 0 1336400 -409.73816 -409.73816 3.4290844e-07 9.8024344e-08 3.2903647e-07 6.0166451e-07 -409.73816 0 1336494 -409.73816 -409.73816 -2.5084049e-09 -3.483958e-09 -1.9574357e-09 -2.083821e-09 -409.73816 0 Loop time of 0.689341 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 = -409.737897874 -409.738162228 -409.738162228 Force two-norm initial, final = 0.241064 6.86858e-12 Force max component initial, final = 0.232088 2.98678e-12 Final line search alpha, max atom move = 1 2.98678e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57934 | 0.57934 | 0.57934 | 0.0 | 84.04 Neigh | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.17 Comm | 0.022291 | 0.022291 | 0.022291 | 0.0 | 3.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.13 Other | | 0.0717 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1336494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336494 -409.73492 -409.73492 39.880724 12.377227 1.533469 105.73148 -409.73492 0 1336500 -409.73494 -409.73494 0.5241399 -1.4202771 13.216867 -10.22417 -409.73494 0 1336600 -409.73495 -409.73495 -4.0877221 -3.4504772 -4.6131915 -4.1994978 -409.73495 0 1336700 -409.73496 -409.73496 -0.42381519 -0.58210536 -0.33111116 -0.35822905 -409.73496 0 1336800 -409.73496 -409.73496 0.040726885 0.19000426 -0.00074507245 -0.067078533 -409.73496 0 1336900 -409.73496 -409.73496 0.010772215 0.001405969 0.016762379 0.014148297 -409.73496 0 1337000 -409.73496 -409.73496 0.00014873348 0.00020628186 0.0001216531 0.00011826548 -409.73496 0 1337100 -409.73496 -409.73496 8.7630227e-06 8.6864096e-06 9.427608e-06 8.1750504e-06 -409.73496 0 1337200 -409.73496 -409.73496 -3.6186894e-07 -3.678535e-07 -3.6483443e-07 -3.529189e-07 -409.73496 0 1337300 -409.73496 -409.73496 8.5425259e-09 6.8826727e-09 5.7183922e-09 1.3026513e-08 -409.73496 0 1337305 -409.73496 -409.73496 -3.3871077e-09 -1.1594476e-08 -1.8769741e-09 3.3101274e-09 -409.73496 0 Loop time of 0.694793 on 1 procs for 811 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 = -409.734920019 -409.734955175 -409.734955175 Force two-norm initial, final = 0.0935218 1.23706e-11 Force max component initial, final = 0.0906413 9.94e-12 Final line search alpha, max atom move = 1 9.94e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59324 | 0.59324 | 0.59324 | 0.0 | 85.38 Neigh | 0.0058734 | 0.0058734 | 0.0058734 | 0.0 | 0.85 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 3.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.07215 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1337305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337305 -409.74488 -409.74488 -2.51425 48.980797 3.8015255 -60.325072 -409.74488 0 1337400 -409.74493 -409.74493 -0.90260945 -3.0065 0.87842366 -0.57975203 -409.74493 0 1337500 -409.74493 -409.74493 -0.31380169 0.44568363 -0.20919598 -1.1778927 -409.74493 0 1337600 -409.74493 -409.74493 -0.75962724 -1.6198088 -0.68204116 0.022968253 -409.74493 0 1337700 -409.74493 -409.74493 -0.00020476433 0.0018314158 -0.00041998176 -0.002025727 -409.74493 0 1337800 -409.74493 -409.74493 -0.00094525781 -0.00045199511 -4.0715914e-05 -0.0023430624 -409.74493 0 1337900 -409.74493 -409.74493 -5.4383295e-06 -3.8305766e-06 -7.5396372e-06 -4.9447747e-06 -409.74493 0 1338000 -409.74493 -409.74493 -6.739031e-09 -1.0397387e-08 -4.5654433e-09 -5.2542623e-09 -409.74493 0 1338074 -409.74493 -409.74493 7.6263702e-09 1.6317757e-08 1.1893795e-08 -5.3324412e-09 -409.74493 0 Loop time of 0.606812 on 1 procs for 769 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 = -409.744882943 -409.74493161 -409.74493161 Force two-norm initial, final = 0.0736976 1.84864e-11 Force max component initial, final = 0.0517171 1.39888e-11 Final line search alpha, max atom move = 1 1.39888e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51903 | 0.51903 | 0.51903 | 0.0 | 85.53 Neigh | 0.0045485 | 0.0045485 | 0.0045485 | 0.0 | 0.75 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 3.25 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.06261 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1338074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338074 -409.76668 -409.76668 -57.616494 60.678988 1.9302645 -235.45873 -409.76668 0 1338100 -409.76698 -409.76698 -2.4019582 2.0989042 -6.0468896 -3.2578894 -409.76698 0 1338200 -409.767 -409.767 -0.50163481 -0.3492603 -1.0818296 -0.073814519 -409.767 0 1338300 -409.767 -409.767 0.085718126 -0.13750112 0.24755292 0.14710258 -409.767 0 1338400 -409.767 -409.767 0.5248466 0.53580416 0.84142 0.19731564 -409.767 0 1338500 -409.767 -409.767 0.055662156 0.040004676 0.0042709703 0.12271082 -409.767 0 1338600 -409.767 -409.767 0.00041515559 0.00031267897 0.00013186684 0.00080092096 -409.767 0 1338700 -409.767 -409.767 8.6973187e-07 1.5698502e-05 -2.6216575e-05 1.3127268e-05 -409.767 0 1338800 -409.767 -409.767 8.4729715e-07 2.6338177e-06 -2.5559399e-06 2.4640136e-06 -409.767 0 1338900 -409.767 -409.767 -2.2864438e-08 -5.8001592e-08 -4.0454503e-09 -6.5462701e-09 -409.767 0 1338923 -409.767 -409.767 1.5290124e-09 5.5046083e-09 -2.6730399e-09 1.7554689e-09 -409.767 0 Loop time of 0.709889 on 1 procs for 849 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 = -409.766680462 -409.766995495 -409.766995495 Force two-norm initial, final = 0.22125 5.75694e-12 Force max component initial, final = 0.201859 4.71864e-12 Final line search alpha, max atom move = 1 4.71864e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59943 | 0.59943 | 0.59943 | 0.0 | 84.44 Neigh | 0.011419 | 0.011419 | 0.011419 | 0.0 | 1.61 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 3.31 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.13 Other | | 0.07442 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1338923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338923 -409.79919 -409.79919 -124.14605 55.598903 -7.1056329 -420.93143 -409.79919 0 1339000 -409.80004 -409.80004 9.5465319 10.332468 15.099337 3.2077904 -409.80004 0 1339100 -409.80005 -409.80005 1.212733 0.96394079 0.68232152 1.9919368 -409.80005 0 1339200 -409.80005 -409.80005 -0.27086778 -0.41121879 -0.57582941 0.17444486 -409.80005 0 1339300 -409.80005 -409.80005 0.20317513 0.43294548 0.055572487 0.12100743 -409.80005 0 1339400 -409.80005 -409.80005 0.019419788 0.14150227 -0.082915814 -0.00032708991 -409.80005 0 1339500 -409.80005 -409.80005 0.0034077901 0.0033072894 0.0032390908 0.0036769901 -409.80005 0 1339600 -409.80005 -409.80005 0.00068445916 -0.00086949908 0.0033006613 -0.00037778474 -409.80005 0 1339700 -409.80005 -409.80005 3.1591997e-09 1.5361046e-06 -1.2803627e-06 -2.4626427e-07 -409.80005 0 1339758 -409.80005 -409.80005 -4.7058237e-09 -8.6246522e-09 -3.9808335e-09 -1.5119854e-09 -409.80005 0 Loop time of 0.689683 on 1 procs for 835 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 = -409.799188612 -409.800047177 -409.800047177 Force two-norm initial, final = 0.382604 1.85918e-11 Force max component initial, final = 0.360843 7.39225e-12 Final line search alpha, max atom move = 1 7.39225e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56873 | 0.56873 | 0.56873 | 0.0 | 82.46 Neigh | 0.026391 | 0.026391 | 0.026391 | 0.0 | 3.83 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 3.41 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.13 Other | | 0.06999 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1339758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339758 -409.84242 -409.84242 -192.63172 53.849146 -21.972196 -609.77212 -409.84242 0 1339800 -409.84403 -409.84403 23.56266 24.403782 18.842814 27.441384 -409.84403 0 1339900 -409.8441 -409.8441 -0.64280311 0.2542232 -2.9677407 0.78510817 -409.8441 0 1340000 -409.8441 -409.8441 -2.6975367 -2.984615 -3.6025122 -1.5054827 -409.8441 0 1340100 -409.8441 -409.8441 -0.8021182 -1.0558779 -0.78118941 -0.56928727 -409.8441 0 1340200 -409.8441 -409.8441 -0.033315057 -0.047055741 -0.054094669 0.0012052399 -409.8441 0 1340300 -409.8441 -409.8441 0.00046834112 0.0030208021 0.00069567341 -0.0023114522 -409.8441 0 1340400 -409.8441 -409.8441 -0.00011701546 0.00082416642 -0.0016681755 0.00049296267 -409.8441 0 1340500 -409.8441 -409.8441 6.2138061e-07 7.9126111e-07 1.3371738e-06 -2.6429303e-07 -409.8441 0 1340600 -409.8441 -409.8441 1.2657857e-09 1.8325901e-09 -2.0028423e-09 3.9676093e-09 -409.8441 0 1340617 -409.8441 -409.8441 8.3009879e-10 8.6393278e-11 5.1784147e-10 1.8860616e-09 -409.8441 0 Loop time of 0.737982 on 1 procs for 859 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 = -409.842420465 -409.844100564 -409.844100564 Force two-norm initial, final = 0.548898 3.59599e-12 Force max component initial, final = 0.522663 1.61674e-12 Final line search alpha, max atom move = 1 1.61674e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60632 | 0.60632 | 0.60632 | 0.0 | 82.16 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 3.97 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.44 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.13 Other | | 0.07586 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1340617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340617 -409.89713 -409.89713 -248.17932 71.182371 -35.697429 -780.0229 -409.89713 0 1340700 -409.89978 -409.89978 6.6741783 7.4302781 1.8191488 10.773108 -409.89978 0 1340800 -409.8998 -409.8998 -2.8547298 -3.6967857 1.4336391 -6.3010428 -409.8998 0 1340900 -409.89981 -409.89981 -0.34057021 -0.9650272 -0.047713709 -0.0089697221 -409.89981 0 1341000 -409.89981 -409.89981 0.00055762751 -0.02725441 -0.06075971 0.089687002 -409.89981 0 1341100 -409.89981 -409.89981 -2.0752256e-05 0.00012888379 -0.00013878608 -5.2354476e-05 -409.89981 0 1341200 -409.89981 -409.89981 3.4348285e-06 -2.2199954e-06 1.0214654e-05 2.3098265e-06 -409.89981 0 1341300 -409.89981 -409.89981 2.5910011e-06 2.3263202e-06 2.6257412e-06 2.8209419e-06 -409.89981 0 1341400 -409.89981 -409.89981 -1.040756e-10 -1.3641362e-09 -9.2406663e-11 1.144316e-09 -409.89981 0 1341409 -409.89981 -409.89981 -6.6378057e-09 5.7363238e-09 -2.1515583e-08 -4.1341575e-09 -409.89981 0 Loop time of 0.684725 on 1 procs for 792 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 = -409.897131885 -409.899805752 -409.899805752 Force two-norm initial, final = 0.700641 1.96274e-11 Force max component initial, final = 0.66847 1.84341e-11 Final line search alpha, max atom move = 1 1.84341e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56259 | 0.56259 | 0.56259 | 0.0 | 82.16 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 3.70 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 3.44 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.06 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.13 Other | | 0.07195 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1341409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341409 -409.96333 -409.96333 -278.90123 109.60502 -41.681959 -904.62674 -409.96333 0 1341500 -409.96677 -409.96677 10.519257 0.85102721 35.405919 -4.6991737 -409.96677 0 1341600 -409.96684 -409.96684 8.1190286 17.093445 7.3316247 -0.067983541 -409.96684 0 1341700 -409.96688 -409.96688 7.7577347 10.416806 14.633036 -1.7766372 -409.96688 0 1341800 -409.96694 -409.96694 -0.51788112 -10.605 0.31454037 8.736816 -409.96694 0 1341900 -409.96694 -409.96694 0.89153238 1.0754118 0.90177959 0.69740572 -409.96694 0 1342000 -409.96694 -409.96694 0.65129507 -0.023007583 0.43576448 1.5411283 -409.96694 0 1342100 -409.96694 -409.96694 0.0021924823 0.064095848 0.069631803 -0.1271502 -409.96694 0 1342200 -409.96694 -409.96694 -0.043297608 -0.029291766 -0.071109833 -0.029491226 -409.96694 0 1342300 -409.96694 -409.96694 -4.5987851e-06 7.036033e-05 0.00010825419 -0.00019241087 -409.96694 0 1342400 -409.96694 -409.96694 2.3563227e-05 -2.2465868e-05 3.9650912e-05 5.3504638e-05 -409.96694 0 1342440 -409.96694 -409.96694 1.096179e-05 1.1846439e-05 -1.4780442e-05 3.5819374e-05 -409.96694 0 Loop time of 0.992762 on 1 procs for 1031 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 = -409.96333192 -409.966944197 -409.966944197 Force two-norm initial, final = 0.81461 3.49092e-08 Force max component initial, final = 0.775072 3.06937e-08 Final line search alpha, max atom move = 1 3.06937e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73304 | 0.73304 | 0.73304 | 0.0 | 73.84 Neigh | 0.12756 | 0.12756 | 0.12756 | 0.0 | 12.85 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.80 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.11 Other | | 0.09304 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 280 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342440 -410.03909 -410.03909 -284.81679 154.20371 -37.716363 -970.93771 -410.03909 0 1342500 -410.04327 -410.04327 3.6802721 -17.346398 7.0618152 21.325399 -410.04327 0 1342600 -410.04334 -410.04334 -9.9289147 -11.214345 -7.7670801 -10.805319 -410.04334 0 1342700 -410.04335 -410.04335 -6.776856 -4.4297569 -8.5445501 -7.3562611 -410.04335 0 1342800 -410.04336 -410.04336 -1.3536807 -1.3177953 0.083455065 -2.8267018 -410.04336 0 1342900 -410.04337 -410.04337 0.16758678 0.34104482 1.3417008 -1.1799853 -410.04337 0 1343000 -410.04337 -410.04337 -0.020938568 -0.022095898 -0.015342863 -0.025376942 -410.04337 0 1343100 -410.04337 -410.04337 -0.0016632726 0.00038796846 -0.0066850956 0.0013073093 -410.04337 0 1343200 -410.04337 -410.04337 1.6029106e-07 -1.1885258e-05 -1.4895773e-05 2.7261904e-05 -410.04337 0 1343215 -410.04337 -410.04337 -1.2867561e-05 -1.352707e-05 -1.4991894e-05 -1.0083718e-05 -410.04337 0 Loop time of 0.654104 on 1 procs for 775 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 = -410.039092879 -410.04337118 -410.04337118 Force two-norm initial, final = 0.879344 1.95752e-08 Force max component initial, final = 0.831669 1.28383e-08 Final line search alpha, max atom move = 1 1.28383e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5307 | 0.5307 | 0.5307 | 0.0 | 81.13 Neigh | 0.032111 | 0.032111 | 0.032111 | 0.0 | 4.91 Comm | 0.022592 | 0.022592 | 0.022592 | 0.0 | 3.45 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.12 Other | | 0.06776 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1343215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343215 -410.12046 -410.12046 -274.29624 187.40291 -28.131903 -982.15972 -410.12046 0 1343300 -410.12494 -410.12494 -50.305092 -31.795066 -36.120957 -82.999255 -410.12494 0 1343400 -410.12502 -410.12502 -1.5283474 -1.6906663 -0.4346476 -2.4597282 -410.12502 0 1343500 -410.12502 -410.12502 -0.29769243 -1.1257433 -0.084249819 0.3169158 -410.12502 0 1343600 -410.12502 -410.12502 -0.032507552 -0.013249741 -0.055265738 -0.029007176 -410.12502 0 1343631 -410.12502 -410.12502 -0.00039518783 0.0067999199 0.00042820807 -0.0084136915 -410.12502 0 Loop time of 0.362329 on 1 procs for 416 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 = -410.120463594 -410.125017516 -410.125017516 Force two-norm initial, final = 0.895389 9.4169e-06 Force max component initial, final = 0.841063 7.20649e-06 Final line search alpha, max atom move = 1 7.20649e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28233 | 0.28233 | 0.28233 | 0.0 | 77.92 Neigh | 0.031563 | 0.031563 | 0.031563 | 0.0 | 8.71 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 3.64 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03473 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1343631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343631 -410.20208 -410.20208 -259.20705 189.7919 -20.645536 -946.76751 -410.20208 0 1343700 -410.20645 -410.20645 -77.171825 -75.68809 -95.638506 -60.188879 -410.20645 0 1343800 -410.20648 -410.20648 -1.2615701 -5.1379843 1.9394726 -0.58619867 -410.20648 0 1343900 -410.20648 -410.20648 -1.0054512 -1.1001149 0.62849626 -2.5447351 -410.20648 0 1344000 -410.20648 -410.20648 -1.090998 -1.2783867 -0.68971561 -1.3048916 -410.20648 0 1344100 -410.20648 -410.20648 -0.0048029787 -0.0035103044 -0.0015327413 -0.0093658906 -410.20648 0 1344200 -410.20648 -410.20648 -0.00021912223 -0.00010733929 -0.00031670569 -0.0002333217 -410.20648 0 1344213 -410.20648 -410.20648 1.6643805e-06 3.2458384e-06 2.7748333e-06 -1.0275302e-06 -410.20648 0 Loop time of 0.501032 on 1 procs for 582 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 = -410.202084946 -410.206477351 -410.206477351 Force two-norm initial, final = 0.865814 1.86082e-08 Force max component initial, final = 0.810556 4.83403e-09 Final line search alpha, max atom move = 1 4.83403e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4085 | 0.4085 | 0.4085 | 0.0 | 81.53 Neigh | 0.023009 | 0.023009 | 0.023009 | 0.0 | 4.59 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 3.42 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.05164 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 54 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 : 1344213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344213 -410.2778 -410.2778 -244.78657 150.74194 -21.114088 -863.98756 -410.2778 0 1344300 -410.28154 -410.28154 2.4670033 3.6770291 1.9713219 1.7526588 -410.28154 0 1344400 -410.28155 -410.28155 0.1272046 -0.87803872 3.0204742 -1.7608217 -410.28155 0 1344500 -410.28155 -410.28155 0.0063157341 -0.03228596 -0.057305742 0.1085389 -410.28155 0 1344600 -410.28155 -410.28155 0.0015033002 0.00037511902 8.6584774e-05 0.0040481967 -410.28155 0 1344700 -410.28155 -410.28155 3.9473275e-09 3.027112e-09 7.1937188e-09 1.6211516e-09 -410.28155 0 1344800 -410.28155 -410.28155 -1.9254866e-08 -2.0022274e-08 -1.8771539e-08 -1.8970785e-08 -410.28155 0 1344834 -410.28155 -410.28155 -6.7784882e-09 -1.3811791e-08 1.0232758e-08 -1.6756432e-08 -410.28155 0 Loop time of 0.541083 on 1 procs for 621 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 = -410.277804063 -410.28155147 -410.28155147 Force two-norm initial, final = 0.787356 2.50797e-11 Force max component initial, final = 0.739518 1.43455e-11 Final line search alpha, max atom move = 1 1.43455e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 81.72 Neigh | 0.022874 | 0.022874 | 0.022874 | 0.0 | 4.23 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 3.45 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.05656 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 1344834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344834 -410.341 -410.341 -221.43814 79.029819 -24.772232 -718.57199 -410.341 0 1344900 -410.34357 -410.34357 -3.8870695 -7.0657417 -13.68971 9.0942429 -410.34357 0 1345000 -410.34361 -410.34361 -1.4257201 -1.6458006 -1.8485168 -0.78284279 -410.34361 0 1345100 -410.34361 -410.34361 -1.4071046 -1.7889163 -1.6541197 -0.77827774 -410.34361 0 1345200 -410.34361 -410.34361 -0.42290128 -0.28570858 -0.58400325 -0.39899203 -410.34361 0 1345300 -410.34361 -410.34361 -0.0035510287 0.032282054 -0.011098716 -0.031836424 -410.34361 0 1345400 -410.34361 -410.34361 -0.0015082878 0.00068890241 -0.014128193 0.0089144268 -410.34361 0 1345500 -410.34361 -410.34361 -0.00083932676 0.0035612094 -0.0043065791 -0.0017726105 -410.34361 0 1345600 -410.34361 -410.34361 2.8028984e-05 -0.00021109967 0.00051728015 -0.00022209353 -410.34361 0 1345700 -410.34361 -410.34361 1.5639973e-09 -1.0469013e-08 1.8245432e-08 -3.0844277e-09 -410.34361 0 1345710 -410.34361 -410.34361 3.5523166e-09 -4.0253174e-10 -1.0476904e-09 1.2107172e-08 -410.34361 0 Loop time of 0.721344 on 1 procs for 876 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 = -410.340996134 -410.343611076 -410.343611076 Force two-norm initial, final = 0.649754 1.24206e-11 Force max component initial, final = 0.614922 1.03625e-11 Final line search alpha, max atom move = 1 1.03625e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59883 | 0.59883 | 0.59883 | 0.0 | 83.02 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 2.93 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 3.47 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.13 Other | | 0.07523 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1345710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345710 -410.38492 -410.38492 -173.54188 -5.5628281 -18.97361 -496.08919 -410.38492 0 1345800 -410.38617 -410.38617 0.54392154 0.2862969 0.12356392 1.2219038 -410.38617 0 1345900 -410.38617 -410.38617 -1.1632991 -2.3291691 -1.0582207 -0.10250758 -410.38617 0 1346000 -410.38617 -410.38617 -0.083314995 -0.0043561244 -0.19343509 -0.052153765 -410.38617 0 1346100 -410.38617 -410.38617 -0.0082275678 -0.0069425078 -0.0076673229 -0.010072873 -410.38617 0 1346200 -410.38617 -410.38617 -2.1547973e-06 -3.7231182e-06 -1.0899005e-06 -1.6513733e-06 -410.38617 0 1346286 -410.38617 -410.38617 4.5067422e-09 -5.5707952e-09 5.598657e-09 1.3492365e-08 -410.38617 0 Loop time of 0.477766 on 1 procs for 576 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 = -410.384921352 -410.386172987 -410.386172987 Force two-norm initial, final = 0.446381 1.76987e-11 Force max component initial, final = 0.424453 1.15452e-11 Final line search alpha, max atom move = 1 1.15452e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39264 | 0.39264 | 0.39264 | 0.0 | 82.18 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 3.52 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.72 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.13 Other | | 0.04982 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1346286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346286 -410.40411 -410.40411 -98.138396 -88.881926 2.6745354 -208.2078 -410.40411 0 1346300 -410.40432 -410.40432 -6.4409378 -75.536971 24.571188 31.64297 -410.40432 0 1346400 -410.40435 -410.40435 -0.42102288 0.22504558 -1.3342759 -0.15383834 -410.40435 0 1346500 -410.40436 -410.40436 -0.59689567 -0.47540631 -0.75429011 -0.56099059 -410.40436 0 1346600 -410.40436 -410.40436 -0.011383721 -0.0091150171 -0.039046859 0.014010714 -410.40436 0 1346700 -410.40436 -410.40436 -0.00042062168 -0.0004992805 -0.000444347 -0.00031823754 -410.40436 0 1346800 -410.40436 -410.40436 9.1434359e-08 4.3111818e-07 1.1715964e-07 -2.7397474e-07 -410.40436 0 1346867 -410.40436 -410.40436 -7.5305464e-11 2.8775959e-09 1.3270666e-09 -4.4305789e-09 -410.40436 0 Loop time of 0.495478 on 1 procs for 581 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 = -410.404110408 -410.404356435 -410.404356435 Force two-norm initial, final = 0.203078 6.14249e-12 Force max component initial, final = 0.178117 3.79031e-12 Final line search alpha, max atom move = 1 3.79031e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41365 | 0.41365 | 0.41365 | 0.0 | 83.48 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 2.20 Comm | 0.017156 | 0.017156 | 0.017156 | 0.0 | 3.46 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.13 Other | | 0.05303 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1346867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346867 -410.39662 -410.39662 -8.5711898 -163.41537 36.749215 100.95258 -410.39662 0 1346900 -410.39672 -410.39672 -1.8156875 -0.48079873 -3.4188242 -1.5474395 -410.39672 0 1347000 -410.39672 -410.39672 -0.38970659 -1.1983939 1.8765708 -1.8472966 -410.39672 0 1347100 -410.39672 -410.39672 2.1586878 2.2335805 0.17501612 4.0674667 -410.39672 0 1347200 -410.39672 -410.39672 -0.1526478 0.055093816 -0.22158259 -0.29145462 -410.39672 0 1347300 -410.39672 -410.39672 -0.00080510589 -0.00087296713 -0.00078192235 -0.00076042818 -410.39672 0 1347400 -410.39672 -410.39672 -1.6855917e-07 -1.5390729e-06 8.0999251e-06 -7.0665297e-06 -410.39672 0 1347500 -410.39672 -410.39672 -3.4529752e-07 -4.0248606e-07 -2.4330387e-07 -3.9010264e-07 -410.39672 0 1347538 -410.39672 -410.39672 -3.5539505e-09 -2.1080228e-08 1.1030508e-08 -6.1213183e-10 -410.39672 0 Loop time of 0.55236 on 1 procs for 671 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 = -410.39662305 -410.396724016 -410.396724016 Force two-norm initial, final = 0.17177 2.1302e-11 Force max component initial, final = 0.139788 1.80345e-11 Final line search alpha, max atom move = 1 1.80345e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46819 | 0.46819 | 0.46819 | 0.0 | 84.76 Neigh | 0.0055909 | 0.0055909 | 0.0055909 | 0.0 | 1.01 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.36 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05919 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 Neighbor list builds = 14 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 : 1347538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347538 -410.36516 -410.36516 74.628949 -224.1878 74.868005 373.20664 -410.36516 0 1347600 -410.3659 -410.3659 -15.556874 -11.056066 -24.657475 -10.957082 -410.3659 0 1347700 -410.36592 -410.36592 0.12106705 0.40529334 -0.024878312 -0.017213881 -410.36592 0 1347800 -410.36592 -410.36592 0.015695856 0.028930615 -0.0015411449 0.019698099 -410.36592 0 1347900 -410.36592 -410.36592 -0.12205099 -0.09303333 -0.13439614 -0.13872351 -410.36592 0 1348000 -410.36592 -410.36592 0.00046364 0.00024729335 0.0007011559 0.00044247073 -410.36592 0 1348100 -410.36592 -410.36592 2.8326867e-06 2.210969e-05 -1.9351397e-05 5.7397673e-06 -410.36592 0 1348200 -410.36592 -410.36592 4.5604325e-07 1.4432135e-06 3.5598086e-07 -4.3106462e-07 -410.36592 0 1348300 -410.36592 -410.36592 1.2808272e-08 1.4871776e-08 7.1009151e-09 1.6452125e-08 -410.36592 0 1348301 -410.36592 -410.36592 -1.0661355e-08 5.1348445e-08 -3.2482826e-08 -5.0849684e-08 -410.36592 0 Loop time of 0.642456 on 1 procs for 763 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 = -410.365164388 -410.365915343 -410.365915343 Force two-norm initial, final = 0.394003 6.86774e-11 Force max component initial, final = 0.319244 4.39358e-11 Final line search alpha, max atom move = 1 4.39358e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53516 | 0.53516 | 0.53516 | 0.0 | 83.30 Neigh | 0.016177 | 0.016177 | 0.016177 | 0.0 | 2.52 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.43 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.06814 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1348301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348301 -410.31582 -410.31582 136.06041 -267.69989 107.5317 568.34941 -410.31582 0 1348400 -410.31748 -410.31748 -6.1792475 7.7090463 -7.3520206 -18.894768 -410.31748 0 1348500 -410.31748 -410.31748 1.5998007 0.61293394 2.6599706 1.5264976 -410.31748 0 1348600 -410.31748 -410.31748 0.37526036 0.29628592 0.45162613 0.37786903 -410.31748 0 1348700 -410.31748 -410.31748 0.21023104 -0.22100389 0.22832878 0.62336824 -410.31748 0 1348800 -410.31748 -410.31748 0.087203894 -0.026029459 0.12608564 0.1615555 -410.31748 0 1348900 -410.31748 -410.31748 0.069932084 0.14103809 0.067777538 0.00098062751 -410.31748 0 1349000 -410.31748 -410.31748 0.079166335 0.22133806 0.067625191 -0.051464251 -410.31748 0 1349100 -410.31748 -410.31748 0.00021331747 -0.00027111984 0.00038787843 0.00052319383 -410.31748 0 1349200 -410.31748 -410.31748 2.7147231e-05 7.1959134e-07 -2.6407491e-05 0.00010712959 -410.31748 0 1349300 -410.31748 -410.31748 1.0959224e-05 1.1764483e-05 1.134302e-06 1.9978887e-05 -410.31748 0 1349400 -410.31748 -410.31748 4.0307486e-07 4.5550148e-07 3.162974e-07 4.3742569e-07 -410.31748 0 1349446 -410.31748 -410.31748 -7.6507261e-09 -3.525267e-08 1.1221919e-08 1.0785729e-09 -410.31748 0 Loop time of 0.945399 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 = -410.315819653 -410.317480792 -410.317480792 Force two-norm initial, final = 0.571181 3.27648e-11 Force max component initial, final = 0.486199 3.01681e-11 Final line search alpha, max atom move = 1 3.01681e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78236 | 0.78236 | 0.78236 | 0.0 | 82.75 Neigh | 0.031352 | 0.031352 | 0.031352 | 0.0 | 3.32 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 3.48 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.12 Other | | 0.09744 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1349446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349446 -410.25575 -410.25575 175.41678 -287.45352 128.42142 685.28245 -410.25575 0 1349500 -410.25805 -410.25805 27.165622 54.805745 36.275143 -9.5840213 -410.25805 0 1349600 -410.2581 -410.2581 -1.5804804 -3.2656504 1.8416722 -3.317463 -410.2581 0 1349700 -410.2581 -410.2581 -1.5819779 -0.8149539 -0.47849034 -3.4524894 -410.2581 0 1349800 -410.2581 -410.2581 -2.0263393 -2.575978 -1.1470655 -2.3559745 -410.2581 0 1349900 -410.2581 -410.2581 -0.0036390436 0.0082249722 -0.008440992 -0.010701111 -410.2581 0 1350000 -410.2581 -410.2581 -0.00012997326 0.0021173193 -0.0010575366 -0.0014497024 -410.2581 0 1350100 -410.2581 -410.2581 -0.00024761902 -0.00020058472 -0.00033658487 -0.00020568748 -410.2581 0 1350180 -410.2581 -410.2581 2.5821601e-08 1.7005004e-07 -3.3561348e-07 2.4302824e-07 -410.2581 0 Loop time of 0.623058 on 1 procs for 734 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 = -410.255745206 -410.258101211 -410.258101211 Force two-norm initial, final = 0.677292 2.28804e-09 Force max component initial, final = 0.586291 4.87701e-10 Final line search alpha, max atom move = 1 4.87701e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 81.51 Neigh | 0.028649 | 0.028649 | 0.028649 | 0.0 | 4.60 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 3.48 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.13 Other | | 0.06391 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 57 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 : 1350180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350180 -410.30685 -410.30685 -183.04561 -29.728611 35.5623 -554.97053 -410.30685 0 1350200 -410.30826 -410.30826 53.643107 84.394079 -48.26807 124.80331 -410.30826 0 1350300 -410.3084 -410.3084 1.3662698 1.0147869 1.6191645 1.4648579 -410.3084 0 1350400 -410.3084 -410.3084 -0.13662051 -0.38509722 -0.29939231 0.27462799 -410.3084 0 1350500 -410.3084 -410.3084 0.042421211 0.031480699 0.038622592 0.057160342 -410.3084 0 1350600 -410.3084 -410.3084 -0.0011436019 0.004755415 0.0084780464 -0.016664267 -410.3084 0 1350700 -410.3084 -410.3084 -6.8131396e-08 4.1218241e-07 -3.6208818e-07 -2.5448842e-07 -410.3084 0 1350800 -410.3084 -410.3084 -1.2931612e-08 -1.0607449e-08 -1.8118173e-08 -1.0069215e-08 -410.3084 0 1350867 -410.3084 -410.3084 -9.0746059e-09 -1.4429934e-08 -1.8476636e-09 -1.094622e-08 -410.3084 0 Loop time of 0.577129 on 1 procs for 687 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 = -410.306847762 -410.308404204 -410.308404204 Force two-norm initial, final = 0.502564 1.58091e-11 Force max component initial, final = 0.474866 1.2345e-11 Final line search alpha, max atom move = 1 1.2345e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47391 | 0.47391 | 0.47391 | 0.0 | 82.11 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 3.97 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 3.43 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.12 Other | | 0.05968 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1350867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350867 -410.24665 -410.24665 186.56136 -293.71373 171.96839 681.42942 -410.24665 0 1350900 -410.24881 -410.24881 -14.594661 -5.1138943 -75.867312 37.197223 -410.24881 0 1351000 -410.24894 -410.24894 -15.490514 -19.136667 -6.334643 -21.000233 -410.24894 0 1351100 -410.24894 -410.24894 -0.45840995 -0.5657116 0.40987027 -1.2193885 -410.24894 0 1351200 -410.24894 -410.24894 -0.09258439 -0.023045274 -0.22008937 -0.034618521 -410.24894 0 1351300 -410.24894 -410.24894 -0.00013023274 -0.000477763 -0.0032815221 0.0033685869 -410.24894 0 1351400 -410.24894 -410.24894 -8.7652635e-06 3.3988597e-05 -4.0034933e-05 -2.0249455e-05 -410.24894 0 1351500 -410.24894 -410.24894 3.9121477e-08 -1.1855134e-07 4.5665147e-08 1.9025063e-07 -410.24894 0 1351573 -410.24894 -410.24894 -3.2738695e-09 -1.1464311e-08 5.5298734e-09 -3.8871708e-09 -410.24894 0 Loop time of 0.60597 on 1 procs for 706 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 = -410.246647771 -410.248944634 -410.248944634 Force two-norm initial, final = 0.682772 1.28423e-11 Force max component initial, final = 0.582987 9.8121e-12 Final line search alpha, max atom move = 1 9.8121e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 82.17 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 3.86 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 3.45 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.12 Other | | 0.06292 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1351573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351573 -410.18702 -410.18702 205.34094 -250.76383 164.21629 702.57036 -410.18702 0 1351600 -410.18919 -410.18919 2.7768271 13.801022 -5.5753222 0.10478161 -410.18919 0 1351700 -410.18934 -410.18934 -0.052281298 -0.053112797 0.6069453 -0.71067639 -410.18934 0 1351800 -410.18934 -410.18934 -0.33893335 -0.33415122 -0.084423257 -0.59822558 -410.18934 0 1351900 -410.18934 -410.18934 -0.0286139 -0.093220397 -0.098223873 0.10560257 -410.18934 0 1352000 -410.18934 -410.18934 0.0037894205 0.045715647 -0.040402242 0.0060548565 -410.18934 0 1352100 -410.18934 -410.18934 -9.9774832e-05 -0.0003308172 0.00018886206 -0.00015736936 -410.18934 0 1352200 -410.18934 -410.18934 8.8056545e-06 1.0539144e-05 6.3665764e-06 9.5112428e-06 -410.18934 0 1352300 -410.18934 -410.18934 -1.3415648e-08 4.3710643e-09 -2.7473422e-08 -1.7144586e-08 -410.18934 0 1352376 -410.18934 -410.18934 -5.8478913e-09 -2.6823844e-09 -1.2537764e-08 -2.323525e-09 -410.18934 0 Loop time of 0.704493 on 1 procs for 803 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 = -410.18701751 -410.18933799 -410.18933799 Force two-norm initial, final = 0.684814 1.181e-11 Force max component initial, final = 0.601158 1.07288e-11 Final line search alpha, max atom move = 1 1.07288e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58466 | 0.58466 | 0.58466 | 0.0 | 82.99 Neigh | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.41 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 3.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.13 Other | | 0.07152 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1352376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352376 -410.13257 -410.13257 219.57633 -168.37814 148.89461 678.21251 -410.13257 0 1352400 -410.13447 -410.13447 8.8081298 28.994659 -0.30639828 -2.2638716 -410.13447 0 1352500 -410.13462 -410.13462 -0.33377618 -1.8642612 0.36733848 0.49559421 -410.13462 0 1352600 -410.13462 -410.13462 -0.43505437 -2.5368528 0.51976949 0.71192017 -410.13462 0 1352700 -410.13462 -410.13462 0.59758262 0.35635073 0.58552603 0.85087109 -410.13462 0 1352800 -410.13462 -410.13462 -0.010563393 0.0062320026 -0.022268116 -0.015654064 -410.13462 0 1352900 -410.13462 -410.13462 -2.0347934e-06 -2.3548975e-06 -3.3640042e-06 -3.8547865e-07 -410.13462 0 1353000 -410.13462 -410.13462 -4.7403648e-08 -1.5339981e-08 -3.5181074e-08 -9.1689889e-08 -410.13462 0 1353046 -410.13462 -410.13462 4.4128902e-09 -9.2151889e-09 -3.5311455e-10 2.2806974e-08 -410.13462 0 Loop time of 0.536576 on 1 procs for 670 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 = -410.132574892 -410.134623876 -410.134623876 Force two-norm initial, final = 0.64044 2.12898e-11 Force max component initial, final = 0.580408 1.9516e-11 Final line search alpha, max atom move = 1 1.9516e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44519 | 0.44519 | 0.44519 | 0.0 | 82.97 Neigh | 0.019222 | 0.019222 | 0.019222 | 0.0 | 3.58 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 3.32 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05354 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 48 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 : 1353046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353046 -410.08685 -410.08685 220.85857 -73.184236 127.18181 608.57814 -410.08685 0 1353100 -410.08839 -410.08839 -10.585614 -20.369103 -10.631778 -0.75595964 -410.08839 0 1353200 -410.08842 -410.08842 1.6228026 0.53556303 0.79020455 3.5426402 -410.08842 0 1353300 -410.08842 -410.08842 0.91506798 1.4472852 2.3099477 -1.0120289 -410.08842 0 1353400 -410.08842 -410.08842 -0.9366534 -1.0521873 -1.3093001 -0.4484728 -410.08842 0 1353500 -410.08842 -410.08842 -0.00096094203 0.0070125644 -0.00041051641 -0.0094848741 -410.08842 0 1353600 -410.08842 -410.08842 0.025533532 0.015558557 0.033690015 0.027352024 -410.08842 0 1353700 -410.08842 -410.08842 0.007265069 0.014760833 -0.0042658517 0.011300225 -410.08842 0 1353800 -410.08842 -410.08842 -0.00010956261 -0.00013403412 -8.3754236e-05 -0.00011089947 -410.08842 0 1353900 -410.08842 -410.08842 1.2988563e-07 1.5652525e-07 1.1144247e-07 1.2168917e-07 -410.08842 0 1354000 -410.08842 -410.08842 -3.2425255e-08 -3.8716161e-08 -1.8650942e-08 -3.990866e-08 -410.08842 0 1354100 -410.08842 -410.08842 -1.6996496e-10 -1.7611165e-08 3.7911763e-09 1.3310094e-08 -410.08842 0 1354113 -410.08842 -410.08842 1.8153345e-09 2.1475346e-09 9.0043051e-10 2.3980383e-09 -410.08842 0 Loop time of 0.87644 on 1 procs for 1067 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 = -410.08684739 -410.088421651 -410.088421651 Force two-norm initial, final = 0.560627 3.84896e-12 Force max component initial, final = 0.520905 2.05245e-12 Final line search alpha, max atom move = 1 2.05245e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74027 | 0.74027 | 0.74027 | 0.0 | 84.46 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.72 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.27 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.13 Other | | 0.09109 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 37 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 : 1354113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354113 -410.05194 -410.05194 197.31785 -4.6446469 98.781374 497.81681 -410.05194 0 1354200 -410.05294 -410.05294 -0.6800665 -0.45144572 -1.254312 -0.33444174 -410.05294 0 1354300 -410.05294 -410.05294 -0.4438986 -0.20267229 -0.23933318 -0.88969033 -410.05294 0 1354400 -410.05294 -410.05294 -0.0086206444 -0.10162631 0.044492025 0.031272347 -410.05294 0 1354500 -410.05294 -410.05294 -0.010485425 -0.010142656 -0.009794272 -0.011519348 -410.05294 0 1354600 -410.05294 -410.05294 7.1857115e-08 6.5892388e-08 6.8979461e-08 8.0699495e-08 -410.05294 0 1354619 -410.05294 -410.05294 -4.7961178e-08 -2.0695636e-08 -8.311455e-08 -4.0073348e-08 -410.05294 0 Loop time of 0.432492 on 1 procs for 506 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 = -410.051936535 -410.052943856 -410.052943856 Force two-norm initial, final = 0.453406 1.09838e-10 Force max component initial, final = 0.426176 7.1165e-11 Final line search alpha, max atom move = 1 7.1165e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35316 | 0.35316 | 0.35316 | 0.0 | 81.66 Neigh | 0.020148 | 0.020148 | 0.020148 | 0.0 | 4.66 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.46 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.13 Other | | 0.04361 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1354619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354619 -410.02878 -410.02878 147.33158 17.947124 65.51195 358.53567 -410.02878 0 1354700 -410.02926 -410.02926 -0.95482532 0.67917732 -0.63758449 -2.9060688 -410.02926 0 1354800 -410.02927 -410.02927 0.25207882 -0.23976708 0.50217122 0.49383234 -410.02927 0 1354900 -410.02927 -410.02927 0.17597841 0.52198185 0.24712875 -0.24117537 -410.02927 0 1355000 -410.02927 -410.02927 0.21189798 0.12401231 0.29115201 0.22052961 -410.02927 0 1355100 -410.02927 -410.02927 -0.2286083 -0.22212603 -0.29423846 -0.16946042 -410.02927 0 1355200 -410.02927 -410.02927 -0.0082500171 -0.0070892617 -0.0095052069 -0.0081555828 -410.02927 0 1355300 -410.02927 -410.02927 -0.0012511326 -0.00077497165 -0.0018307481 -0.0011476782 -410.02927 0 1355400 -410.02927 -410.02927 6.983363e-08 1.5352531e-07 6.1543745e-07 -5.5946187e-07 -410.02927 0 1355416 -410.02927 -410.02927 -7.9944987e-09 -2.5231686e-08 -7.3069758e-09 8.5551661e-09 -410.02927 0 Loop time of 0.761401 on 1 procs for 797 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.028780969 -410.029266844 -410.029266844 Force two-norm initial, final = 0.324383 4.01535e-11 Force max component initial, final = 0.306987 2.16066e-11 Final line search alpha, max atom move = 1 2.16066e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 84.59 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.09 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.00 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.11 Other | | 0.07762 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1355416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355416 -410.01766 -410.01766 86.259873 18.862751 32.012006 207.90486 -410.01766 0 1355500 -410.01779 -410.01779 4.4927366 1.7035753 2.4577714 9.3168631 -410.01779 0 1355600 -410.01779 -410.01779 1.2469806 -0.77643398 2.3719612 2.1454145 -410.01779 0 1355700 -410.0178 -410.0178 0.94240741 0.88526887 0.3842334 1.5577199 -410.0178 0 1355800 -410.0178 -410.0178 0.19142603 0.43262941 -0.48125161 0.62290029 -410.0178 0 1355900 -410.0178 -410.0178 0.12103375 0.14409002 0.1394347 0.079576516 -410.0178 0 1356000 -410.0178 -410.0178 0.005152361 0.016404927 0.0021907069 -0.0031385514 -410.0178 0 1356100 -410.0178 -410.0178 -0.0018913241 0.0057782291 -0.0040642086 -0.0073879927 -410.0178 0 1356102 -410.0178 -410.0178 0.0004190816 -0.0034371506 -0.00071440296 0.0054087984 -410.0178 0 Loop time of 0.581888 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 = -410.017659339 -410.017796303 -410.017796303 Force two-norm initial, final = 0.185827 7.1617e-06 Force max component initial, final = 0.178034 4.63163e-06 Final line search alpha, max atom move = 1 4.63163e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49356 | 0.49356 | 0.49356 | 0.0 | 84.82 Neigh | 0.0061722 | 0.0061722 | 0.0061722 | 0.0 | 1.06 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 3.33 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.14 Other | | 0.0618 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1356102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356102 -410.01856 -410.01856 27.151603 24.974123 1.1445434 55.336142 -410.01856 0 1356200 -410.01858 -410.01858 1.0555378 0.15186294 2.2732179 0.74153245 -410.01858 0 1356300 -410.01858 -410.01858 0.8097597 0.71151997 2.0380205 -0.32026138 -410.01858 0 1356400 -410.01858 -410.01858 0.58577287 0.78378831 1.0994224 -0.12589212 -410.01858 0 1356500 -410.01858 -410.01858 0.057391451 0.041219545 0.04621985 0.084734957 -410.01858 0 1356600 -410.01858 -410.01858 -0.0047565742 -0.009743424 0.0094938317 -0.01402013 -410.01858 0 1356700 -410.01858 -410.01858 -4.8513462e-05 -0.00041565107 0.00010288249 0.00016722819 -410.01858 0 1356800 -410.01858 -410.01858 7.9976845e-05 0.00017162091 3.2666393e-05 3.5643237e-05 -410.01858 0 1356900 -410.01858 -410.01858 -9.8095925e-09 -1.3513937e-08 -2.5350061e-09 -1.3379834e-08 -410.01858 0 1356966 -410.01858 -410.01858 -8.4830769e-09 -9.491946e-09 -3.0642306e-09 -1.2893054e-08 -410.01858 0 Loop time of 0.702468 on 1 procs for 864 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 = -410.018563082 -410.018577408 -410.018577408 Force two-norm initial, final = 0.0540785 2.271e-11 Force max component initial, final = 0.047389 1.10413e-11 Final line search alpha, max atom move = 1 1.10413e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.602 | 0.602 | 0.602 | 0.0 | 85.70 Neigh | 0.0030239 | 0.0030239 | 0.0030239 | 0.0 | 0.43 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 3.24 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.13 Other | | 0.07362 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1356966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356966 -410.03122 -410.03122 -37.183259 20.202895 -29.358321 -102.39435 -410.03122 0 1357000 -410.03134 -410.03134 -2.3492274 -4.382444 -3.2123146 0.54707636 -410.03134 0 1357100 -410.03135 -410.03135 -1.4160217 -1.2894425 -0.61091558 -2.3477069 -410.03135 0 1357200 -410.03135 -410.03135 0.045578076 1.3612687 -0.72807062 -0.4964638 -410.03135 0 1357300 -410.03135 -410.03135 0.35994065 0.42604809 0.8104191 -0.15664523 -410.03135 0 1357400 -410.03135 -410.03135 -0.0092970956 -0.021201531 -0.010573562 0.0038838056 -410.03135 0 1357500 -410.03135 -410.03135 -0.00025922344 0.00055249201 -0.00049212294 -0.00083803939 -410.03135 0 1357600 -410.03135 -410.03135 0.00054111325 0.00034282665 0.00089721099 0.00038330212 -410.03135 0 1357700 -410.03135 -410.03135 -3.3405712e-06 -9.9817936e-07 -9.7301548e-07 -8.0505188e-06 -410.03135 0 1357800 -410.03135 -410.03135 3.0690885e-08 8.9448273e-08 4.775643e-10 2.1468192e-09 -410.03135 0 1357874 -410.03135 -410.03135 6.9294872e-09 -1.3113397e-08 5.3129565e-09 2.8588903e-08 -410.03135 0 Loop time of 0.745965 on 1 procs for 908 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 = -410.031220975 -410.031347586 -410.031347586 Force two-norm initial, final = 0.106212 3.07149e-11 Force max component initial, final = 0.0876905 2.44836e-11 Final line search alpha, max atom move = 1 2.44836e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63693 | 0.63693 | 0.63693 | 0.0 | 85.38 Neigh | 0.0052063 | 0.0052063 | 0.0052063 | 0.0 | 0.70 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.13 Other | | 0.07819 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1357874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357874 -410.05519 -410.05519 -103.6103 11.150794 -59.948112 -262.03357 -410.05519 0 1357900 -410.05563 -410.05563 8.6449375 -8.6138057 25.980792 8.5678259 -410.05563 0 1358000 -410.05566 -410.05566 -0.89211933 7.2378086 -6.3074667 -3.6066999 -410.05566 0 1358100 -410.05566 -410.05566 0.16960008 0.19088566 0.22614125 0.091773326 -410.05566 0 1358200 -410.05566 -410.05566 0.039009849 -0.037925844 0.02579465 0.12916074 -410.05566 0 1358300 -410.05566 -410.05566 0.0016024715 -0.012683871 0.010589064 0.0069022207 -410.05566 0 1358400 -410.05566 -410.05566 2.0991307e-05 -0.00020322057 0.00014491239 0.0001212821 -410.05566 0 1358500 -410.05566 -410.05566 5.103241e-07 -1.7131569e-06 6.6632965e-07 2.5777995e-06 -410.05566 0 1358544 -410.05566 -410.05566 2.2523161e-08 1.3215872e-07 -1.5864282e-07 9.4053583e-08 -410.05566 0 Loop time of 0.585566 on 1 procs for 670 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 = -410.055186951 -410.055659506 -410.055659506 Force two-norm initial, final = 0.248573 2.49743e-10 Force max component initial, final = 0.224398 1.35845e-10 Final line search alpha, max atom move = 1 1.35845e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47962 | 0.47962 | 0.47962 | 0.0 | 81.91 Neigh | 0.025055 | 0.025055 | 0.025055 | 0.0 | 4.28 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 3.43 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.0599 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1358544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358544 -410.08992 -410.08992 -152.918 36.460908 -87.117724 -408.09718 -410.08992 0 1358600 -410.09088 -410.09088 -2.5536362 -1.4518142 -0.79151794 -5.4175763 -410.09088 0 1358700 -410.0909 -410.0909 -1.7289145 -2.2497319 -1.3919501 -1.5450615 -410.0909 0 1358800 -410.0909 -410.0909 -0.28301443 -0.14214251 -0.82302483 0.11612404 -410.0909 0 1358900 -410.0909 -410.0909 0.25823012 -0.42947948 0.61036911 0.59380072 -410.0909 0 1359000 -410.0909 -410.0909 -0.00058505605 -0.0011450758 -0.0021417056 0.0015316132 -410.0909 0 1359100 -410.0909 -410.0909 0.00012976461 0.00013664568 0.00040095687 -0.00014830872 -410.0909 0 1359200 -410.0909 -410.0909 1.1612972e-07 -1.0363371e-06 -1.0195605e-07 1.4866823e-06 -410.0909 0 1359300 -410.0909 -410.0909 -2.5550883e-07 3.2292897e-07 6.3560743e-07 -1.7250629e-06 -410.0909 0 1359306 -410.0909 -410.0909 -5.6888791e-08 -5.9574696e-09 2.9276022e-07 -4.5746912e-07 -410.0909 0 Loop time of 0.621582 on 1 procs for 762 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 = -410.089916659 -410.090899113 -410.090899113 Force two-norm initial, final = 0.381442 4.77117e-10 Force max component initial, final = 0.34945 3.9174e-10 Final line search alpha, max atom move = 1 3.9174e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51878 | 0.51878 | 0.51878 | 0.0 | 83.46 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 2.97 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 3.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06272 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 1359306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359306 -410.13437 -410.13437 -177.91865 100.469 -108.46541 -525.75953 -410.13437 0 1359400 -410.1359 -410.1359 1.4278775 -7.9352412 10.815455 1.4034187 -410.1359 0 1359500 -410.1359 -410.1359 -0.22668808 0.23934264 -2.3534097 1.4340028 -410.1359 0 1359600 -410.13591 -410.13591 1.9150864 2.8731538 0.72410486 2.1480005 -410.13591 0 1359700 -410.13591 -410.13591 0.28090756 0.15970639 0.45266452 0.23035178 -410.13591 0 1359800 -410.13591 -410.13591 0.029011954 0.017069045 0.037832875 0.032133942 -410.13591 0 1359813 -410.13591 -410.13591 -0.00024614263 0.00056833094 -0.0012058892 -0.00010086966 -410.13591 0 Loop time of 0.437968 on 1 procs for 507 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 = -410.134374617 -410.135906223 -410.135906223 Force two-norm initial, final = 0.493622 2.32179e-06 Force max component initial, final = 0.450142 1.03231e-06 Final line search alpha, max atom move = 1 1.03231e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35981 | 0.35981 | 0.35981 | 0.0 | 82.15 Neigh | 0.018823 | 0.018823 | 0.018823 | 0.0 | 4.30 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 3.36 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.12 Other | | 0.04401 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 43 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 : 1359813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359813 -410.18653 -410.18653 -186.36175 172.85047 -125.24337 -606.69235 -410.18653 0 1359900 -410.18851 -410.18851 2.7534747 -1.7254579 -2.3875524 12.373434 -410.18851 0 1360000 -410.18853 -410.18853 1.7206241 2.4041968 0.50636921 2.2513064 -410.18853 0 1360100 -410.18853 -410.18853 0.23555264 0.23313676 0.25178384 0.22173732 -410.18853 0 1360200 -410.18853 -410.18853 -0.0020051735 0.015580001 -0.060945735 0.039350214 -410.18853 0 1360300 -410.18853 -410.18853 -5.9488386e-06 7.101932e-05 5.690423e-05 -0.00014577007 -410.18853 0 1360400 -410.18853 -410.18853 2.0788441e-05 -4.2178299e-05 5.6355488e-05 4.8188132e-05 -410.18853 0 1360500 -410.18853 -410.18853 1.2254843e-07 4.3529738e-07 -3.2152388e-07 2.5387179e-07 -410.18853 0 1360600 -410.18853 -410.18853 -5.0357693e-09 -1.4616317e-08 1.9977175e-08 -2.0468166e-08 -410.18853 0 1360620 -410.18853 -410.18853 1.5993464e-08 1.7843243e-08 3.6046071e-09 2.6532541e-08 -410.18853 0 Loop time of 0.695443 on 1 procs for 807 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 = -410.186532559 -410.18852691 -410.18852691 Force two-norm initial, final = 0.57842 2.765e-11 Force max component initial, final = 0.519352 2.27155e-11 Final line search alpha, max atom move = 1 2.27155e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57669 | 0.57669 | 0.57669 | 0.0 | 82.92 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 3.32 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 3.34 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.12 Other | | 0.07145 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1360620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360620 -410.24303 -410.24303 -187.64697 223.48029 -139.37393 -647.04725 -410.24303 0 1360700 -410.24525 -410.24525 -6.6148813 -1.287203 -9.108023 -9.449418 -410.24525 0 1360800 -410.24528 -410.24528 2.6338522 0.95120483 5.4958126 1.4545391 -410.24528 0 1360900 -410.24528 -410.24528 1.0502962 -1.26723 2.7531264 1.6649921 -410.24528 0 1361000 -410.24528 -410.24528 -0.020686866 -0.020503389 -0.046961242 0.0054040348 -410.24528 0 1361100 -410.24528 -410.24528 0.0097730793 0.017926319 0.054266124 -0.042873205 -410.24528 0 1361200 -410.24528 -410.24528 -0.00043563728 -0.0001364843 -0.00054921876 -0.00062120879 -410.24528 0 1361300 -410.24528 -410.24528 -4.0249718e-06 -4.7334142e-06 -4.067654e-06 -3.2738474e-06 -410.24528 0 1361400 -410.24528 -410.24528 3.6992226e-08 3.6896039e-08 3.5078572e-08 3.9002069e-08 -410.24528 0 1361475 -410.24528 -410.24528 1.2131633e-08 1.128274e-08 1.1882303e-08 1.3229855e-08 -410.24528 0 Loop time of 0.75638 on 1 procs for 855 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 = -410.243032647 -410.245283998 -410.245283998 Force two-norm initial, final = 0.62613 2.26113e-11 Force max component initial, final = 0.553804 1.13251e-11 Final line search alpha, max atom move = 1 1.13251e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62227 | 0.62227 | 0.62227 | 0.0 | 82.27 Neigh | 0.025568 | 0.025568 | 0.025568 | 0.0 | 3.38 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 3.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.13 Other | | 0.08262 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 56 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 : 1361475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361475 -410.29907 -410.29907 -179.54471 248.12757 -149.44844 -637.31328 -410.29907 0 1361500 -410.30109 -410.30109 -71.453334 -177.30741 -17.760014 -19.292577 -410.30109 0 1361600 -410.30123 -410.30123 -3.6450829 -3.1936641 -5.2663687 -2.4752159 -410.30123 0 1361700 -410.30123 -410.30123 -0.37583384 -0.89937063 -1.2621204 1.0339895 -410.30123 0 1361800 -410.30123 -410.30123 -0.050296597 0.03525472 -0.028220195 -0.15792432 -410.30123 0 1361900 -410.30123 -410.30123 0.0046251295 0.0077347789 0.0027021796 0.0034384299 -410.30123 0 1362000 -410.30123 -410.30123 -0.00010886363 -0.00014708344 -8.470988e-05 -9.479757e-05 -410.30123 0 1362065 -410.30123 -410.30123 -2.4333297e-07 -2.3081369e-07 -2.2251001e-07 -2.7667521e-07 -410.30123 0 Loop time of 0.551535 on 1 procs for 590 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 = -410.299067922 -410.301234349 -410.301234349 Force two-norm initial, final = 0.625483 4.97361e-10 Force max component initial, final = 0.545381 2.36804e-10 Final line search alpha, max atom move = 1 2.36804e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44285 | 0.44285 | 0.44285 | 0.0 | 80.29 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 6.26 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 3.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.05504 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 Neighbor list builds = 53 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 : 1362065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362065 -410.34841 -410.34841 -150.60685 255.79964 -149.10293 -558.51726 -410.34841 0 1362100 -410.34997 -410.34997 -132.54945 -196.24611 -47.004411 -154.39783 -410.34997 0 1362200 -410.35006 -410.35006 5.9035886 6.8536496 3.494895 7.3622211 -410.35006 0 1362300 -410.35006 -410.35006 0.29135992 1.0198476 -0.0092894984 -0.13647831 -410.35006 0 1362400 -410.35006 -410.35006 0.62796304 1.0458412 0.86972744 -0.031679555 -410.35006 0 1362500 -410.35006 -410.35006 0.011609384 -0.0076869301 0.0050064705 0.037508612 -410.35006 0 1362600 -410.35006 -410.35006 7.278131e-05 0.00016337395 5.039895e-05 4.571034e-06 -410.35006 0 1362675 -410.35006 -410.35006 9.3808377e-07 9.5989323e-07 9.7537394e-07 8.7898415e-07 -410.35006 0 Loop time of 0.551723 on 1 procs for 610 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 = -410.348413115 -410.350057636 -410.350057636 Force two-norm initial, final = 0.562538 1.77252e-09 Force max component initial, final = 0.477875 8.3452e-10 Final line search alpha, max atom move = 1 8.3452e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43901 | 0.43901 | 0.43901 | 0.0 | 79.57 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 7.00 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.12 Other | | 0.05403 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1362675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362675 -410.38371 -410.38371 -93.851411 246.86575 -133.60647 -394.81352 -410.38371 0 1362700 -410.38442 -410.38442 0.92430397 -21.16266 -27.317851 51.253423 -410.38442 0 1362800 -410.38451 -410.38451 -12.71026 6.1760596 -15.132089 -29.17475 -410.38451 0 1362900 -410.38452 -410.38452 -0.92644272 0.70188867 0.030589632 -3.5118065 -410.38452 0 1363000 -410.38452 -410.38452 1.8053847 3.3212422 2.9076486 -0.81273684 -410.38452 0 1363100 -410.38452 -410.38452 0.024006785 -0.015339653 0.013619653 0.073740354 -410.38452 0 1363200 -410.38452 -410.38452 7.6090913e-05 4.0929436e-05 0.00014264419 4.4699109e-05 -410.38452 0 1363300 -410.38452 -410.38452 6.1758151e-06 6.4576754e-06 7.191409e-06 4.8783607e-06 -410.38452 0 1363347 -410.38452 -410.38452 -2.7182454e-06 -3.5758709e-06 -2.2882947e-06 -2.2905706e-06 -410.38452 0 Loop time of 0.588625 on 1 procs for 672 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 = -410.383705473 -410.384523581 -410.384523581 Force two-norm initial, final = 0.428025 4.20995e-09 Force max component initial, final = 0.337763 3.05815e-09 Final line search alpha, max atom move = 1 3.05815e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45943 | 0.45943 | 0.45943 | 0.0 | 78.05 Neigh | 0.051651 | 0.051651 | 0.051651 | 0.0 | 8.77 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 3.54 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.05586 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 112 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 : 1363347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363347 -410.39777 -410.39777 -12.851242 215.75298 -104.94081 -149.3659 -410.39777 0 1363400 -410.39791 -410.39791 -0.74855256 -9.2660609 0.64846077 6.3719425 -410.39791 0 1363500 -410.39792 -410.39792 0.84419224 0.62845001 0.48033887 1.4237879 -410.39792 0 1363600 -410.39792 -410.39792 0.52932549 0.061221945 0.21332206 1.3134325 -410.39792 0 1363700 -410.39792 -410.39792 0.16263274 3.5437793 -1.2528972 -1.8029838 -410.39792 0 1363800 -410.39792 -410.39792 -0.0026946598 0.018210584 -0.0060676086 -0.020226955 -410.39792 0 1363900 -410.39792 -410.39792 -0.00071369566 -0.00084138587 -0.00029317302 -0.0010065281 -410.39792 0 1364000 -410.39792 -410.39792 -6.3476354e-06 -7.2462539e-05 2.7215571e-05 2.6204062e-05 -410.39792 0 1364100 -410.39792 -410.39792 -2.9909543e-06 -1.7947191e-06 -4.6441693e-06 -2.5339744e-06 -410.39792 0 1364196 -410.39792 -410.39792 1.3273793e-09 7.1065054e-09 -9.8981353e-09 6.7737679e-09 -410.39792 0 Loop time of 0.678714 on 1 procs for 849 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 = -410.397771345 -410.397918229 -410.397918229 Force two-norm initial, final = 0.2453 1.37861e-11 Force max component initial, final = 0.184562 8.46795e-12 Final line search alpha, max atom move = 1 8.46795e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57398 | 0.57398 | 0.57398 | 0.0 | 84.57 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 1.81 Comm | 0.02306 | 0.02306 | 0.02306 | 0.0 | 3.40 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.06838 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1364196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364196 -410.38596 -410.38596 79.737518 158.99075 -69.978376 150.20018 -410.38596 0 1364200 -410.38602 -410.38602 -136.78974 -216.56752 -257.19706 63.395365 -410.38602 0 1364300 -410.38615 -410.38615 -0.97604812 -2.2315728 1.1167283 -1.8132998 -410.38615 0 1364400 -410.38615 -410.38615 -0.048080229 0.082719789 0.04746848 -0.27442896 -410.38615 0 1364500 -410.38615 -410.38615 -0.0032690366 -0.014858596 -0.039111191 0.044162678 -410.38615 0 1364600 -410.38615 -410.38615 -5.9854585e-06 -8.8182768e-05 0.00012686957 -5.6643177e-05 -410.38615 0 1364700 -410.38615 -410.38615 9.5840307e-10 -6.3481652e-09 -8.8670088e-09 1.8090383e-08 -410.38615 0 1364762 -410.38615 -410.38615 8.3192785e-09 2.2212211e-08 -1.3201301e-09 4.0657548e-09 -410.38615 0 Loop time of 0.565032 on 1 procs for 566 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 = -410.385962679 -410.386152038 -410.386152038 Force two-norm initial, final = 0.204459 1.98204e-11 Force max component initial, final = 0.136004 1.90003e-11 Final line search alpha, max atom move = 1 1.90003e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49048 | 0.49048 | 0.49048 | 0.0 | 86.81 Neigh | 0.0051918 | 0.0051918 | 0.0051918 | 0.0 | 0.92 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 5.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.03948 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1364762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364762 -410.34815 -410.34815 166.9672 80.222975 -37.023008 457.70163 -410.34815 0 1364800 -410.34927 -410.34927 0.9776606 0.61911649 5.5520939 -3.2382285 -410.34927 0 1364900 -410.3493 -410.3493 -0.31111905 0.17927814 0.73891612 -1.8515514 -410.3493 0 1365000 -410.3493 -410.3493 -0.52258646 -0.94354097 -0.65841207 0.03419365 -410.3493 0 1365100 -410.3493 -410.3493 -0.27834385 -0.41063286 -0.46244724 0.038048533 -410.3493 0 1365200 -410.3493 -410.3493 -0.12757556 -0.39791903 -0.28340873 0.29860109 -410.3493 0 1365300 -410.3493 -410.3493 -0.059999525 -0.044737753 0.09805875 -0.23331957 -410.3493 0 1365400 -410.3493 -410.3493 -0.050110612 -0.089841352 0.03576148 -0.096251964 -410.3493 0 1365500 -410.3493 -410.3493 -0.02804479 -0.05557742 0.0029968773 -0.031553828 -410.3493 0 1365600 -410.3493 -410.3493 -7.897522e-05 0.00028824292 -0.00038877955 -0.00013638903 -410.3493 0 1365700 -410.3493 -410.3493 -1.0868269e-07 -8.5837175e-07 -4.3834498e-07 9.7066866e-07 -410.3493 0 1365784 -410.3493 -410.3493 -1.4946327e-08 -4.3280921e-08 -1.0283838e-08 8.725779e-09 -410.3493 0 Loop time of 0.80689 on 1 procs for 1022 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 = -410.348153304 -410.349300722 -410.349300722 Force two-norm initial, final = 0.42281 3.94035e-11 Force max component initial, final = 0.39155 3.70314e-11 Final line search alpha, max atom move = 1 3.70314e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66617 | 0.66617 | 0.66617 | 0.0 | 82.56 Neigh | 0.035212 | 0.035212 | 0.035212 | 0.0 | 4.36 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 3.34 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.13 Other | | 0.07737 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1365784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365784 -410.28875 -410.28875 232.0718 -12.135641 -12.687299 721.03834 -410.28875 0 1365800 -410.29108 -410.29108 -7.8433315 140.10686 -40.542401 -123.09446 -410.29108 0 1365900 -410.29138 -410.29138 0.76214706 0.69451173 0.64557504 0.94635441 -410.29138 0 1366000 -410.29138 -410.29138 0.13991155 0.0036660967 0.21673442 0.19933414 -410.29138 0 1366100 -410.29138 -410.29138 0.14931446 0.014502584 0.38571342 0.047727372 -410.29138 0 1366200 -410.29138 -410.29138 -0.0042710449 -0.0091186819 -0.0071281842 0.0034337315 -410.29138 0 1366300 -410.29138 -410.29138 -0.00071702011 -0.00085548047 -0.00068935346 -0.0006062264 -410.29138 0 1366387 -410.29138 -410.29138 -3.1474038e-06 -4.0204389e-06 -1.8850449e-05 1.3428676e-05 -410.29138 0 Loop time of 0.50338 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 = -410.288748181 -410.291381181 -410.291381181 Force two-norm initial, final = 0.653336 5.17856e-08 Force max component initial, final = 0.616906 1.61312e-08 Final line search alpha, max atom move = 1 1.61312e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 82.23 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 4.59 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.35 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04877 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1366387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366387 -410.21453 -410.21453 265.10853 -108.0855 -0.076809447 903.48789 -410.21453 0 1366400 -410.2179 -410.2179 -1.0403818 172.17935 -91.604084 -83.696413 -410.2179 0 1366500 -410.2185 -410.2185 11.772479 8.928641 13.23373 13.155065 -410.2185 0 1366600 -410.21851 -410.21851 1.9444959 2.7319801 1.4615728 1.6399347 -410.21851 0 1366700 -410.21851 -410.21851 0.63701098 0.49025356 0.50152403 0.91925535 -410.21851 0 1366800 -410.21851 -410.21851 -0.045811485 0.035838528 -0.18241668 0.0091436927 -410.21851 0 1366813 -410.21851 -410.21851 0.002341566 -0.014255666 0.012631253 0.0086491102 -410.21851 0 Loop time of 0.343675 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 = -410.214534946 -410.218508092 -410.218508092 Force two-norm initial, final = 0.823109 5.08167e-05 Force max component initial, final = 0.773144 1.2204e-05 Final line search alpha, max atom move = 1 1.2204e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27931 | 0.27931 | 0.27931 | 0.0 | 81.27 Neigh | 0.020019 | 0.020019 | 0.020019 | 0.0 | 5.83 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.03226 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1366813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366813 -410.13228 -410.13228 274.05524 -188.23165 5.3761657 1005.0212 -410.13228 0 1366900 -410.13702 -410.13702 6.7486317 9.8791413 3.6772079 6.6895459 -410.13702 0 1367000 -410.13704 -410.13704 -0.47006122 -1.0530741 0.20362632 -0.56073591 -410.13704 0 1367100 -410.13704 -410.13704 -0.17156189 0.2367401 -0.1320561 -0.61936967 -410.13704 0 1367200 -410.13704 -410.13704 0.082769459 0.071104894 0.092100359 0.085103124 -410.13704 0 1367300 -410.13704 -410.13704 -0.0048516304 -0.0054168609 -0.0031290274 -0.0060090029 -410.13704 0 1367400 -410.13704 -410.13704 1.6394333e-05 1.4485761e-05 1.7923439e-05 1.6773799e-05 -410.13704 0 1367500 -410.13704 -410.13704 -8.7192067e-09 -1.9641273e-08 4.0071169e-09 -1.0523465e-08 -410.13704 0 1367598 -410.13704 -410.13704 1.9243289e-08 1.4892059e-08 3.0069936e-08 1.2767873e-08 -410.13704 0 Loop time of 0.604914 on 1 procs for 785 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 = -410.132277182 -410.137044535 -410.137044535 Force two-norm initial, final = 0.923582 3.09382e-11 Force max component initial, final = 0.860205 2.57418e-11 Final line search alpha, max atom move = 1 2.57418e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4961 | 0.4961 | 0.4961 | 0.0 | 82.01 Neigh | 0.031521 | 0.031521 | 0.031521 | 0.0 | 5.21 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 3.36 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.0561 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1367598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367598 -410.04793 -410.04793 278.33766 -226.81686 13.036838 1048.793 -410.04793 0 1367600 -410.04831 -410.04831 50.742439 137.76194 137.38444 -122.91907 -410.04831 0 1367700 -410.05294 -410.05294 3.2686178 4.2509396 3.3794673 2.1754464 -410.05294 0 1367800 -410.05294 -410.05294 1.1346044 0.28140377 -0.75819344 3.8806028 -410.05294 0 1367900 -410.05294 -410.05294 0.022909055 0.032156473 0.015425721 0.021144972 -410.05294 0 1368000 -410.05294 -410.05294 -7.8335634e-06 0.00012738528 -5.1535404e-05 -9.9350564e-05 -410.05294 0 1368100 -410.05294 -410.05294 3.5795511e-07 2.0665711e-07 4.8300309e-07 3.8420513e-07 -410.05294 0 1368123 -410.05294 -410.05294 -3.0160226e-08 -2.6543301e-08 -2.7212607e-08 -3.6724771e-08 -410.05294 0 Loop time of 0.422938 on 1 procs for 525 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 = -410.047928588 -410.052941314 -410.052941314 Force two-norm initial, final = 0.967411 4.97887e-11 Force max component initial, final = 0.897862 3.14331e-11 Final line search alpha, max atom move = 1 3.14331e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33913 | 0.33913 | 0.33913 | 0.0 | 80.18 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 7.08 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.03871 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1368123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368123 -409.96686 -409.96686 286.17813 -215.52488 25.261387 1048.7979 -409.96686 0 1368200 -409.97153 -409.97153 -11.441489 -35.919983 28.742356 -27.146839 -409.97153 0 1368300 -409.97167 -409.97167 -3.8205975 -4.2176076 -1.0441577 -6.2000271 -409.97167 0 1368400 -409.97167 -409.97167 -0.64977009 -0.59067019 -0.8998431 -0.458797 -409.97167 0 1368500 -409.97167 -409.97167 1.276731 1.5712912 1.0455383 1.2133636 -409.97167 0 1368600 -409.97167 -409.97167 -0.42065095 -0.56533527 -0.43020527 -0.26641231 -409.97167 0 1368700 -409.97167 -409.97167 -0.0068932852 -0.010509966 -0.0059522053 -0.0042176846 -409.97167 0 1368800 -409.97167 -409.97167 -0.0070728433 0.010025404 -0.0032111012 -0.028032832 -409.97167 0 1368811 -409.97167 -409.97167 0.003321427 -0.0023993005 0.0027026826 0.0096608988 -409.97167 0 Loop time of 0.54367 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 = -409.966857708 -409.971669564 -409.971669564 Force two-norm initial, final = 0.963419 1.25059e-05 Force max component initial, final = 0.898069 8.27094e-06 Final line search alpha, max atom move = 1 8.27094e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44667 | 0.44667 | 0.44667 | 0.0 | 82.16 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 4.95 Comm | 0.018114 | 0.018114 | 0.018114 | 0.0 | 3.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05119 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1368811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368811 -409.89363 -409.89363 289.08744 -170.92306 35.280323 1002.9051 -409.89363 0 1368900 -409.89786 -409.89786 -2.5434574 -16.325228 14.73328 -6.0384247 -409.89786 0 1369000 -409.89786 -409.89786 0.0094071735 -0.10096881 0.34548471 -0.21629438 -409.89786 0 1369100 -409.89786 -409.89786 -0.041786326 -0.010365239 -0.13860521 0.023611473 -409.89786 0 1369200 -409.89786 -409.89786 -2.5780001e-06 -2.7045724e-06 3.6914682e-05 -4.194411e-05 -409.89786 0 1369300 -409.89786 -409.89786 -2.6348016e-07 -8.2106468e-08 -3.5614658e-07 -3.5218742e-07 -409.89786 0 1369322 -409.89786 -409.89786 -7.1385357e-09 -8.2322159e-09 -7.3140054e-09 -5.8693856e-09 -409.89786 0 Loop time of 0.40213 on 1 procs for 511 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 = -409.893627691 -409.897859762 -409.897859762 Force two-norm initial, final = 0.913802 1.16877e-11 Force max component initial, final = 0.85898 7.05382e-12 Final line search alpha, max atom move = 1 7.05382e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33271 | 0.33271 | 0.33271 | 0.0 | 82.74 Neigh | 0.016701 | 0.016701 | 0.016701 | 0.0 | 4.15 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.12 Other | | 0.03879 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 38 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 : 1369322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369322 -409.83128 -409.83128 274.68452 -117.18112 35.062106 906.17257 -409.83128 0 1369400 -409.83461 -409.83461 17.695025 21.026693 17.075976 14.982406 -409.83461 0 1369500 -409.83464 -409.83464 -0.52588889 -0.4959918 -0.58341669 -0.49825819 -409.83464 0 1369600 -409.83464 -409.83464 0.073885399 0.35429774 0.10401517 -0.23665671 -409.83464 0 1369700 -409.83464 -409.83464 0.55282661 0.58643419 0.48646758 0.58557804 -409.83464 0 1369800 -409.83464 -409.83464 0.00085020641 0.00016700568 0.0022318164 0.0001517971 -409.83464 0 1369900 -409.83464 -409.83464 5.5954894e-06 -0.00012499183 0.00010671142 3.5066877e-05 -409.83464 0 1370000 -409.83464 -409.83464 -3.3570074e-07 1.2612404e-05 -1.7372917e-05 3.7534109e-06 -409.83464 0 1370100 -409.83464 -409.83464 -9.5362865e-10 -3.0586273e-09 3.3427287e-10 -1.3653152e-10 -409.83464 0 1370120 -409.83464 -409.83464 8.8914778e-10 2.9231145e-09 1.2055961e-09 -1.4612673e-09 -409.83464 0 Loop time of 0.636136 on 1 procs for 798 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 = -409.831280408 -409.83463875 -409.83463875 Force two-norm initial, final = 0.819486 6.10627e-12 Force max component initial, final = 0.776327 2.50517e-12 Final line search alpha, max atom move = 1 2.50517e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52453 | 0.52453 | 0.52453 | 0.0 | 82.46 Neigh | 0.028118 | 0.028118 | 0.028118 | 0.0 | 4.42 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.34 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.13 Other | | 0.0613 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 71 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 : 1370120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370120 -409.78086 -409.78086 236.79911 -77.794765 22.532672 765.65943 -409.78086 0 1370200 -409.78319 -409.78319 -30.861943 -25.262896 -20.518018 -46.804914 -409.78319 0 1370300 -409.78322 -409.78322 0.80865714 0.33163196 0.98904323 1.1052962 -409.78322 0 1370400 -409.78322 -409.78322 -0.096740412 0.042105394 -0.084260679 -0.24806595 -409.78322 0 1370500 -409.78322 -409.78322 -0.010223766 -0.0086154943 -0.0095390305 -0.012516772 -409.78322 0 1370600 -409.78322 -409.78322 -2.4208319e-07 1.3052072e-05 -6.5669713e-07 -1.3121624e-05 -409.78322 0 1370700 -409.78322 -409.78322 -5.1362938e-09 -5.5036466e-08 -2.9272036e-08 6.8899621e-08 -409.78322 0 1370746 -409.78322 -409.78322 9.4488993e-09 1.4789278e-08 8.9064891e-09 4.6509302e-09 -409.78322 0 Loop time of 0.50916 on 1 procs for 626 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 = -409.780863821 -409.783220241 -409.783220241 Force two-norm initial, final = 0.689174 2.3967e-11 Force max component initial, final = 0.656109 1.2677e-11 Final line search alpha, max atom move = 1 1.2677e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41572 | 0.41572 | 0.41572 | 0.0 | 81.65 Neigh | 0.026564 | 0.026564 | 0.026564 | 0.0 | 5.22 Comm | 0.017106 | 0.017106 | 0.017106 | 0.0 | 3.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.04903 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1370746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370746 -409.74207 -409.74207 184.2562 -55.221558 6.3731385 601.61702 -409.74207 0 1370800 -409.74348 -409.74348 12.60417 -8.1411469 16.902804 29.050852 -409.74348 0 1370900 -409.7435 -409.7435 -1.0569934 0.4466079 -1.8605165 -1.7570715 -409.7435 0 1371000 -409.7435 -409.7435 -1.8207992 -2.0433274 0.20296451 -3.6220348 -409.7435 0 1371100 -409.7435 -409.7435 -3.9170009 -2.7898234 -4.1696752 -4.7915042 -409.7435 0 1371200 -409.7435 -409.7435 -0.01788372 -0.10856471 0.042662025 0.012251524 -409.7435 0 1371300 -409.7435 -409.7435 -0.00019291047 -0.0001386952 -0.00013834162 -0.00030169459 -409.7435 0 1371335 -409.7435 -409.7435 0.00027154276 0.00044862333 0.0003167365 4.9268459e-05 -409.7435 0 Loop time of 0.474939 on 1 procs for 589 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 = -409.742070886 -409.743504812 -409.743504812 Force two-norm initial, final = 0.540088 4.7772e-07 Force max component initial, final = 0.515649 3.84602e-07 Final line search alpha, max atom move = 1 3.84602e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 83.81 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 3.78 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 3.19 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04306 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1371335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371335 -409.71465 -409.71465 129.79841 -37.7586 -3.3186116 430.47244 -409.71465 0 1371400 -409.71536 -409.71536 0.32342065 -11.960588 2.9431392 9.9877107 -409.71536 0 1371500 -409.71537 -409.71537 -0.46781132 -0.12486435 -0.56513623 -0.71343339 -409.71537 0 1371600 -409.71537 -409.71537 -0.058177073 0.63420658 -0.2636525 -0.5450853 -409.71537 0 1371700 -409.71537 -409.71537 -0.048630533 -0.048398383 -0.033856855 -0.06363636 -409.71537 0 1371800 -409.71537 -409.71537 -0.0040540175 -0.0057489462 0.0035620345 -0.0099751409 -409.71537 0 1371900 -409.71537 -409.71537 -0.0001476879 -0.00021929271 -7.3900192e-05 -0.00014987081 -409.71537 0 1372000 -409.71537 -409.71537 -3.7443249e-07 -8.4653785e-07 -5.0518811e-07 2.2842849e-07 -409.71537 0 1372072 -409.71537 -409.71537 1.5775089e-08 6.6357884e-08 -4.92152e-08 3.0182583e-08 -409.71537 0 Loop time of 0.605365 on 1 procs for 737 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 = -409.714653765 -409.71537213 -409.71537213 Force two-norm initial, final = 0.385542 7.59164e-11 Force max component initial, final = 0.369023 5.6894e-11 Final line search alpha, max atom move = 1 5.6894e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49979 | 0.49979 | 0.49979 | 0.0 | 82.56 Neigh | 0.025541 | 0.025541 | 0.025541 | 0.0 | 4.22 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 3.35 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.05892 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1372072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372072 -409.69924 -409.69924 78.874324 -17.291778 -4.7091378 258.62389 -409.69924 0 1372100 -409.69947 -409.69947 11.524339 8.1580048 16.320471 10.094541 -409.69947 0 1372200 -409.69949 -409.69949 0.056379738 0.60812713 -0.11808298 -0.32090493 -409.69949 0 1372300 -409.69949 -409.69949 -0.093789526 -0.33728359 0.016566525 0.039348486 -409.69949 0 1372400 -409.69949 -409.69949 -0.040443424 -0.0020283994 -0.12598857 0.0066867015 -409.69949 0 1372500 -409.69949 -409.69949 -0.023085284 0.057859835 -0.21355082 0.086435134 -409.69949 0 1372600 -409.69949 -409.69949 -0.0002331325 -0.0011404228 0.00057090427 -0.00012987902 -409.69949 0 1372700 -409.69949 -409.69949 -4.32235e-05 -2.701095e-05 -4.6486761e-05 -5.6172789e-05 -409.69949 0 1372800 -409.69949 -409.69949 -1.0564748e-07 -2.9711118e-07 6.5990918e-09 -2.6430369e-08 -409.69949 0 1372806 -409.69949 -409.69949 -1.5618808e-07 -2.5096016e-07 -1.5265048e-07 -6.4953588e-08 -409.69949 0 Loop time of 0.581551 on 1 procs for 734 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 = -409.699241176 -409.699488363 -409.699488363 Force two-norm initial, final = 0.230456 2.72063e-10 Force max component initial, final = 0.221732 2.15181e-10 Final line search alpha, max atom move = 1 2.15181e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48959 | 0.48959 | 0.48959 | 0.0 | 84.19 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 2.46 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.31 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05752 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1372806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372806 -409.69678 -409.69678 33.531635 13.315464 -1.4391279 88.718569 -409.69678 0 1372900 -409.69681 -409.69681 0.5348112 0.56951695 0.82252473 0.21239191 -409.69681 0 1373000 -409.69681 -409.69681 0.48350211 0.22878831 0.3446777 0.87704032 -409.69681 0 1373100 -409.69681 -409.69681 0.20604618 0.087767582 0.21274164 0.31762932 -409.69681 0 1373200 -409.69681 -409.69681 -0.18037267 -0.15295259 -0.15823621 -0.22992921 -409.69681 0 1373300 -409.69681 -409.69681 -0.010623058 -0.0084371738 -0.022349827 -0.0010821734 -409.69681 0 1373400 -409.69681 -409.69681 -0.00017285508 -0.00012435679 -0.00012945506 -0.00026475339 -409.69681 0 1373500 -409.69681 -409.69681 -6.9025885e-06 -1.8466048e-05 -4.0522115e-06 1.8104941e-06 -409.69681 0 1373600 -409.69681 -409.69681 3.8600804e-09 8.1124637e-10 1.4837378e-09 9.2852572e-09 -409.69681 0 1373632 -409.69681 -409.69681 -7.6427205e-09 -4.7208654e-09 -1.5654742e-08 -2.552554e-09 -409.69681 0 Loop time of 0.606714 on 1 procs for 826 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 = -409.696777751 -409.696806003 -409.696806003 Force two-norm initial, final = 0.0792182 1.89837e-11 Force max component initial, final = 0.0760688 1.34232e-11 Final line search alpha, max atom move = 1 1.34232e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52098 | 0.52098 | 0.52098 | 0.0 | 85.87 Neigh | 0.004859 | 0.004859 | 0.004859 | 0.0 | 0.80 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 3.21 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.06052 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1373632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373632 -409.70729 -409.70729 -11.57167 43.606455 2.6846161 -81.00608 -409.70729 0 1373700 -409.70735 -409.70735 -1.7646338 -7.2796194 1.6995437 0.28617415 -409.70735 0 1373800 -409.70735 -409.70735 0.019264179 0.99411308 -0.057725387 -0.87859516 -409.70735 0 1373900 -409.70735 -409.70735 0.3374516 0.99115186 0.27578744 -0.2545845 -409.70735 0 1374000 -409.70735 -409.70735 -0.023587003 -0.015508286 -0.04099845 -0.014254273 -409.70735 0 1374100 -409.70735 -409.70735 -0.05286468 -0.068587358 -0.062329967 -0.027676715 -409.70735 0 1374200 -409.70735 -409.70735 -0.010829127 -0.010757175 -0.016565146 -0.0051650617 -409.70735 0 1374300 -409.70735 -409.70735 -0.00018319611 0.00085798229 0.00017517382 -0.0015827444 -409.70735 0 1374400 -409.70735 -409.70735 -2.333749e-06 -2.4868287e-06 -2.3347662e-06 -2.1796521e-06 -409.70735 0 1374453 -409.70735 -409.70735 3.6176533e-09 1.8061742e-08 -1.1683411e-10 -7.0919486e-09 -409.70735 0 Loop time of 0.658082 on 1 procs for 821 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 = -409.707294066 -409.707352603 -409.707352603 Force two-norm initial, final = 0.085711 2.77791e-11 Force max component initial, final = 0.069458 1.54863e-11 Final line search alpha, max atom move = 1 1.54863e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56455 | 0.56455 | 0.56455 | 0.0 | 85.79 Neigh | 0.0035279 | 0.0035279 | 0.0035279 | 0.0 | 0.54 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 2.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.12 Other | | 0.06977 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1374453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374453 -409.72963 -409.72963 -65.363387 56.052558 3.9027226 -256.04544 -409.72963 0 1374500 -409.72997 -409.72997 -0.60423843 -2.9543138 2.2256229 -1.0840244 -409.72997 0 1374600 -409.72997 -409.72997 0.23374635 1.5396537 1.4545684 -2.292983 -409.72997 0 1374700 -409.72997 -409.72997 -0.25629014 -0.26189624 -0.25265575 -0.25431844 -409.72997 0 1374800 -409.72997 -409.72997 -0.0074232395 -0.00050180393 0.016157185 -0.0379251 -409.72997 0 1374900 -409.72997 -409.72997 1.0967769e-05 0.00011316504 -0.00010076219 2.0500456e-05 -409.72997 0 1375000 -409.72997 -409.72997 3.2518978e-08 -1.6875003e-07 8.6343919e-08 1.7996304e-07 -409.72997 0 1375100 -409.72997 -409.72997 2.0840793e-09 9.4827433e-10 -6.7902104e-11 5.3718657e-09 -409.72997 0 1375127 -409.72997 -409.72997 8.5828718e-10 1.1597744e-09 1.951275e-09 -5.3618787e-10 -409.72997 0 Loop time of 0.582827 on 1 procs for 674 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 = -409.72962921 -409.729971039 -409.729971039 Force two-norm initial, final = 0.23738 2.86195e-12 Force max component initial, final = 0.21954 1.67297e-12 Final line search alpha, max atom move = 1 1.67297e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48791 | 0.48791 | 0.48791 | 0.0 | 83.71 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 4.05 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.00 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.11 Other | | 0.05304 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 32 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 : 1375127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375127 -409.7626 -409.7626 -126.69733 59.538046 -1.2744514 -438.35557 -409.7626 0 1375200 -409.76348 -409.76348 0.32581917 8.0112701 -18.280825 11.247012 -409.76348 0 1375300 -409.76349 -409.76349 0.023763556 -0.29863304 -0.088387098 0.45831081 -409.76349 0 1375400 -409.76349 -409.76349 0.011382322 -0.031018313 0.060288685 0.0048765946 -409.76349 0 1375500 -409.76349 -409.76349 -9.3008888e-05 -0.00018867298 -0.001251601 0.0011612473 -409.76349 0 1375600 -409.76349 -409.76349 2.838675e-05 3.7452982e-07 4.9276813e-05 3.5508906e-05 -409.76349 0 1375700 -409.76349 -409.76349 6.1282856e-09 -2.9656509e-08 2.9103666e-08 1.8937699e-08 -409.76349 0 1375753 -409.76349 -409.76349 3.2163406e-08 1.2052764e-07 4.2625386e-08 -6.6662808e-08 -409.76349 0 Loop time of 0.519224 on 1 procs for 626 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 = -409.762601167 -409.763494591 -409.763494591 Force two-norm initial, final = 0.397672 1.24616e-10 Force max component initial, final = 0.375834 1.03319e-10 Final line search alpha, max atom move = 1 1.03319e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42345 | 0.42345 | 0.42345 | 0.0 | 81.55 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 5.06 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 3.40 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.05111 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 1375753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375753 -409.80619 -409.80619 -193.31774 61.73035 -15.104245 -626.57932 -409.80619 0 1375800 -409.80785 -409.80785 38.058294 76.546643 -10.321178 47.949418 -409.80785 0 1375900 -409.80792 -409.80792 0.91452497 0.82104088 1.8544478 0.068086237 -409.80792 0 1376000 -409.80792 -409.80792 1.7965389 3.4730977 0.800124 1.1163951 -409.80792 0 1376100 -409.80792 -409.80792 0.96366463 0.13063049 0.90077639 1.859587 -409.80792 0 1376200 -409.80792 -409.80792 -0.10328386 -0.1376313 -0.088778514 -0.083441762 -409.80792 0 1376300 -409.80792 -409.80792 -0.0030428025 -0.0047987724 -0.0031151039 -0.0012145313 -409.80792 0 1376400 -409.80792 -409.80792 -1.8692037e-05 -7.0090621e-05 3.0198696e-06 1.099464e-05 -409.80792 0 1376500 -409.80792 -409.80792 -3.5471447e-07 -2.6294604e-07 -4.9546209e-07 -3.0573528e-07 -409.80792 0 1376568 -409.80792 -409.80792 8.3375282e-09 9.2041908e-09 6.7236836e-09 9.0847103e-09 -409.80792 0 Loop time of 0.625159 on 1 procs for 815 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 = -409.806188964 -409.807920991 -409.807920991 Force two-norm initial, final = 0.563687 1.4481e-11 Force max component initial, final = 0.537146 7.88849e-12 Final line search alpha, max atom move = 1 7.88849e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 82.43 Neigh | 0.027241 | 0.027241 | 0.027241 | 0.0 | 4.36 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.39 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.13 Other | | 0.06042 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1376568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376568 -409.86134 -409.86134 -254.24125 72.22533 -31.459763 -803.48933 -409.86134 0 1376600 -409.86396 -409.86396 5.7655843 -3.4779457 40.414423 -19.639724 -409.86396 0 1376700 -409.86413 -409.86413 0.9107004 3.2249158 -5.5613753 5.0685607 -409.86413 0 1376800 -409.86413 -409.86413 0.91279087 2.9484357 -0.72341286 0.51334975 -409.86413 0 1376900 -409.86413 -409.86413 0.16982291 -0.53623094 0.72881718 0.31688248 -409.86413 0 1377000 -409.86413 -409.86413 0.001726895 -0.00035404131 0.0028938949 0.0026408314 -409.86413 0 1377100 -409.86413 -409.86413 1.9749685e-05 2.2273044e-05 3.0438818e-05 6.5371944e-06 -409.86413 0 1377200 -409.86413 -409.86413 1.032835e-08 1.6913065e-07 -1.1702082e-07 -2.1124781e-08 -409.86413 0 1377272 -409.86413 -409.86413 -1.4968146e-09 -7.2696726e-09 -5.3923175e-09 8.1715462e-09 -409.86413 0 Loop time of 0.567736 on 1 procs for 704 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 = -409.861341496 -409.864131524 -409.864131524 Force two-norm initial, final = 0.720861 1.12915e-11 Force max component initial, final = 0.688677 7.00458e-12 Final line search alpha, max atom move = 1 7.00458e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46238 | 0.46238 | 0.46238 | 0.0 | 81.44 Neigh | 0.029579 | 0.029579 | 0.029579 | 0.0 | 5.21 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 3.43 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.12 Other | | 0.05551 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1377272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377272 -409.92854 -409.92854 -291.86667 102.71961 -39.446433 -938.8732 -409.92854 0 1377300 -409.93214 -409.93214 -1.9892164 -35.641022 4.7389367 24.934436 -409.93214 0 1377400 -409.93237 -409.93237 10.308405 11.896805 7.5713131 11.457098 -409.93237 0 1377500 -409.93237 -409.93237 0.080380145 -3.2147969 2.4883421 0.96759516 -409.93237 0 1377600 -409.93237 -409.93237 0.40245534 -0.25956051 0.80953005 0.65739649 -409.93237 0 1377700 -409.93237 -409.93237 0.33752323 0.38371384 0.12150978 0.50734606 -409.93237 0 1377800 -409.93237 -409.93237 0.018449094 0.016166708 0.017718555 0.02146202 -409.93237 0 1377845 -409.93237 -409.93237 -0.03085585 -0.037897684 -0.014018575 -0.04065129 -409.93237 0 Loop time of 0.445983 on 1 procs for 573 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 = -409.928537972 -409.932373098 -409.932373098 Force two-norm initial, final = 0.84362 5.09265e-05 Force max component initial, final = 0.804521 3.48387e-05 Final line search alpha, max atom move = 1 3.48387e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36249 | 0.36249 | 0.36249 | 0.0 | 81.28 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 5.65 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.04226 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1377845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377845 -410.00632 -410.00632 -301.8641 144.49819 -34.952017 -1015.1385 -410.00632 0 1377900 -410.01083 -410.01083 -12.384195 67.689679 -16.287853 -88.55441 -410.01083 0 1378000 -410.01094 -410.01094 -1.3304944 -1.0719529 -6.5123872 3.5928567 -410.01094 0 1378100 -410.01094 -410.01094 -1.2307682 -2.0294938 -1.5118927 -0.15091815 -410.01094 0 1378200 -410.01094 -410.01094 0.1147227 0.099856123 0.15758417 0.086727795 -410.01094 0 1378300 -410.01094 -410.01094 0.0015143896 -0.023696831 0.049267762 -0.021027762 -410.01094 0 1378400 -410.01094 -410.01094 -0.00022035995 -0.000275039 0.000251463 -0.00063750385 -410.01094 0 1378500 -410.01094 -410.01094 -2.2251134e-07 -1.1470574e-06 -1.9612359e-06 2.4407593e-06 -410.01094 0 1378600 -410.01094 -410.01094 2.1314361e-08 1.8371343e-08 2.5834146e-08 1.9737594e-08 -410.01094 0 1378700 -410.01094 -410.01094 7.9006794e-09 -5.9589184e-08 5.0471393e-08 3.281983e-08 -410.01094 0 1378750 -410.01094 -410.01094 2.4698993e-09 6.0868053e-09 7.2404964e-10 5.9884289e-10 -410.01094 0 Loop time of 0.6912 on 1 procs for 905 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 = -410.006323733 -410.010941179 -410.010941179 Force two-norm initial, final = 0.916561 9.63721e-12 Force max component initial, final = 0.869633 5.21193e-12 Final line search alpha, max atom move = 1 5.21193e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57354 | 0.57354 | 0.57354 | 0.0 | 82.98 Neigh | 0.025621 | 0.025621 | 0.025621 | 0.0 | 3.71 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 3.36 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.13 Other | | 0.06775 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1378750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378750 -410.09109 -410.09109 -294.25475 176.21029 -24.157483 -1034.8171 -410.09109 0 1378800 -410.09587 -410.09587 48.874434 34.984384 40.865319 70.7736 -410.09587 0 1378900 -410.0961 -410.0961 5.3050642 2.8292883 4.3305643 8.7553401 -410.0961 0 1379000 -410.0961 -410.0961 -2.9189551 -1.2260903 -4.7042811 -2.8264939 -410.0961 0 1379100 -410.0961 -410.0961 0.81810672 1.0091146 -1.5540266 2.9992322 -410.0961 0 1379200 -410.0961 -410.0961 -0.48406838 -0.53055769 -0.40222317 -0.51942429 -410.0961 0 1379300 -410.0961 -410.0961 0.00051359855 0.000494324 -0.00049348667 0.0015399583 -410.0961 0 1379400 -410.0961 -410.0961 4.357237e-06 -0.00015319273 7.3002139e-05 9.3262299e-05 -410.0961 0 1379500 -410.0961 -410.0961 1.7933157e-07 2.2752256e-07 1.6240418e-07 1.4806796e-07 -410.0961 0 1379584 -410.0961 -410.0961 4.1930192e-09 5.8886491e-09 4.906593e-09 1.7838156e-09 -410.0961 0 Loop time of 0.633799 on 1 procs for 834 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 = -410.091092918 -410.096103634 -410.096103634 Force two-norm initial, final = 0.939808 7.26959e-12 Force max component initial, final = 0.886243 5.0407e-12 Final line search alpha, max atom move = 1 5.0407e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 81.31 Neigh | 0.035527 | 0.035527 | 0.035527 | 0.0 | 5.61 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.45 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.06015 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1379584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379584 -410.17777 -410.17777 -283.95729 173.8513 -17.173355 -1008.5498 -410.17777 0 1379600 -410.18221 -410.18221 -62.250957 -49.826061 -24.170519 -112.75629 -410.18221 0 1379700 -410.18275 -410.18275 4.501949 1.6164408 1.9228225 9.9665838 -410.18275 0 1379800 -410.18275 -410.18275 0.58777974 -0.10749978 1.0435994 0.82723956 -410.18275 0 1379900 -410.18275 -410.18275 0.41093597 0.23960047 -0.011219468 1.0044269 -410.18275 0 1380000 -410.18275 -410.18275 -0.5242774 -0.38457178 -0.97946448 -0.20879593 -410.18275 0 1380100 -410.18275 -410.18275 -0.0098558317 -0.018491932 -0.0084673689 -0.0026081946 -410.18275 0 1380200 -410.18275 -410.18275 -5.0368738e-05 -0.00010563866 -4.3670808e-05 -1.7967513e-06 -410.18275 0 1380300 -410.18275 -410.18275 -5.4256816e-07 -5.2251621e-06 1.206234e-06 2.3912236e-06 -410.18275 0 1380400 -410.18275 -410.18275 -1.7085003e-08 -2.5600541e-08 -1.0558833e-08 -1.5095636e-08 -410.18275 0 1380437 -410.18275 -410.18275 3.0902873e-09 -1.2945021e-08 2.0080363e-09 2.0207847e-08 -410.18275 0 Loop time of 0.657349 on 1 procs for 853 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 = -410.177771001 -410.182747455 -410.182747455 Force two-norm initial, final = 0.918148 2.18933e-11 Force max component initial, final = 0.863518 1.73058e-11 Final line search alpha, max atom move = 1 1.73058e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54556 | 0.54556 | 0.54556 | 0.0 | 82.99 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 3.70 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.35 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06447 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1380437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380437 -410.26047 -410.26047 -276.292 128.60436 -18.999884 -938.48048 -410.26047 0 1380500 -410.26489 -410.26489 -29.20351 7.7915922 -55.616067 -39.786056 -410.26489 0 1380600 -410.26493 -410.26493 1.8555671 3.9602471 1.5512836 0.055170459 -410.26493 0 1380700 -410.26493 -410.26493 1.1071114 2.1610444 -0.59464572 1.7549354 -410.26493 0 1380800 -410.26493 -410.26493 -0.098610603 0.24404383 -0.54073496 0.00085931622 -410.26493 0 1380900 -410.26493 -410.26493 0.0033886838 0.028553401 -0.030408617 0.012021268 -410.26493 0 1381000 -410.26493 -410.26493 0.0048167499 0.0040530763 0.0022777506 0.0081194229 -410.26493 0 1381100 -410.26493 -410.26493 0.00026238378 0.0030058331 -0.0016834569 -0.00053522488 -410.26493 0 1381200 -410.26493 -410.26493 2.4812418e-08 -8.374245e-07 -9.5810983e-07 1.8699716e-06 -410.26493 0 1381285 -410.26493 -410.26493 1.0936543e-08 2.8349298e-08 -8.2721739e-09 1.2732506e-08 -410.26493 0 Loop time of 0.643688 on 1 procs for 848 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 = -410.26047381 -410.264931574 -410.264931574 Force two-norm initial, final = 0.85151 2.81224e-11 Force max component initial, final = 0.803324 2.42552e-11 Final line search alpha, max atom move = 1 2.42552e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53863 | 0.53863 | 0.53863 | 0.0 | 83.68 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 3.41 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 3.28 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.06111 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1381285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381285 -410.33269 -410.33269 -258.69548 54.913216 -20.834788 -810.16486 -410.33269 0 1381300 -410.33561 -410.33561 -78.174485 -19.421348 -186.09037 -29.011738 -410.33561 0 1381400 -410.33607 -410.33607 24.718435 35.293847 -1.3519421 40.213399 -410.33607 0 1381500 -410.33607 -410.33607 -0.085919841 0.84935803 1.4425177 -2.5496352 -410.33607 0 1381600 -410.33607 -410.33607 0.0013782756 0.0025334659 0.00041159925 0.0011897615 -410.33607 0 1381700 -410.33607 -410.33607 6.3144905e-06 5.8353196e-06 9.4331781e-05 -8.1223629e-05 -410.33607 0 1381800 -410.33607 -410.33607 -4.8213708e-09 -8.3678127e-09 -4.4871235e-09 -1.6091763e-09 -410.33607 0 1381819 -410.33607 -410.33607 1.406916e-08 -2.1189628e-08 -1.1383926e-08 7.4781035e-08 -410.33607 0 Loop time of 0.459679 on 1 procs for 534 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 = -410.332689554 -410.33607306 -410.33607306 Force two-norm initial, final = 0.73102 6.8439e-11 Force max component initial, final = 0.693324 6.40076e-11 Final line search alpha, max atom move = 1 6.40076e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.362 | 0.362 | 0.362 | 0.0 | 78.75 Neigh | 0.035904 | 0.035904 | 0.035904 | 0.0 | 7.81 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.54 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04482 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 73 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 : 1381819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381819 -410.38738 -410.38738 -213.60633 -26.447056 -8.5502553 -605.82168 -410.38738 0 1381900 -410.38927 -410.38927 14.453629 -22.273056 49.919791 15.714151 -410.38927 0 1382000 -410.38929 -410.38929 0.93283744 1.1457459 0.6100965 1.0426699 -410.38929 0 1382100 -410.38929 -410.38929 0.59422911 0.61834291 0.62041255 0.54393187 -410.38929 0 1382200 -410.38929 -410.38929 0.00033959826 -0.002106263 0.00030222064 0.0028228372 -410.38929 0 1382300 -410.38929 -410.38929 -4.5977855e-08 4.642285e-07 4.3739433e-07 -1.0395564e-06 -410.38929 0 1382355 -410.38929 -410.38929 9.2059493e-09 8.890257e-09 1.6056611e-08 2.6709795e-09 -410.38929 0 Loop time of 0.39299 on 1 procs for 536 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 = -410.387384187 -410.38929494 -410.38929494 Force two-norm initial, final = 0.546226 2.51707e-11 Force max component initial, final = 0.518339 1.37353e-11 Final line search alpha, max atom move = 1 1.37353e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31589 | 0.31589 | 0.31589 | 0.0 | 80.38 Neigh | 0.023828 | 0.023828 | 0.023828 | 0.0 | 6.06 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 4.08 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.12 Other | | 0.0367 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1382355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382355 -410.41825 -410.41825 -137.17738 -104.30498 22.572972 -329.80014 -410.41825 0 1382400 -410.41883 -410.41883 1.0856397 1.3345468 2.6064047 -0.68403229 -410.41883 0 1382500 -410.41885 -410.41885 5.009011 7.7174481 3.0713958 4.2381891 -410.41885 0 1382600 -410.41885 -410.41885 -0.0037446536 0.26228896 -0.080601263 -0.19292166 -410.41885 0 1382700 -410.41885 -410.41885 -0.0020345707 -0.0020876543 -0.0019670686 -0.0020489892 -410.41885 0 1382800 -410.41885 -410.41885 -5.9792984e-06 -4.4727868e-06 -7.1311742e-06 -6.3339343e-06 -410.41885 0 1382900 -410.41885 -410.41885 -1.0727343e-07 -7.2739925e-08 -1.9903633e-08 -2.2917672e-07 -410.41885 0 1382925 -410.41885 -410.41885 1.2545335e-08 1.6232898e-08 7.8286212e-09 1.3574487e-08 -410.41885 0 Loop time of 0.416905 on 1 procs for 570 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 = -410.418254963 -410.418848158 -410.418848158 Force two-norm initial, final = 0.31166 2.45647e-11 Force max component initial, final = 0.282127 1.3885e-11 Final line search alpha, max atom move = 1 1.3885e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34897 | 0.34897 | 0.34897 | 0.0 | 83.70 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.99 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 3.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04086 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1382925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382925 -410.42214 -410.42214 -42.231103 -173.56979 66.675007 -19.79853 -410.42214 0 1383000 -410.42219 -410.42219 0.43362161 0.90911293 -0.17866066 0.57041256 -410.42219 0 1383100 -410.42219 -410.42219 -1.4746644 -1.29186 -1.9586986 -1.1734346 -410.42219 0 1383200 -410.42219 -410.42219 -0.30845785 -0.17880795 -0.35335766 -0.39320795 -410.42219 0 1383300 -410.42219 -410.42219 -0.16580405 -0.019119621 -0.15546378 -0.32282876 -410.42219 0 1383400 -410.42219 -410.42219 -0.010205979 -0.0050375835 -0.0092182965 -0.016362058 -410.42219 0 1383435 -410.42219 -410.42219 0.00015829118 0.00083932915 -0.00040408226 3.9626646e-05 -410.42219 0 Loop time of 0.407614 on 1 procs for 510 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 = -410.422143777 -410.422194397 -410.422194397 Force two-norm initial, final = 0.161933 1.96828e-06 Force max component initial, final = 0.148464 7.17989e-07 Final line search alpha, max atom move = 1 7.17989e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3462 | 0.3462 | 0.3462 | 0.0 | 84.93 Neigh | 0.0034785 | 0.0034785 | 0.0034785 | 0.0 | 0.85 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 3.41 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.14 Other | | 0.04338 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1383435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383435 -410.40064 -410.40064 48.789581 -231.26451 112.25915 265.3741 -410.40064 0 1383500 -410.40105 -410.40105 -1.1983768 -0.40486971 -1.6935857 -1.4966751 -410.40105 0 1383600 -410.40105 -410.40105 -0.41263246 -1.4170488 0.19151778 -0.012366357 -410.40105 0 1383700 -410.40105 -410.40105 -0.16767289 -0.34111385 0.03098313 -0.19288794 -410.40105 0 1383702 -410.40105 -410.40105 -0.052505557 -0.019308159 -0.18426609 0.046057575 -410.40105 0 Loop time of 0.191807 on 1 procs for 267 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 = -410.400642347 -410.401048358 -410.401048358 Force two-norm initial, final = 0.325972 0.000195464 Force max component initial, final = 0.226982 0.000157598 Final line search alpha, max atom move = 1 0.000157598 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16083 | 0.16083 | 0.16083 | 0.0 | 83.85 Neigh | 0.0056808 | 0.0056808 | 0.0056808 | 0.0 | 2.96 Comm | 0.0064447 | 0.0064447 | 0.0064447 | 0.0 | 3.36 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.12 Other | | 0.01856 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1383702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383702 -410.35927 -410.35927 117.32995 -275.06039 147.95234 479.0979 -410.35927 0 1383800 -410.36048 -410.36048 8.6046324 -4.0833059 19.217817 10.679386 -410.36048 0 1383900 -410.36048 -410.36048 -0.00073766473 -0.019752482 0.11711921 -0.099579722 -410.36048 0 1383968 -410.36048 -410.36048 -0.0050717439 -0.010627529 -0.011814759 0.0072270569 -410.36048 0 Loop time of 0.339458 on 1 procs for 266 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 = -410.359271689 -410.360479383 -410.360479383 Force two-norm initial, final = 0.509771 2.24906e-05 Force max component initial, final = 0.409802 1.01056e-05 Final line search alpha, max atom move = 1 1.01056e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23749 | 0.23749 | 0.23749 | 0.0 | 69.96 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 12.03 Comm | 0.0081182 | 0.0081182 | 0.0081182 | 0.0 | 2.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.07 Other | | 0.05272 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1383968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383968 -410.30515 -410.30515 160.72922 -298.61308 168.21311 612.58764 -410.30515 0 1384000 -410.30698 -410.30698 -14.924273 12.735388 -26.949214 -30.558993 -410.30698 0 1384100 -410.30708 -410.30708 -0.85311281 -0.93963139 -1.5604027 -0.059304317 -410.30708 0 1384200 -410.30708 -410.30708 -1.7532805 0.36814526 -1.7888657 -3.839121 -410.30708 0 1384300 -410.30708 -410.30708 -0.038293486 -0.0034431297 -0.10655915 -0.0048781729 -410.30708 0 1384400 -410.30708 -410.30708 -0.029947373 -0.011372745 -0.04292622 -0.035543154 -410.30708 0 1384500 -410.30708 -410.30708 -3.8139847e-05 -0.00055037433 0.00016269489 0.00027325989 -410.30708 0 1384600 -410.30708 -410.30708 -1.6385155e-06 -1.6928673e-06 -1.7488619e-06 -1.4738172e-06 -410.30708 0 1384700 -410.30708 -410.30708 -2.2514484e-08 -5.9150841e-08 4.8485133e-08 -5.6877743e-08 -410.30708 0 1384772 -410.30708 -410.30708 5.8596481e-09 -3.514848e-09 7.4212252e-09 1.3672567e-08 -410.30708 0 Loop time of 0.601727 on 1 procs for 804 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 = -410.305152253 -410.307075611 -410.307075611 Force two-norm initial, final = 0.628283 1.42212e-11 Force max component initial, final = 0.52403 1.16941e-11 Final line search alpha, max atom move = 1 1.16941e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50805 | 0.50805 | 0.50805 | 0.0 | 84.43 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 2.21 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 3.33 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.05945 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1384772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384772 -410.35572 -410.35572 -169.38127 -25.561598 50.95408 -533.5363 -410.35572 0 1384800 -410.35712 -410.35712 9.3736397 5.515107 8.4192435 14.186569 -410.35712 0 1384900 -410.35721 -410.35721 -0.52469703 1.4465457 -1.1235233 -1.8971135 -410.35721 0 1385000 -410.35721 -410.35721 -0.24146672 -0.90281547 1.9004854 -1.7220701 -410.35721 0 1385100 -410.35721 -410.35721 0.14180178 -0.064427773 0.39487259 0.094960533 -410.35721 0 1385200 -410.35721 -410.35721 -0.0018669611 -0.00098672137 0.00071313222 -0.0053272941 -410.35721 0 1385215 -410.35721 -410.35721 0.00091463994 0.00063973224 -0.0029749386 0.0050791262 -410.35721 0 Loop time of 0.373163 on 1 procs for 443 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 = -410.355724236 -410.357212823 -410.357212823 Force two-norm initial, final = 0.485117 5.4473e-06 Force max component initial, final = 0.456461 4.34588e-06 Final line search alpha, max atom move = 1 4.34588e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29704 | 0.29704 | 0.29704 | 0.0 | 79.60 Neigh | 0.026753 | 0.026753 | 0.026753 | 0.0 | 7.17 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 3.47 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.11 Other | | 0.03588 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1385215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385215 -410.30036 -410.30036 172.63426 -310.17804 208.76499 619.31583 -410.30036 0 1385300 -410.30229 -410.30229 3.3148364 -26.403614 28.883772 7.4643509 -410.30229 0 1385400 -410.30231 -410.30231 -0.27183923 -0.69604309 1.3686707 -1.4881453 -410.30231 0 1385500 -410.30231 -410.30231 -0.28779859 0.85529676 -0.39456952 -1.324123 -410.30231 0 1385595 -410.30231 -410.30231 0.058904494 0.023164457 0.03367127 0.11987776 -410.30231 0 Loop time of 0.301397 on 1 procs for 380 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 = -410.300359839 -410.302307001 -410.302307001 Force two-norm initial, final = 0.646349 0.000169078 Force max component initial, final = 0.529779 0.000102531 Final line search alpha, max atom move = 1 0.000102531 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23687 | 0.23687 | 0.23687 | 0.0 | 78.59 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 8.55 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 3.50 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.12 Other | | 0.0278 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 58 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 : 1385595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385595 -410.24363 -410.24363 192.92455 -269.60795 196.55244 651.82917 -410.24363 0 1385600 -410.24514 -410.24514 -196.43375 -103.11136 -183.11459 -303.07529 -410.24514 0 1385700 -410.24568 -410.24568 0.073075957 -0.61511973 -0.58768168 1.4220293 -410.24568 0 1385800 -410.24568 -410.24568 0.27993107 0.24669055 0.2622612 0.33084146 -410.24568 0 1385900 -410.24568 -410.24568 -0.04676021 -0.085196078 -0.0083256838 -0.046758869 -410.24568 0 1386000 -410.24568 -410.24568 3.240826e-06 -1.1309213e-05 -3.3887116e-06 2.4420402e-05 -410.24568 0 1386100 -410.24568 -410.24568 2.456972e-08 2.1868961e-08 3.6137282e-08 1.5702917e-08 -410.24568 0 1386191 -410.24568 -410.24568 -3.1761394e-09 -1.1818948e-08 -4.4837302e-09 6.77426e-09 -410.24568 0 Loop time of 0.444176 on 1 procs for 596 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 = -410.243634571 -410.245682856 -410.245682856 Force two-norm initial, final = 0.65512 1.29887e-11 Force max component initial, final = 0.557662 1.01153e-11 Final line search alpha, max atom move = 1 1.01153e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37101 | 0.37101 | 0.37101 | 0.0 | 83.53 Neigh | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.26 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.32 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.04329 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 39 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 : 1386191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386191 -410.19082 -410.19082 209.42783 -186.50605 175.48155 639.30799 -410.19082 0 1386200 -410.19228 -410.19228 -179.08236 -432.15469 7.4065013 -112.4989 -410.19228 0 1386300 -410.19267 -410.19267 7.0602425 11.884325 1.5539604 7.7424421 -410.19267 0 1386400 -410.19267 -410.19267 1.440083 -0.22938571 1.6059972 2.9436375 -410.19267 0 1386500 -410.19267 -410.19267 0.81993363 1.3607359 -0.16688501 1.2659501 -410.19267 0 1386600 -410.19268 -410.19268 -0.36278848 -0.19253708 -0.54805945 -0.34776891 -410.19268 0 1386700 -410.19268 -410.19268 -5.3910056e-05 0.004566628 -0.00099156669 -0.0037367915 -410.19268 0 1386767 -410.19268 -410.19268 -7.8006506e-06 -2.6648391e-06 -5.7468697e-06 -1.4990243e-05 -410.19268 0 Loop time of 0.447445 on 1 procs for 576 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 = -410.190815653 -410.192675343 -410.192675343 Force two-norm initial, final = 0.616566 7.98729e-08 Force max component initial, final = 0.547028 1.75115e-08 Final line search alpha, max atom move = 1 1.75115e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37184 | 0.37184 | 0.37184 | 0.0 | 83.10 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.66 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 3.33 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04368 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 41 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 : 1386767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386767 -410.14579 -410.14579 215.07748 -84.922939 147.71396 582.44143 -410.14579 0 1386800 -410.14719 -410.14719 -9.690667 -9.9924434 -14.635803 -4.4437543 -410.14719 0 1386900 -410.14725 -410.14725 1.268989 5.4291271 2.2037272 -3.8258873 -410.14725 0 1387000 -410.14725 -410.14725 0.070868708 0.093304071 -0.054888642 0.1741907 -410.14725 0 1387100 -410.14725 -410.14725 0.009244797 0.0096359397 0.012050191 0.0060482603 -410.14725 0 1387200 -410.14725 -410.14725 3.1663398e-05 2.6987282e-05 3.0425551e-05 3.7577361e-05 -410.14725 0 1387300 -410.14725 -410.14725 2.775421e-07 4.7851103e-07 5.9681028e-08 2.9443426e-07 -410.14725 0 1387320 -410.14725 -410.14725 5.4647253e-09 1.3203974e-08 4.2839735e-09 -1.0937714e-09 -410.14725 0 Loop time of 0.434788 on 1 procs for 553 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 = -410.145792275 -410.147254008 -410.147254008 Force two-norm initial, final = 0.543097 1.64527e-11 Force max component initial, final = 0.49845 1.13028e-11 Final line search alpha, max atom move = 1 1.13028e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35588 | 0.35588 | 0.35588 | 0.0 | 81.85 Neigh | 0.022563 | 0.022563 | 0.022563 | 0.0 | 5.19 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.37 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04107 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 53 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 : 1387320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387320 -410.11104 -410.11104 198.95498 -1.8938496 114.83839 483.9204 -410.11104 0 1387400 -410.11199 -410.11199 -5.414052 -7.9546255 -9.2133987 0.92586833 -410.11199 0 1387500 -410.112 -410.112 -0.38529519 0.86306706 -0.91981123 -1.0991414 -410.112 0 1387600 -410.112 -410.112 -0.21994437 0.29885361 -0.54844297 -0.41024375 -410.112 0 1387700 -410.112 -410.112 -0.0050544116 -0.0080423723 -0.0085980113 0.0014771487 -410.112 0 1387800 -410.112 -410.112 -4.9009113e-06 -8.3025758e-06 -5.029359e-06 -1.3707992e-06 -410.112 0 1387900 -410.112 -410.112 -4.0447579e-07 -4.7982265e-07 -4.0379447e-07 -3.2981025e-07 -410.112 0 1387941 -410.112 -410.112 1.2912377e-08 1.8524874e-08 1.4516715e-08 5.6955429e-09 -410.112 0 Loop time of 0.473819 on 1 procs for 621 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 = -410.111039522 -410.111998194 -410.111998194 Force two-norm initial, final = 0.444068 3.06696e-11 Force max component initial, final = 0.414205 1.5859e-11 Final line search alpha, max atom move = 1 1.5859e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39212 | 0.39212 | 0.39212 | 0.0 | 82.76 Neigh | 0.020014 | 0.020014 | 0.020014 | 0.0 | 4.22 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 3.37 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04502 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1387941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387941 -410.08781 -410.08781 154.49503 33.129541 77.425904 352.92966 -410.08781 0 1388000 -410.08827 -410.08827 10.97886 -19.924304 19.916711 32.944173 -410.08827 0 1388100 -410.08828 -410.08828 -0.51665208 0.35548774 0.25043662 -2.1558806 -410.08828 0 1388200 -410.08828 -410.08828 -0.17325461 -0.39242869 -0.11603816 -0.011296973 -410.08828 0 1388300 -410.08828 -410.08828 -0.01323881 0.061179349 -0.077183769 -0.023712011 -410.08828 0 1388400 -410.08828 -410.08828 -0.0037737534 -0.0040532567 0.00026285728 -0.0075308609 -410.08828 0 1388500 -410.08828 -410.08828 -2.8731921e-05 4.1634918e-05 -0.00019198561 6.4154932e-05 -410.08828 0 1388600 -410.08828 -410.08828 -7.1861331e-07 -1.4480248e-06 -1.5234076e-06 8.1559253e-07 -410.08828 0 1388700 -410.08828 -410.08828 -2.6624053e-08 -2.3788351e-08 -2.9260883e-08 -2.6822925e-08 -410.08828 0 1388793 -410.08828 -410.08828 -2.0036418e-09 -7.8221705e-09 3.3446421e-09 -1.5333969e-09 -410.08828 0 Loop time of 0.661759 on 1 procs for 852 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 = -410.087810441 -410.088283577 -410.088283577 Force two-norm initial, final = 0.3223 8.5582e-12 Force max component initial, final = 0.302132 6.6971e-12 Final line search alpha, max atom move = 1 6.6971e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55631 | 0.55631 | 0.55631 | 0.0 | 84.07 Neigh | 0.017405 | 0.017405 | 0.017405 | 0.0 | 2.63 Comm | 0.022066 | 0.022066 | 0.022066 | 0.0 | 3.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.13 Other | | 0.06493 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1388793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388793 -410.07652 -410.07652 90.887349 30.495441 37.541305 204.6253 -410.07652 0 1388800 -410.07661 -410.07661 -31.169532 -20.668705 49.887595 -122.72749 -410.07661 0 1388900 -410.07665 -410.07665 -0.17070181 0.3611297 -0.3632556 -0.50997954 -410.07665 0 1389000 -410.07665 -410.07665 -0.23067036 -0.3377856 -0.28026746 -0.073958017 -410.07665 0 1389100 -410.07665 -410.07665 -0.15376127 0.1777647 -0.45434059 -0.18470792 -410.07665 0 1389200 -410.07665 -410.07665 0.0086565756 0.022323218 0.018915709 -0.0152692 -410.07665 0 1389300 -410.07665 -410.07665 0.0001373867 0.0001893546 0.00011367617 0.00010912934 -410.07665 0 1389337 -410.07665 -410.07665 -1.5095461e-06 8.7006554e-08 2.5663069e-06 -7.1819519e-06 -410.07665 0 Loop time of 0.437886 on 1 procs for 544 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 = -410.076517998 -410.076651385 -410.076651385 Force two-norm initial, final = 0.184878 1.52567e-08 Force max component initial, final = 0.175195 6.14894e-09 Final line search alpha, max atom move = 1 6.14894e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36678 | 0.36678 | 0.36678 | 0.0 | 83.76 Neigh | 0.012198 | 0.012198 | 0.012198 | 0.0 | 2.79 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.32 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.12 Other | | 0.04369 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1389337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389337 -410.07713 -410.07713 23.126519 19.411485 -1.4003289 51.368402 -410.07713 0 1389400 -410.07714 -410.07714 -0.79274666 -0.52855116 -0.76419587 -1.085493 -410.07714 0 1389500 -410.07714 -410.07714 -0.31249846 -0.40647408 -0.041928301 -0.48909301 -410.07714 0 1389600 -410.07714 -410.07714 -0.15295551 -0.27333813 0.18107156 -0.36659996 -410.07714 0 1389700 -410.07714 -410.07714 0.055242529 0.088885202 0.11491612 -0.038073731 -410.07714 0 1389800 -410.07714 -410.07714 -0.0010555053 -0.0014169562 -0.002972002 0.0012224423 -410.07714 0 1389900 -410.07714 -410.07714 -8.1442086e-06 -1.1285912e-05 6.0555834e-07 -1.3752272e-05 -410.07714 0 1390000 -410.07714 -410.07714 -1.2590452e-07 -3.1307704e-07 -1.5310068e-07 8.8464158e-08 -410.07714 0 1390010 -410.07714 -410.07714 2.6733309e-08 2.2124514e-07 2.9956596e-08 -1.7100181e-07 -410.07714 0 Loop time of 0.507605 on 1 procs for 673 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 = -410.07712583 -410.077140195 -410.077140195 Force two-norm initial, final = 0.049497 2.60867e-10 Force max component initial, final = 0.0439833 1.89439e-10 Final line search alpha, max atom move = 1 1.89439e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 86.17 Neigh | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.43 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05106 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1390010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390010 -410.08935 -410.08935 -46.616624 3.3249655 -38.868107 -104.30673 -410.08935 0 1390100 -410.08948 -410.08948 -1.3445403 -0.28053489 -1.4154233 -2.3376626 -410.08948 0 1390200 -410.08948 -410.08948 -0.63619314 -0.85015636 0.24158901 -1.3000121 -410.08948 0 1390300 -410.08948 -410.08948 -0.39317356 -0.35588977 -0.20228377 -0.62134713 -410.08948 0 1390400 -410.08948 -410.08948 0.4010312 1.2662265 0.54550425 -0.60863715 -410.08948 0 1390500 -410.08948 -410.08948 -0.00015688223 0.0017700627 -0.00027573657 -0.0019649728 -410.08948 0 1390600 -410.08948 -410.08948 -1.7181169e-05 -3.5890088e-05 6.8043536e-05 -8.3696956e-05 -410.08948 0 1390700 -410.08948 -410.08948 -8.4643422e-07 5.8750493e-06 -3.8251901e-06 -4.5891618e-06 -410.08948 0 1390800 -410.08948 -410.08948 3.0586997e-09 8.4919073e-09 1.1022342e-09 -4.1804232e-10 -410.08948 0 1390830 -410.08948 -410.08948 1.7382873e-09 1.1687858e-09 -4.2066402e-09 8.2527163e-09 -410.08948 0 Loop time of 0.620745 on 1 procs for 820 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 = -410.089345057 -410.089477096 -410.089477096 Force two-norm initial, final = 0.108968 1.04555e-11 Force max component initial, final = 0.0893123 7.06631e-12 Final line search alpha, max atom move = 1 7.06631e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53442 | 0.53442 | 0.53442 | 0.0 | 86.09 Neigh | 0.0036983 | 0.0036983 | 0.0036983 | 0.0 | 0.60 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.17 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.06204 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1390830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390830 -410.11268 -410.11268 -109.49004 1.5730665 -73.703957 -256.33924 -410.11268 0 1390900 -410.11314 -410.11314 -3.5642829 -5.0207454 -11.497076 5.8249729 -410.11314 0 1391000 -410.11314 -410.11314 -0.23145429 -1.7544533 1.2149634 -0.154873 -410.11314 0 1391100 -410.11315 -410.11315 1.738635 3.0939554 1.0818749 1.0400746 -410.11315 0 1391200 -410.11315 -410.11315 -0.16259996 0.91698369 0.006362611 -1.4111462 -410.11315 0 1391300 -410.11315 -410.11315 0.0062886963 0.0056599733 0.0077128135 0.005493302 -410.11315 0 1391400 -410.11315 -410.11315 0.00010331346 -4.9843511e-05 0.00077995436 -0.00042017046 -410.11315 0 1391500 -410.11315 -410.11315 0.00019220094 0.0010480156 -0.0010775034 0.00060609061 -410.11315 0 1391600 -410.11315 -410.11315 -9.2358769e-07 -3.45121e-06 2.2751441e-06 -1.5946971e-06 -410.11315 0 1391607 -410.11315 -410.11315 1.4416993e-07 7.4962932e-08 7.4245595e-08 2.8330125e-07 -410.11315 0 Loop time of 0.603068 on 1 procs for 777 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 = -410.11267972 -410.113145709 -410.113145709 Force two-norm initial, final = 0.246597 2.6282e-10 Force max component initial, final = 0.21948 2.42567e-10 Final line search alpha, max atom move = 1 2.42567e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50821 | 0.50821 | 0.50821 | 0.0 | 84.27 Neigh | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.68 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.28 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.05808 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1391607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391607 -410.14637 -410.14637 -150.70861 43.368124 -103.935 -391.55894 -410.14637 0 1391700 -410.14729 -410.14729 23.300253 46.261171 31.617038 -7.9774506 -410.14729 0 1391800 -410.1473 -410.1473 -1.387112 0.28281254 -2.4993803 -1.9447683 -410.1473 0 1391900 -410.1473 -410.1473 -0.96459975 -0.6176298 -0.43817094 -1.8379985 -410.1473 0 1392000 -410.1473 -410.1473 -0.076754533 0.0047589977 -0.027681762 -0.20734083 -410.1473 0 1392094 -410.1473 -410.1473 -0.0039884428 -0.003662983 -0.0034797921 -0.0048225532 -410.1473 0 Loop time of 0.408051 on 1 procs for 487 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 = -410.146368382 -410.147302049 -410.147302049 Force two-norm initial, final = 0.371205 5.98441e-06 Force max component initial, final = 0.335226 4.12887e-06 Final line search alpha, max atom move = 1 4.12887e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32513 | 0.32513 | 0.32513 | 0.0 | 79.68 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 7.39 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03829 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1392094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392094 -410.18905 -410.18905 -171.08417 116.48471 -130.22145 -499.51577 -410.18905 0 1392100 -410.19009 -410.19009 123.97408 97.048616 196.69321 78.180421 -410.19009 0 1392200 -410.19045 -410.19045 6.0302419 16.421648 1.4397176 0.22935994 -410.19045 0 1392300 -410.19048 -410.19048 -1.8049494 -3.8600291 0.31508032 -1.8698995 -410.19048 0 1392400 -410.19048 -410.19048 -0.41814562 -1.7437652 -0.51252971 1.001858 -410.19048 0 1392500 -410.19048 -410.19048 0.00031553803 0.006897945 -0.0050693126 -0.00088201828 -410.19048 0 1392600 -410.19048 -410.19048 9.7753867e-06 2.5599296e-05 -1.6609752e-05 2.0336615e-05 -410.19048 0 1392700 -410.19048 -410.19048 1.0004289e-08 9.4960672e-08 1.6614492e-08 -8.1562298e-08 -410.19048 0 1392734 -410.19048 -410.19048 1.1739795e-08 9.0364871e-09 1.5821394e-08 1.0361504e-08 -410.19048 0 Loop time of 0.534242 on 1 procs for 640 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 = -410.189052138 -410.190477309 -410.190477309 Force two-norm initial, final = 0.478035 2.09416e-11 Force max component initial, final = 0.427595 1.35418e-11 Final line search alpha, max atom move = 1 1.35418e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42465 | 0.42465 | 0.42465 | 0.0 | 79.49 Neigh | 0.040421 | 0.040421 | 0.040421 | 0.0 | 7.57 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 3.45 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Other | | 0.04991 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1392734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392734 -410.23841 -410.23841 -178.5792 189.94992 -153.28563 -572.40189 -410.23841 0 1392800 -410.24018 -410.24018 14.79128 17.632259 19.282636 7.4589439 -410.24018 0 1392900 -410.24023 -410.24023 1.121705 0.62605244 0.015575857 2.7234868 -410.24023 0 1393000 -410.24023 -410.24023 0.84240078 1.4869376 0.88789121 0.15237348 -410.24023 0 1393100 -410.24023 -410.24023 0.082160456 0.24094551 0.1769404 -0.17140455 -410.24023 0 1393200 -410.24023 -410.24023 -0.021641305 -0.0058896913 -0.026852559 -0.032181664 -410.24023 0 1393300 -410.24023 -410.24023 1.5712885e-05 2.0584123e-05 1.4615356e-05 1.1939177e-05 -410.24023 0 1393400 -410.24023 -410.24023 -6.656513e-06 -8.9369497e-06 -4.8255725e-06 -6.2070169e-06 -410.24023 0 1393500 -410.24023 -410.24023 -5.4640911e-08 -3.898575e-08 -8.7890484e-08 -3.7046499e-08 -410.24023 0 1393548 -410.24023 -410.24023 -1.235809e-08 -1.8645234e-09 -2.4338758e-08 -1.0870989e-08 -410.24023 0 Loop time of 0.80912 on 1 procs for 814 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.238406438 -410.240229372 -410.240229372 Force two-norm initial, final = 0.558763 2.57272e-11 Force max component initial, final = 0.489913 2.08292e-11 Final line search alpha, max atom move = 1 2.08292e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68672 | 0.68672 | 0.68672 | 0.0 | 84.87 Neigh | 0.033943 | 0.033943 | 0.033943 | 0.0 | 4.20 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.10 Other | | 0.06498 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1393548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393548 -410.29081 -410.29081 -178.65827 239.33048 -172.94453 -602.36077 -410.29081 0 1393600 -410.29275 -410.29275 0.99190549 11.636109 -12.688883 4.0284903 -410.29275 0 1393700 -410.29281 -410.29281 0.94990324 0.92091058 0.27930353 1.6494956 -410.29281 0 1393800 -410.29281 -410.29281 1.7428937 2.8190856 0.31411868 2.0954769 -410.29281 0 1393900 -410.29281 -410.29281 0.00093647403 0.005043205 0.0043392723 -0.0065730551 -410.29281 0 1394000 -410.29281 -410.29281 0.00021758497 0.00050000379 -0.00012158995 0.00027434105 -410.29281 0 1394093 -410.29281 -410.29281 3.2168722e-07 5.7549903e-07 -3.2969484e-07 7.1925746e-07 -410.29281 0 Loop time of 0.479673 on 1 procs for 545 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 = -410.290811154 -410.292806473 -410.292806473 Force two-norm initial, final = 0.599762 8.52816e-10 Force max component initial, final = 0.515472 6.15595e-10 Final line search alpha, max atom move = 1 6.15595e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 81.15 Neigh | 0.026556 | 0.026556 | 0.026556 | 0.0 | 5.54 Comm | 0.016506 | 0.016506 | 0.016506 | 0.0 | 3.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04665 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1394093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394093 -410.34113 -410.34113 -165.41224 263.98764 -186.41462 -573.80975 -410.34113 0 1394100 -410.3424 -410.3424 -15.634244 -13.89647 -22.582709 -10.423554 -410.3424 0 1394200 -410.34292 -410.34292 -22.238864 -12.820403 -3.6397465 -50.256442 -410.34292 0 1394300 -410.34293 -410.34293 0.20868171 0.5153715 -2.0343362 2.1450099 -410.34293 0 1394400 -410.34293 -410.34293 0.019560668 -0.012797214 -0.0042858185 0.075765038 -410.34293 0 1394500 -410.34293 -410.34293 0.00059835108 0.0029023507 0.0017549813 -0.0028622788 -410.34293 0 1394600 -410.34293 -410.34293 -5.2865366e-08 -2.7465964e-06 2.475895e-07 2.3404108e-06 -410.34293 0 1394700 -410.34293 -410.34293 3.8505594e-09 5.4580018e-10 2.1532547e-08 -1.0526669e-08 -410.34293 0 1394718 -410.34293 -410.34293 2.82703e-08 3.3848501e-08 2.8461722e-08 2.2500677e-08 -410.34293 0 Loop time of 0.566591 on 1 procs for 625 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 = -410.341128673 -410.342927752 -410.342927752 Force two-norm initial, final = 0.586401 4.52561e-11 Force max component initial, final = 0.49096 2.89492e-11 Final line search alpha, max atom move = 1 2.89492e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46313 | 0.46313 | 0.46313 | 0.0 | 81.74 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 4.60 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 3.40 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.13 Other | | 0.05727 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1394718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394718 -410.38275 -410.38275 -127.57866 271.52281 -187.61645 -466.64234 -410.38275 0 1394800 -410.38393 -410.38393 -22.403883 -22.212239 -34.217588 -10.781821 -410.38393 0 1394900 -410.38394 -410.38394 -0.21722443 -1.5400138 3.5692415 -2.680901 -410.38394 0 1395000 -410.38394 -410.38394 -0.025704566 -0.038884453 -0.015006336 -0.023222909 -410.38394 0 1395100 -410.38394 -410.38394 6.2643077e-05 -0.0018298558 0.0026872512 -0.00066946613 -410.38394 0 1395200 -410.38394 -410.38394 9.6343439e-08 -6.7397792e-08 1.2418838e-07 2.3223973e-07 -410.38394 0 1395254 -410.38394 -410.38394 -3.7076043e-08 -7.8426584e-08 -2.9279729e-09 -2.9873574e-08 -410.38394 0 Loop time of 0.482273 on 1 procs for 536 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 = -410.382746634 -410.383941456 -410.383941456 Force two-norm initial, final = 0.506055 7.20696e-11 Force max component initial, final = 0.399207 6.70668e-11 Final line search alpha, max atom move = 1 6.70668e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38609 | 0.38609 | 0.38609 | 0.0 | 80.06 Neigh | 0.032402 | 0.032402 | 0.032402 | 0.0 | 6.72 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 3.47 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.04633 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1395254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395254 -410.40813 -410.40813 -60.012688 262.04447 -170.79568 -271.28685 -410.40813 0 1395300 -410.40855 -410.40855 10.711801 5.0138373 6.3888665 20.7327 -410.40855 0 1395400 -410.40857 -410.40857 0.19823862 -0.012423814 0.55545704 0.051682625 -410.40857 0 1395500 -410.40857 -410.40857 0.31117057 -0.19391244 -0.053879267 1.1813034 -410.40857 0 1395600 -410.40857 -410.40857 0.38101202 0.27896784 0.71435713 0.14971109 -410.40857 0 1395700 -410.40857 -410.40857 0.17369743 0.4994482 0.036010699 -0.014366591 -410.40857 0 1395800 -410.40857 -410.40857 0.0016682776 -0.01699252 -0.0096867673 0.03168412 -410.40857 0 1395812 -410.40857 -410.40857 0.0010083879 -0.0052039242 -0.003058074 0.011287162 -410.40857 0 Loop time of 0.500988 on 1 procs for 558 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 = -410.408134935 -410.408569349 -410.408569349 Force two-norm initial, final = 0.362236 1.52681e-05 Force max component initial, final = 0.232056 9.6559e-06 Final line search alpha, max atom move = 1 9.6559e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41156 | 0.41156 | 0.41156 | 0.0 | 82.15 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 4.25 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 3.39 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.12 Other | | 0.05041 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1395812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395812 -410.41056 -410.41056 30.330635 229.98339 -137.63516 -1.3563237 -410.41056 0 1395900 -410.41062 -410.41062 1.0040101 -1.4476716 3.5515249 0.90817687 -410.41062 0 1396000 -410.41062 -410.41062 0.7531192 0.80514458 1.0875832 0.3666298 -410.41062 0 1396100 -410.41062 -410.41062 0.3987622 0.1487514 0.20490761 0.84262759 -410.41062 0 1396200 -410.41062 -410.41062 0.094708516 0.38660328 0.20297239 -0.30545012 -410.41062 0 1396300 -410.41062 -410.41062 0.0012347016 0.001366804 0.0021601618 0.00017713882 -410.41062 0 1396400 -410.41062 -410.41062 -0.00010648853 -0.00052001901 -0.00010499932 0.00030555274 -410.41062 0 1396431 -410.41062 -410.41062 -0.00032592492 -0.00018676477 -0.00046665927 -0.00032435072 -410.41062 0 Loop time of 0.538145 on 1 procs for 619 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 = -410.410557872 -410.410619073 -410.410619073 Force two-norm initial, final = 0.230529 5.13681e-07 Force max component initial, final = 0.196715 3.99218e-07 Final line search alpha, max atom move = 1 3.99218e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45744 | 0.45744 | 0.45744 | 0.0 | 85.00 Neigh | 0.005827 | 0.005827 | 0.005827 | 0.0 | 1.08 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.25 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.14 Other | | 0.05651 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 12 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 : 1396431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396431 -410.38652 -410.38652 128.2562 172.851 -95.225301 307.1429 -410.38652 0 1396500 -410.38707 -410.38707 -11.21063 -9.1816097 -11.76037 -12.68991 -410.38707 0 1396600 -410.38708 -410.38708 -0.23656783 -2.2399236 0.73309419 0.79712595 -410.38708 0 1396700 -410.38708 -410.38708 -0.43183514 0.016359438 -0.83514993 -0.47671494 -410.38708 0 1396800 -410.38708 -410.38708 -1.014562 -0.38423658 -0.55700141 -2.102448 -410.38708 0 1396900 -410.38708 -410.38708 0.031611299 0.023067354 0.031427842 0.040338703 -410.38708 0 1397000 -410.38708 -410.38708 -0.00073670572 -0.00085428292 -0.0017216804 0.00036584621 -410.38708 0 1397100 -410.38708 -410.38708 -0.0001196568 -5.3264354e-05 -0.00034667292 4.0966866e-05 -410.38708 0 1397200 -410.38708 -410.38708 -3.0988212e-07 -3.471676e-07 -4.046879e-07 -1.7779086e-07 -410.38708 0 1397300 -410.38708 -410.38708 2.7034762e-09 1.1958033e-09 5.5648711e-09 1.3497542e-09 -410.38708 0 1397344 -410.38708 -410.38708 -5.2055321e-09 -2.1422288e-09 -7.9722625e-09 -5.5021049e-09 -410.38708 0 Loop time of 0.786047 on 1 procs for 913 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 = -410.386522428 -410.387078762 -410.387078762 Force two-norm initial, final = 0.326725 9.33581e-12 Force max component initial, final = 0.262718 6.82058e-12 Final line search alpha, max atom move = 1 6.82058e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65595 | 0.65595 | 0.65595 | 0.0 | 83.45 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 2.95 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 3.33 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.13 Other | | 0.07956 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1397344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397344 -410.33734 -410.33734 215.82612 95.032826 -53.09131 605.53684 -410.33734 0 1397400 -410.3392 -410.3392 -16.954692 1.7942372 -51.831639 -0.82667316 -410.3392 0 1397500 -410.33924 -410.33924 -0.010222404 -0.40861966 -0.060841711 0.43879416 -410.33924 0 1397600 -410.33924 -410.33924 0.056323951 0.11612864 -0.40538077 0.45822399 -410.33924 0 1397700 -410.33924 -410.33924 -0.31267105 0.1032666 -0.80176167 -0.23951807 -410.33924 0 1397800 -410.33924 -410.33924 0.0035143255 0.0030022213 -0.044808608 0.052349363 -410.33924 0 1397900 -410.33924 -410.33924 0.00019510097 -9.8374941e-05 8.854102e-05 0.00059513682 -410.33924 0 1398000 -410.33924 -410.33924 0.00032482826 0.00016526068 0.00038588295 0.00042334116 -410.33924 0 1398100 -410.33924 -410.33924 -6.3428172e-06 -8.0044547e-06 -6.3030314e-06 -4.7209654e-06 -410.33924 0 1398179 -410.33924 -410.33924 -9.1311361e-09 -6.0805746e-09 -9.2532025e-09 -1.2059631e-08 -410.33924 0 Loop time of 0.706224 on 1 procs for 835 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 = -410.337337035 -410.339243073 -410.339243073 Force two-norm initial, final = 0.556468 1.60858e-11 Force max component initial, final = 0.518004 1.03152e-11 Final line search alpha, max atom move = 1 1.03152e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58874 | 0.58874 | 0.58874 | 0.0 | 83.36 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.15 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 3.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.13 Other | | 0.07071 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1398179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398179 -410.26847 -410.26847 277.02981 4.8026767 -20.117511 846.40425 -410.26847 0 1398200 -410.27176 -410.27176 -14.660292 54.711683 -36.005633 -62.686926 -410.27176 0 1398300 -410.27202 -410.27202 -0.40829422 -0.46792372 -0.77583013 0.018871197 -410.27202 0 1398400 -410.27202 -410.27202 0.018477353 0.016335274 0.12204394 -0.082947156 -410.27202 0 1398500 -410.27202 -410.27202 0.00030301415 0.013284862 -0.015900249 0.0035244298 -410.27202 0 1398600 -410.27202 -410.27202 1.1386962e-09 -4.0801618e-08 3.1365467e-08 1.2852239e-08 -410.27202 0 1398601 -410.27202 -410.27202 1.1386962e-09 -4.0801618e-08 3.1365467e-08 1.2852239e-08 -410.27202 0 Loop time of 0.394608 on 1 procs for 422 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.268467826 -410.27201865 -410.27201865 Force two-norm initial, final = 0.766378 4.34292e-10 Force max component initial, final = 0.724173 1.00938e-10 Final line search alpha, max atom move = 0.5 5.04688e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3098 | 0.3098 | 0.3098 | 0.0 | 78.51 Neigh | 0.032589 | 0.032589 | 0.032589 | 0.0 | 8.26 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 3.55 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.03766 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1398601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398601 -410.1871 -410.1871 304.06165 -88.745983 -1.985793 1002.9167 -410.1871 0 1398700 -410.19193 -410.19193 -1.2482647 -1.1007546 -2.5909263 -0.053113061 -410.19193 0 1398800 -410.19193 -410.19193 0.67370424 0.87973906 0.53407121 0.60730243 -410.19193 0 1398900 -410.19193 -410.19193 -0.01109799 0.0035141776 -0.092386161 0.055578014 -410.19193 0 1399000 -410.19193 -410.19193 -0.00015862318 -0.00076707833 0.00056531396 -0.00027410517 -410.19193 0 1399100 -410.19193 -410.19193 -4.3972538e-08 -5.9109238e-08 -2.4153319e-08 -4.8655057e-08 -410.19193 0 1399200 -410.19193 -410.19193 -1.9138671e-09 -3.0537178e-09 -2.2172979e-09 -4.7058571e-10 -410.19193 0 1399232 -410.19193 -410.19193 8.7171993e-10 1.3150847e-09 7.7677487e-10 5.2330018e-10 -410.19193 0 Loop time of 0.552508 on 1 procs for 631 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 = -410.187099049 -410.191926849 -410.191926849 Force two-norm initial, final = 0.910912 2.01815e-12 Force max component initial, final = 0.858264 1.1259e-12 Final line search alpha, max atom move = 1 1.1259e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45019 | 0.45019 | 0.45019 | 0.0 | 81.48 Neigh | 0.027697 | 0.027697 | 0.027697 | 0.0 | 5.01 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 3.54 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.0543 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 1399232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399232 -410.09992 -410.09992 306.06526 -168.52931 3.9297418 1082.7954 -410.09992 0 1399300 -410.10531 -410.10531 -49.68878 -70.543489 -121.02167 42.498815 -410.10531 0 1399400 -410.10537 -410.10537 -3.0188415 -2.7219168 1.6010019 -7.9356096 -410.10537 0 1399500 -410.10537 -410.10537 -0.041172317 -0.025537519 -0.032547976 -0.065431455 -410.10537 0 1399600 -410.10537 -410.10537 1.9103083e-06 0.0021975423 -0.0019128623 -0.00027894902 -410.10537 0 1399700 -410.10537 -410.10537 -2.1421505e-10 1.676258e-07 -3.6863881e-07 2.0037036e-07 -410.10537 0 1399747 -410.10537 -410.10537 -1.2112079e-08 7.5208527e-09 -3.5139103e-08 -8.717987e-09 -410.10537 0 Loop time of 0.478979 on 1 procs for 515 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 = -410.099917459 -410.105372544 -410.105372544 Force two-norm initial, final = 0.989966 4.21347e-11 Force max component initial, final = 0.926838 3.00843e-11 Final line search alpha, max atom move = 1 3.00843e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38251 | 0.38251 | 0.38251 | 0.0 | 79.86 Neigh | 0.032437 | 0.032437 | 0.032437 | 0.0 | 6.77 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.04682 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 65 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 : 1399747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399747 -410.0126 -410.0126 302.77501 -209.67882 8.83356 1109.1703 -410.0126 0 1399800 -410.01799 -410.01799 -70.183535 -5.7448498 -176.3611 -28.444652 -410.01799 0 1399900 -410.01811 -410.01811 1.0001903 1.9774684 1.0774809 -0.054378328 -410.01811 0 1400000 -410.01811 -410.01811 -0.77748551 0.46258555 -1.6046082 -1.1904339 -410.01811 0 1400100 -410.01811 -410.01811 0.18300225 5.0776124 -2.7664431 -1.7621625 -410.01811 0 1400200 -410.01811 -410.01811 0.036711062 0.069687575 0.031551176 0.0088944356 -410.01811 0 1400300 -410.01811 -410.01811 0.00059927682 -0.00081262804 -0.0001326987 0.0027431572 -410.01811 0 1400400 -410.01811 -410.01811 1.9110692e-05 1.02989e-05 3.3691119e-05 1.3342058e-05 -410.01811 0 1400500 -410.01811 -410.01811 -1.0078139e-05 -7.6004032e-06 -1.2715216e-05 -9.9187972e-06 -410.01811 0 1400546 -410.01811 -410.01811 2.9085354e-08 4.0158327e-08 3.5943872e-08 1.1153864e-08 -410.01811 0 Loop time of 0.695882 on 1 procs for 799 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 = -410.012597165 -410.01811097 -410.01811097 Force two-norm initial, final = 1.01742 4.92671e-11 Force max component initial, final = 0.949643 3.43994e-11 Final line search alpha, max atom move = 1 3.43994e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56868 | 0.56868 | 0.56868 | 0.0 | 81.72 Neigh | 0.034162 | 0.034162 | 0.034162 | 0.0 | 4.91 Comm | 0.024062 | 0.024062 | 0.024062 | 0.0 | 3.46 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.12 Other | | 0.06797 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1400546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400546 -409.93013 -409.93013 303.43444 -201.68017 19.443919 1092.5396 -409.93013 0 1400600 -409.93517 -409.93517 -14.010672 -9.5469825 -17.439482 -15.045553 -409.93517 0 1400700 -409.93527 -409.93527 0.10123786 0.94070655 -0.0038519131 -0.63314106 -409.93527 0 1400800 -409.93527 -409.93527 -1.3571611 -2.56997 -1.3442834 -0.1572298 -409.93527 0 1400900 -409.93527 -409.93527 -0.49490563 -0.59235172 -0.56395528 -0.32840988 -409.93527 0 1401000 -409.93527 -409.93527 0.0024792558 0.0032875419 -0.0084419291 0.012592154 -409.93527 0 1401100 -409.93527 -409.93527 0.0020815799 0.0042871562 0.006479466 -0.0045218825 -409.93527 0 1401200 -409.93527 -409.93527 0.00057639919 -0.0021719399 -0.0064763587 0.010377496 -409.93527 0 1401300 -409.93527 -409.93527 -3.2540048e-06 0.00017906105 -0.00013322817 -5.5594894e-05 -409.93527 0 1401400 -409.93527 -409.93527 3.9388719e-08 7.0299005e-08 -4.8907987e-09 5.2757951e-08 -409.93527 0 1401432 -409.93527 -409.93527 -5.7092114e-09 -4.6806621e-09 -7.432494e-09 -5.0144782e-09 -409.93527 0 Loop time of 0.848379 on 1 procs for 886 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 = -409.930128913 -409.935268875 -409.935268875 Force two-norm initial, final = 0.999067 1.02373e-11 Force max component initial, final = 0.935637 6.36655e-12 Final line search alpha, max atom move = 1 6.36655e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70487 | 0.70487 | 0.70487 | 0.0 | 83.08 Neigh | 0.036255 | 0.036255 | 0.036255 | 0.0 | 4.27 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 3.16 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.12 Other | | 0.07922 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 82 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 : 1401432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401432 -409.85664 -409.85664 299.45459 -161.24073 29.840157 1029.7644 -409.85664 0 1401500 -409.86098 -409.86098 15.107721 13.4061 -0.3690649 32.286129 -409.86098 0 1401600 -409.86104 -409.86104 3.9828169 6.8510792 -2.0455401 7.1429115 -409.86104 0 1401700 -409.86105 -409.86105 2.8866062 7.04415 2.22533 -0.60966141 -409.86105 0 1401800 -409.86105 -409.86105 2.1683068 3.1806457 1.4232173 1.9010576 -409.86105 0 1401900 -409.86105 -409.86105 0.094955016 -0.03493439 0.14761512 0.17218432 -409.86105 0 1402000 -409.86105 -409.86105 0.0060396846 0.012433747 0.011961711 -0.006276404 -409.86105 0 1402046 -409.86105 -409.86105 0.0036435095 0.0039690319 0.001519543 0.0054419536 -409.86105 0 Loop time of 0.701781 on 1 procs for 614 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 = -409.856643175 -409.861053207 -409.861053207 Force two-norm initial, final = 0.935612 2.61185e-05 Force max component initial, final = 0.882107 6.91312e-06 Final line search alpha, max atom move = 1 6.91312e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5609 | 0.5609 | 0.5609 | 0.0 | 79.93 Neigh | 0.047421 | 0.047421 | 0.047421 | 0.0 | 6.76 Comm | 0.041905 | 0.041905 | 0.041905 | 0.0 | 5.97 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.09 Other | | 0.05079 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 101 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 : 1402046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402046 -409.79468 -409.79468 277.088 -115.14143 29.446537 916.95891 -409.79468 0 1402100 -409.79801 -409.79801 -10.754112 24.042322 -52.948948 -3.3557088 -409.79801 0 1402200 -409.7981 -409.7981 1.8198893 3.7379562 -0.18230829 1.90402 -409.7981 0 1402300 -409.7981 -409.7981 0.69044984 -0.19185714 0.73190778 1.5312989 -409.7981 0 1402400 -409.7981 -409.7981 -0.4255683 -0.38429487 -0.40852931 -0.48388073 -409.7981 0 1402500 -409.7981 -409.7981 -0.39699076 -0.17600473 -0.47060087 -0.54436669 -409.7981 0 1402600 -409.7981 -409.7981 -0.046790153 -0.032633917 0.043870944 -0.15160749 -409.7981 0 1402700 -409.7981 -409.7981 -0.007856502 -0.0065910107 -0.020219237 0.0032407419 -409.7981 0 1402800 -409.7981 -409.7981 0.0003198927 0.0073281954 0.0041584284 -0.010526946 -409.7981 0 1402900 -409.7981 -409.7981 3.5056385e-06 5.0539995e-06 3.8198152e-06 1.6431007e-06 -409.7981 0 1403000 -409.7981 -409.7981 1.3889029e-09 7.2598175e-09 3.1041257e-09 -6.1972345e-09 -409.7981 0 1403003 -409.7981 -409.7981 9.6332689e-09 -2.1796441e-08 4.9139756e-08 1.5564915e-09 -409.7981 0 Loop time of 1.31303 on 1 procs for 957 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 = -409.794684142 -409.798099858 -409.798099858 Force two-norm initial, final = 0.828429 4.67207e-11 Force max component initial, final = 0.785687 4.21151e-11 Final line search alpha, max atom move = 1 4.21151e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 86.70 Neigh | 0.036692 | 0.036692 | 0.036692 | 0.0 | 2.79 Comm | 0.042618 | 0.042618 | 0.042618 | 0.0 | 3.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.07 Other | | 0.09415 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 81 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 : 1403003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403003 -409.74481 -409.74481 232.14235 -83.442922 15.546555 764.32341 -409.74481 0 1403100 -409.74712 -409.74712 -2.904072 6.328343 -7.193622 -7.8469371 -409.74712 0 1403200 -409.74715 -409.74715 -0.13117384 -0.10901143 -0.1981317 -0.086378402 -409.74715 0 1403300 -409.74715 -409.74715 -0.10321639 0.047945787 -0.3221425 -0.035452458 -409.74715 0 1403400 -409.74715 -409.74715 0.010344761 0.0098380774 0.014525736 0.0066704679 -409.74715 0 1403500 -409.74715 -409.74715 -1.1272925e-05 -2.6540627e-06 2.3825473e-05 -5.4990184e-05 -409.74715 0 1403543 -409.74715 -409.74715 1.8964371e-06 -1.6330117e-05 1.628941e-05 5.7300185e-06 -409.74715 0 Loop time of 0.786525 on 1 procs for 540 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 = -409.744811672 -409.747153375 -409.747153375 Force two-norm initial, final = 0.688305 2.0472e-08 Force max component initial, final = 0.655067 1.39999e-08 Final line search alpha, max atom move = 1 1.39999e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62107 | 0.62107 | 0.62107 | 0.0 | 78.96 Neigh | 0.039888 | 0.039888 | 0.039888 | 0.0 | 5.07 Comm | 0.054788 | 0.054788 | 0.054788 | 0.0 | 6.97 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.07016 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 68 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 : 1403543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403543 -409.70646 -409.70646 177.99772 -59.763395 -0.35403355 594.11059 -409.70646 0 1403600 -409.70783 -409.70783 -4.9197644 -12.864725 -2.9275701 1.0330025 -409.70783 0 1403700 -409.70786 -409.70786 -0.38630105 3.2544337 -2.0147574 -2.3985794 -409.70786 0 1403800 -409.70786 -409.70786 -0.020261648 -1.8862923 1.0723827 0.75312471 -409.70786 0 1403900 -409.70786 -409.70786 -1.617725 -1.8987129 -1.0703685 -1.8840936 -409.70786 0 1404000 -409.70786 -409.70786 -0.014404228 -0.0144419 -0.014866966 -0.013903817 -409.70786 0 1404014 -409.70786 -409.70786 0.0015549043 0.0013015695 -0.013582229 0.016945373 -409.70786 0 Loop time of 0.722573 on 1 procs for 471 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 = -409.706455136 -409.707856128 -409.707856128 Force two-norm initial, final = 0.533915 1.96267e-05 Force max component initial, final = 0.509294 1.45252e-05 Final line search alpha, max atom move = 1 1.45252e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 85.29 Neigh | 0.036021 | 0.036021 | 0.036021 | 0.0 | 4.99 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 3.72 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.08 Other | | 0.04274 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1404014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404014 -409.6794 -409.6794 125.76341 -34.714788 -7.9594978 419.96452 -409.6794 0 1404100 -409.68009 -409.68009 4.6751462 4.552248 4.673971 4.7992195 -409.68009 0 1404200 -409.6801 -409.6801 0.95639826 0.79457797 0.70575609 1.3688607 -409.6801 0 1404300 -409.6801 -409.6801 -0.31114787 -0.49351274 -0.14913604 -0.29079483 -409.6801 0 1404400 -409.6801 -409.6801 0.0014342945 -0.0059629156 -0.0030345799 0.013300379 -409.6801 0 1404500 -409.6801 -409.6801 0.0055099007 0.0047456945 0.0060217103 0.0057622973 -409.6801 0 1404600 -409.6801 -409.6801 2.5787193e-06 3.8560782e-05 1.4807249e-05 -4.5631873e-05 -409.6801 0 1404700 -409.6801 -409.6801 3.2571754e-08 2.3183384e-08 1.3995859e-08 6.0536019e-08 -409.6801 0 1404800 -409.6801 -409.6801 2.5562566e-08 1.5546429e-07 6.6158573e-08 -1.4493516e-07 -409.6801 0 1404829 -409.6801 -409.6801 1.7025616e-09 3.2824403e-09 5.821824e-09 -3.9965795e-09 -409.6801 0 Loop time of 1.07416 on 1 procs for 815 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 = -409.679404894 -409.680096722 -409.680096722 Force two-norm initial, final = 0.37642 9.65668e-12 Force max component initial, final = 0.360069 4.9922e-12 Final line search alpha, max atom move = 1 4.9922e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91529 | 0.91529 | 0.91529 | 0.0 | 85.21 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 2.09 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 2.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.1091 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1404829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404829 -409.66438 -409.66438 75.367125 -10.976289 -7.7899776 244.86764 -409.66438 0 1404900 -409.66461 -409.66461 -2.2193971 -1.8200348 -2.7891704 -2.048986 -409.66461 0 1405000 -409.66461 -409.66461 -0.022625884 0.29983195 0.47247396 -0.84018356 -409.66461 0 1405100 -409.66461 -409.66461 -0.0027030428 0.08809398 0.059261599 -0.15546471 -409.66461 0 1405200 -409.66461 -409.66461 0.00023025799 0.00024950813 0.00023726276 0.00020400309 -409.66461 0 1405300 -409.66461 -409.66461 2.6872779e-07 -1.0537298e-07 2.1767475e-07 6.9388159e-07 -409.66461 0 1405400 -409.66461 -409.66461 -7.3982416e-09 -1.2074119e-08 -6.7691524e-09 -3.3514532e-09 -409.66461 0 1405425 -409.66461 -409.66461 -1.8399385e-08 -2.9192478e-08 -1.1727742e-09 -2.4832902e-08 -409.66461 0 Loop time of 0.72534 on 1 procs for 596 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664381322 -409.664611112 -409.664611112 Force two-norm initial, final = 0.218542 3.3043e-11 Force max component initial, final = 0.209969 2.5034e-11 Final line search alpha, max atom move = 1 2.5034e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60767 | 0.60767 | 0.60767 | 0.0 | 83.78 Neigh | 0.015113 | 0.015113 | 0.015113 | 0.0 | 2.08 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 2.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.08274 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1405425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405425 -409.66233 -409.66233 26.95338 14.163763 -4.2867464 70.983122 -409.66233 0 1405500 -409.66235 -409.66235 -0.24954901 -1.4790426 1.5877131 -0.85731756 -409.66235 0 1405600 -409.66236 -409.66236 0.053073328 0.088696422 0.54472581 -0.47420225 -409.66236 0 1405700 -409.66236 -409.66236 0.042392166 0.35905661 0.05856547 -0.29044558 -409.66236 0 1405800 -409.66236 -409.66236 0.010598879 0.0046419862 0.049186774 -0.022032125 -409.66236 0 1405900 -409.66236 -409.66236 0.0020885884 -0.014771256 -0.0012532762 0.022290297 -409.66236 0 1406000 -409.66236 -409.66236 0.0002048615 6.8047707e-05 0.00081854888 -0.00027201208 -409.66236 0 1406100 -409.66236 -409.66236 2.4870542e-05 3.8516328e-05 2.1945583e-05 1.4149713e-05 -409.66236 0 1406200 -409.66236 -409.66236 -1.759498e-08 -4.1604778e-08 -3.9667577e-08 2.8487417e-08 -409.66236 0 1406300 -409.66236 -409.66236 1.56605e-09 -7.8500686e-09 -7.3483758e-09 1.9896594e-08 -409.66236 0 1406312 -409.66236 -409.66236 -1.6355634e-09 -1.5048356e-09 -1.823468e-09 -1.5783867e-09 -409.66236 0 Loop time of 0.996383 on 1 procs for 887 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 = -409.662333175 -409.66235552 -409.66235552 Force two-norm initial, final = 0.0645992 3.10768e-12 Force max component initial, final = 0.060871 1.56375e-12 Final line search alpha, max atom move = 1 1.56375e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83466 | 0.83466 | 0.83466 | 0.0 | 83.77 Neigh | 0.0097966 | 0.0097966 | 0.0097966 | 0.0 | 0.98 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 3.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.10 Other | | 0.1156 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1406312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406312 -409.67327 -409.67327 -21.521969 36.649212 0.024028421 -101.23915 -409.67327 0 1406400 -409.67334 -409.67334 3.0598975 3.4041288 4.3473371 1.4282267 -409.67334 0 1406500 -409.67334 -409.67334 -1.0665881 -2.0306882 -1.511589 0.34251271 -409.67334 0 1406600 -409.67334 -409.67334 0.69570182 0.94406502 1.1510393 -0.0079988813 -409.67334 0 1406700 -409.67334 -409.67334 0.025077517 0.028475074 0.015729524 0.031027953 -409.67334 0 1406800 -409.67334 -409.67334 1.1657563e-07 5.0366781e-06 -5.6622676e-06 9.7531639e-07 -409.67334 0 1406864 -409.67334 -409.67334 -2.5708675e-07 -2.889266e-07 -1.9002441e-07 -2.9230926e-07 -409.67334 0 Loop time of 0.64226 on 1 procs for 552 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 = -409.673270219 -409.673340161 -409.673340161 Force two-norm initial, final = 0.0989857 3.89619e-10 Force max component initial, final = 0.0868188 2.50677e-10 Final line search alpha, max atom move = 1 2.50677e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52445 | 0.52445 | 0.52445 | 0.0 | 81.66 Neigh | 0.019982 | 0.019982 | 0.019982 | 0.0 | 3.11 Comm | 0.028563 | 0.028563 | 0.028563 | 0.0 | 4.45 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.11 Other | | 0.06849 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1406864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406864 -409.69603 -409.69603 -74.298828 49.204324 2.9376306 -275.03844 -409.69603 0 1406900 -409.69638 -409.69638 -34.202398 -35.45099 -35.759412 -31.396793 -409.69638 0 1407000 -409.6964 -409.6964 -2.6800576 1.3431892 -3.4116492 -5.9717126 -409.6964 0 1407100 -409.6964 -409.6964 -0.83148021 -2.0281087 -0.3409193 -0.12541263 -409.6964 0 1407200 -409.6964 -409.6964 -0.34532747 -0.59000046 -0.072925139 -0.37305681 -409.6964 0 1407300 -409.6964 -409.6964 -0.0087853304 -0.012465724 -0.0052535947 -0.0086366722 -409.6964 0 1407400 -409.6964 -409.6964 -0.0012543165 -0.0014021248 -0.0012354024 -0.0011254222 -409.6964 0 1407407 -409.6964 -409.6964 0.00024261624 0.00015706653 0.00026589886 0.00030488331 -409.6964 0 Loop time of 0.511176 on 1 procs for 543 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 = -409.696033541 -409.696403299 -409.696403299 Force two-norm initial, final = 0.252214 3.78179e-07 Force max component initial, final = 0.235857 2.61459e-07 Final line search alpha, max atom move = 1 2.61459e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4132 | 0.4132 | 0.4132 | 0.0 | 80.83 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 5.39 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 3.46 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.12 Other | | 0.05202 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 1407407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407407 -409.72944 -409.72944 -130.73332 60.599901 0.62763871 -453.42751 -409.72944 0 1407500 -409.73036 -409.73036 -10.404199 1.8759392 -26.486682 -6.6018553 -409.73036 0 1407600 -409.73037 -409.73037 -0.9990016 -1.3002666 -0.9585973 -0.73814088 -409.73037 0 1407700 -409.73037 -409.73037 -0.43571116 -0.31188754 -0.38379247 -0.61145347 -409.73037 0 1407800 -409.73037 -409.73037 0.11440948 0.14389517 0.090391045 0.10894223 -409.73037 0 1407900 -409.73037 -409.73037 -0.011563196 0.0030930346 -0.017096426 -0.020686198 -409.73037 0 1408000 -409.73037 -409.73037 0.00098445086 -6.1991259e-05 0.00061977154 0.0023955723 -409.73037 0 1408100 -409.73037 -409.73037 9.037183e-05 0.00088358913 -0.00062708276 1.4609126e-05 -409.73037 0 1408200 -409.73037 -409.73037 -1.2857683e-08 -3.3343585e-08 2.7211767e-08 -3.2441231e-08 -409.73037 0 1408255 -409.73037 -409.73037 -3.7639099e-09 -1.4871697e-08 -4.9168956e-09 8.4968626e-09 -409.73037 0 Loop time of 0.896302 on 1 procs for 848 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 = -409.729441086 -409.730369963 -409.730369963 Force two-norm initial, final = 0.410632 1.7039e-11 Force max component initial, final = 0.388804 1.27499e-11 Final line search alpha, max atom move = 1 1.27499e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74303 | 0.74303 | 0.74303 | 0.0 | 82.90 Neigh | 0.037093 | 0.037093 | 0.037093 | 0.0 | 4.14 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 3.17 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.12 Other | | 0.08654 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15682 ave 15682 max 15682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15682 Ave neighs/atom = 135.19 Neighbor list builds = 74 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 : 1408255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408255 -409.77343 -409.77343 -193.37914 69.693355 -10.972199 -638.85859 -409.77343 0 1408300 -409.77515 -409.77515 17.603971 73.510228 -7.3882995 -13.310015 -409.77515 0 1408400 -409.77521 -409.77521 -0.6418845 -1.9233078 -3.8680234 3.8656777 -409.77521 0 1408500 -409.77521 -409.77521 2.3694085 4.0853 0.29841239 2.7245131 -409.77521 0 1408600 -409.77521 -409.77521 -0.16981876 0.85020489 -1.0214371 -0.3382241 -409.77521 0 1408700 -409.77521 -409.77521 -0.008175798 0.0011647515 -0.0091398074 -0.016552338 -409.77521 0 1408800 -409.77521 -409.77521 -0.00039557487 -0.0018452784 -3.6403958e-05 0.00069495772 -409.77521 0 1408828 -409.77521 -409.77521 -0.0014864497 -0.0011905562 0.00067475802 -0.003943551 -409.77521 0 Loop time of 0.667185 on 1 procs for 573 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 = -409.773434821 -409.775210651 -409.775210651 Force two-norm initial, final = 0.574889 5.0401e-06 Force max component initial, final = 0.547738 3.38134e-06 Final line search alpha, max atom move = 1 3.38134e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55362 | 0.55362 | 0.55362 | 0.0 | 82.98 Neigh | 0.036037 | 0.036037 | 0.036037 | 0.0 | 5.40 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 2.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.05785 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1408828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408828 -409.82906 -409.82906 -256.65632 77.371817 -27.941078 -819.39969 -409.82906 0 1408900 -409.8319 -409.8319 -18.278336 -1.4536255 -39.024141 -14.357242 -409.8319 0 1409000 -409.83194 -409.83194 6.9612871 8.8593108 4.0190228 8.0055276 -409.83194 0 1409100 -409.83194 -409.83194 -0.86085044 -0.55662869 -1.2565037 -0.76941894 -409.83194 0 1409200 -409.83194 -409.83194 -0.074343122 -0.082627607 -0.07209532 -0.06830644 -409.83194 0 1409300 -409.83194 -409.83194 -6.8486431e-05 0.00063706851 -0.00051744711 -0.00032508069 -409.83194 0 1409400 -409.83194 -409.83194 -2.6903127e-05 -3.1581436e-05 -2.9507582e-05 -1.9620364e-05 -409.83194 0 1409442 -409.83194 -409.83194 -5.6615882e-07 -6.6729969e-07 -5.7836849e-07 -4.5280829e-07 -409.83194 0 Loop time of 0.621477 on 1 procs for 614 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 = -409.829057082 -409.831936993 -409.831936993 Force two-norm initial, final = 0.735042 8.87622e-10 Force max component initial, final = 0.702398 5.71821e-10 Final line search alpha, max atom move = 1 5.71821e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50326 | 0.50326 | 0.50326 | 0.0 | 80.98 Neigh | 0.03129 | 0.03129 | 0.03129 | 0.0 | 5.03 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.22 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.06605 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 63 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 : 1409442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409442 -409.89713 -409.89713 -300.19268 100.42882 -36.78439 -964.22247 -409.89713 0 1409500 -409.90102 -409.90102 16.11424 -3.0237111 75.32225 -23.95582 -409.90102 0 1409600 -409.90115 -409.90115 0.11630897 0.54074177 2.1642015 -2.3560164 -409.90115 0 1409700 -409.90115 -409.90115 -4.329539 -2.7926473 -8.9082703 -1.2876994 -409.90115 0 1409800 -409.90115 -409.90115 -0.093907281 -0.1886393 -0.04166974 -0.051412801 -409.90115 0 1409900 -409.90115 -409.90115 -0.016608876 0.02978078 0.00067511756 -0.080282527 -409.90115 0 1410000 -409.90115 -409.90115 -0.0012968374 -0.0016268784 -0.0010071884 -0.0012564453 -409.90115 0 1410055 -409.90115 -409.90115 0.00042682738 0.00097440714 -0.00090661904 0.001212694 -409.90115 0 Loop time of 0.613537 on 1 procs for 613 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 = -409.897133557 -409.901153217 -409.901153217 Force two-norm initial, final = 0.865526 1.57915e-06 Force max component initial, final = 0.826337 1.03941e-06 Final line search alpha, max atom move = 1 1.03941e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48731 | 0.48731 | 0.48731 | 0.0 | 79.43 Neigh | 0.038613 | 0.038613 | 0.038613 | 0.0 | 6.29 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.12 Other | | 0.06538 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1410055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410055 -409.97665 -409.97665 -315.58974 136.47971 -31.893068 -1051.3559 -409.97665 0 1410100 -409.9814 -409.9814 -19.882904 -20.386284 -21.066587 -18.195841 -409.9814 0 1410200 -409.98157 -409.98157 -2.8264409 -2.6532067 -2.4448409 -3.381275 -409.98157 0 1410300 -409.98157 -409.98157 -2.0747323 -7.7342568 1.8780354 -0.3679756 -409.98157 0 1410400 -409.98157 -409.98157 -0.59651968 -0.23422391 -0.70618221 -0.84915293 -409.98157 0 1410500 -409.98157 -409.98157 0.029417096 0.079878453 0.065077493 -0.05670466 -409.98157 0 1410600 -409.98157 -409.98157 0.059674268 0.23663101 0.10630384 -0.16391206 -409.98157 0 1410700 -409.98157 -409.98157 0.013037841 0.018289728 0.028547317 -0.0077235227 -409.98157 0 1410800 -409.98157 -409.98157 0.012324188 0.021915366 0.0067834485 0.0082737506 -409.98157 0 1410900 -409.98157 -409.98157 -4.0556538e-06 -2.2440105e-06 -2.7544354e-06 -7.1685156e-06 -409.98157 0 1411000 -409.98157 -409.98157 -2.5324334e-09 1.9199684e-08 -2.1339145e-08 -5.4578394e-09 -409.98157 0 1411038 -409.98157 -409.98157 -2.6736204e-10 1.0950872e-08 -3.4695845e-09 -8.2833732e-09 -409.98157 0 Loop time of 0.985233 on 1 procs for 983 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976653326 -409.981573804 -409.981573804 Force two-norm initial, final = 0.947329 1.55417e-11 Force max component initial, final = 0.900751 9.37769e-12 Final line search alpha, max atom move = 1 9.37769e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79601 | 0.79601 | 0.79601 | 0.0 | 80.79 Neigh | 0.054533 | 0.054533 | 0.054533 | 0.0 | 5.54 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 3.34 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.12 Other | | 0.1004 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1411038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411038 -410.06439 -410.06439 -313.2564 163.00955 -21.005795 -1081.773 -410.06439 0 1411100 -410.0697 -410.0697 -52.420167 -86.072895 5.4003659 -76.587973 -410.0697 0 1411200 -410.06983 -410.06983 0.91788589 1.284409 -0.85754164 2.3267903 -410.06983 0 1411300 -410.06984 -410.06984 2.3170345 1.9691288 3.4415755 1.5403992 -410.06984 0 1411400 -410.06984 -410.06984 -0.0035848134 -0.017319573 -0.050431584 0.056996716 -410.06984 0 1411500 -410.06984 -410.06984 6.3133332e-06 -9.9637518e-05 -4.244882e-05 0.00016102634 -410.06984 0 1411600 -410.06984 -410.06984 -2.8447562e-07 1.2576193e-06 6.7753909e-07 -2.7885852e-06 -410.06984 0 1411700 -410.06984 -410.06984 7.2722525e-07 1.140736e-06 2.386653e-07 8.0227449e-07 -410.06984 0 1411746 -410.06984 -410.06984 -7.2937721e-08 -5.164006e-08 -7.2732853e-08 -9.4440249e-08 -410.06984 0 Loop time of 0.729814 on 1 procs for 708 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 = -410.064392449 -410.069836015 -410.069836015 Force two-norm initial, final = 0.979365 1.11551e-10 Force max component initial, final = 0.926536 8.09044e-11 Final line search alpha, max atom move = 1 8.09044e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57182 | 0.57182 | 0.57182 | 0.0 | 78.35 Neigh | 0.051152 | 0.051152 | 0.051152 | 0.0 | 7.01 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 4.87 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.07029 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 88 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 : 1411746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411746 -410.15561 -410.15561 -309.23506 153.87333 -15.279444 -1066.2991 -410.15561 0 1411800 -410.16106 -410.16106 4.4191921 12.387376 7.7482958 -6.8780954 -410.16106 0 1411900 -410.16116 -410.16116 -1.8598167 -7.9177691 1.7675365 0.57078253 -410.16116 0 1412000 -410.16116 -410.16116 -0.32082299 1.9666688 -2.5688367 -0.3603011 -410.16116 0 1412100 -410.16117 -410.16117 0.36189989 0.2850588 0.46567629 0.33496457 -410.16117 0 1412200 -410.16117 -410.16117 -0.062063508 0.21990871 -0.17354447 -0.23255477 -410.16117 0 1412287 -410.16117 -410.16117 0.00077030382 0.0023271125 0.0058757687 -0.0058919697 -410.16117 0 Loop time of 0.570517 on 1 procs for 541 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155614669 -410.161165408 -410.161165408 Force two-norm initial, final = 0.966946 1.32947e-05 Force max component initial, final = 0.913023 5.04613e-06 Final line search alpha, max atom move = 1 5.04613e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43707 | 0.43707 | 0.43707 | 0.0 | 76.61 Neigh | 0.048744 | 0.048744 | 0.048744 | 0.0 | 8.54 Comm | 0.023811 | 0.023811 | 0.023811 | 0.0 | 4.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.06011 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1412287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412287 -410.24471 -410.24471 -306.37516 104.59614 -16.387693 -1007.3339 -410.24471 0 1412300 -410.2492 -410.2492 -216.44951 -9.6456771 -63.433061 -576.26978 -410.2492 0 1412400 -410.24984 -410.24984 -7.4012988 -3.644901 -5.9979416 -12.561054 -410.24984 0 1412500 -410.24985 -410.24985 -13.877824 -14.930139 -5.985297 -20.718035 -410.24985 0 1412600 -410.24986 -410.24986 -3.2337163 -3.1879128 -5.0433483 -1.4698879 -410.24986 0 1412700 -410.24987 -410.24987 -0.72411654 -3.0411114 -0.75256377 1.6213256 -410.24987 0 1412800 -410.24987 -410.24987 -1.2409248 -0.28745039 -1.4521701 -1.9831538 -410.24987 0 1412900 -410.24987 -410.24987 -0.2390897 -0.078775295 0.34254149 -0.98103529 -410.24987 0 1413000 -410.24987 -410.24987 0.064132289 0.062650044 0.086612296 0.043134527 -410.24987 0 1413100 -410.24987 -410.24987 -0.0014846012 -0.0030444833 0.0052316532 -0.0066409734 -410.24987 0 1413200 -410.24987 -410.24987 5.4566032e-06 -1.4395524e-05 1.1336948e-05 1.9428386e-05 -410.24987 0 1413300 -410.24987 -410.24987 -4.7456828e-06 -3.9130889e-06 -5.8293582e-06 -4.4946015e-06 -410.24987 0 1413400 -410.24987 -410.24987 -5.9057775e-08 -4.4839986e-08 -7.2212551e-08 -6.0120788e-08 -410.24987 0 1413415 -410.24987 -410.24987 1.3803216e-08 1.0961827e-08 2.3607566e-08 6.8402568e-09 -410.24987 0 Loop time of 1.08733 on 1 procs for 1128 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 = -410.244713075 -410.249873591 -410.249873591 Force two-norm initial, final = 0.911261 3.10606e-11 Force max component initial, final = 0.862298 2.02035e-11 Final line search alpha, max atom move = 1 2.02035e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88977 | 0.88977 | 0.88977 | 0.0 | 81.83 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 4.12 Comm | 0.036337 | 0.036337 | 0.036337 | 0.0 | 3.34 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.12 Other | | 0.1149 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1413415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413415 -410.32524 -410.32524 -290.22821 33.481227 -12.271806 -891.89405 -410.32524 0 1413500 -410.32932 -410.32932 26.176014 19.139114 23.235973 36.152955 -410.32932 0 1413600 -410.32939 -410.32939 0.012415018 -0.41017645 -0.23612041 0.68354191 -410.32939 0 1413700 -410.32939 -410.32939 -0.28848597 -0.051696703 -0.4582785 -0.3554827 -410.32939 0 1413800 -410.32939 -410.32939 0.00072876329 0.010443175 -0.002561664 -0.0056952216 -410.32939 0 1413900 -410.32939 -410.32939 -0.011854817 -0.02111611 -0.030192246 0.015743905 -410.32939 0 1414000 -410.32939 -410.32939 -8.2114941e-05 0.00044385726 -0.00058919848 -0.0001010036 -410.32939 0 1414100 -410.32939 -410.32939 -4.6126576e-06 1.4382558e-05 7.3453895e-06 -3.556592e-05 -410.32939 0 1414200 -410.32939 -410.32939 -1.1975287e-09 -9.5072927e-10 4.5114224e-09 -7.1532791e-09 -410.32939 0 1414229 -410.32939 -410.32939 -3.7918049e-09 -6.2833628e-09 1.8061553e-08 -2.3153605e-08 -410.32939 0 Loop time of 0.761402 on 1 procs for 814 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 = -410.325237216 -410.329392361 -410.329392361 Force two-norm initial, final = 0.804403 2.94578e-11 Force max component initial, final = 0.763279 1.98184e-11 Final line search alpha, max atom move = 1 1.98184e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61989 | 0.61989 | 0.61989 | 0.0 | 81.41 Neigh | 0.033007 | 0.033007 | 0.033007 | 0.0 | 4.34 Comm | 0.026701 | 0.026701 | 0.026701 | 0.0 | 3.51 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.13 Other | | 0.08062 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 68 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 : 1414229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414229 -410.38992 -410.38992 -245.13207 -41.894855 9.40212 -702.90347 -410.38992 0 1414300 -410.39246 -410.39246 7.2162952 23.254821 -16.576181 14.970246 -410.39246 0 1414400 -410.39254 -410.39254 0.21890029 0.29666255 0.096993612 0.26304469 -410.39254 0 1414500 -410.39254 -410.39254 0.20877217 0.31473951 0.28896396 0.02261303 -410.39254 0 1414600 -410.39254 -410.39254 -0.25023382 -0.35236881 -0.17321317 -0.22511947 -410.39254 0 1414700 -410.39254 -410.39254 -0.0047895422 -0.0056928677 -0.0068094115 -0.0018663473 -410.39254 0 1414728 -410.39254 -410.39254 -6.1492258e-07 3.1229004e-05 -4.261621e-05 9.5424376e-06 -410.39254 0 Loop time of 0.482952 on 1 procs for 499 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 = -410.389916677 -410.392539689 -410.392539689 Force two-norm initial, final = 0.635157 7.03102e-08 Force max component initial, final = 0.601396 3.64534e-08 Final line search alpha, max atom move = 1 3.64534e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37435 | 0.37435 | 0.37435 | 0.0 | 77.51 Neigh | 0.042307 | 0.042307 | 0.042307 | 0.0 | 8.76 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 3.63 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.12 Other | | 0.04809 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1414728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414728 -410.43184 -410.43184 -167.77269 -114.38353 50.507066 -439.44159 -410.43184 0 1414800 -410.43289 -410.43289 -25.383062 -19.333285 -29.153547 -27.662354 -410.43289 0 1414900 -410.43291 -410.43291 -0.034482547 0.21324489 0.29501889 -0.61171142 -410.43291 0 1415000 -410.43291 -410.43291 0.37981268 -0.24493007 0.50685221 0.87751591 -410.43291 0 1415100 -410.43291 -410.43291 5.6218802e-05 5.9393582e-05 0.00035512461 -0.00024586179 -410.43291 0 1415200 -410.43291 -410.43291 6.8064533e-09 -1.3519958e-07 2.8993654e-07 -1.343176e-07 -410.43291 0 1415293 -410.43291 -410.43291 -4.8008025e-09 -1.0159701e-09 5.149158e-09 -1.8535595e-08 -410.43291 0 Loop time of 0.532026 on 1 procs for 565 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 = -410.431844867 -410.432905563 -410.432905563 Force two-norm initial, final = 0.411551 2.28445e-11 Force max component initial, final = 0.375906 1.58569e-11 Final line search alpha, max atom move = 1 1.58569e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43773 | 0.43773 | 0.43773 | 0.0 | 82.28 Neigh | 0.018555 | 0.018555 | 0.018555 | 0.0 | 3.49 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 3.41 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.14 Other | | 0.05675 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1415293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415293 -410.44685 -410.44685 -70.08348 -180.50468 102.99583 -132.74158 -410.44685 0 1415300 -410.44696 -410.44696 -4.2247896 -6.3945757 -8.5727816 2.2929885 -410.44696 0 1415400 -410.447 -410.447 0.8657597 1.020868 3.4719439 -1.8955328 -410.447 0 1415500 -410.447 -410.447 0.20507663 -0.54152503 -1.2212317 2.3779866 -410.447 0 1415600 -410.447 -410.447 -1.7728425 -2.0133972 -2.3416818 -0.96344836 -410.447 0 1415700 -410.447 -410.447 0.011692913 0.13784773 -0.051428429 -0.051340562 -410.447 0 1415800 -410.447 -410.447 -0.0078276561 0.041406644 0.014740017 -0.079629629 -410.447 0 1415900 -410.447 -410.447 -0.00035865966 -0.0021095537 -0.0034589759 0.0044925506 -410.447 0 1416000 -410.447 -410.447 0.015381473 0.015970238 0.015443454 0.014730728 -410.447 0 1416100 -410.447 -410.447 1.6413621e-07 -7.9209153e-10 1.8945153e-08 4.7425557e-07 -410.447 0 1416182 -410.447 -410.447 1.8165853e-08 3.6775999e-08 2.7085182e-09 1.5013043e-08 -410.447 0 Loop time of 0.818531 on 1 procs for 889 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 = -410.446848702 -410.446998595 -410.446998595 Force two-norm initial, final = 0.216189 3.42962e-11 Force max component initial, final = 0.154387 3.14565e-11 Final line search alpha, max atom move = 1 3.14565e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 84.45 Neigh | 0.010108 | 0.010108 | 0.010108 | 0.0 | 1.23 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 3.31 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.14 Other | | 0.08872 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 20 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 : 1416182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416182 -410.4354 -410.4354 25.370742 -237.68029 153.54788 160.24464 -410.4354 0 1416200 -410.43557 -410.43557 -6.7156657 -4.3274169 -16.061733 0.24215314 -410.43557 0 1416300 -410.43559 -410.43559 -1.6047536 -4.9045354 -0.53444205 0.62471654 -410.43559 0 1416400 -410.43559 -410.43559 -1.2286518 -1.6527667 -2.053493 0.020304102 -410.43559 0 1416500 -410.43559 -410.43559 -0.67950255 -1.4104639 0.37412841 -1.0021722 -410.43559 0 1416600 -410.43559 -410.43559 -0.092600539 -0.14661455 -0.054053422 -0.077133642 -410.43559 0 1416700 -410.43559 -410.43559 -0.29331676 -0.19946906 -0.3536999 -0.32678131 -410.43559 0 1416800 -410.43559 -410.43559 -0.092354436 -0.078710812 -0.087438994 -0.1109135 -410.43559 0 1416900 -410.43559 -410.43559 0.0053303382 0.080594364 0.05994193 -0.12454528 -410.43559 0 1417000 -410.43559 -410.43559 6.5110131e-06 4.2469651e-05 -9.7637587e-05 7.4700975e-05 -410.43559 0 1417100 -410.43559 -410.43559 5.5684547e-09 -6.2523541e-09 -1.6742278e-08 3.9699996e-08 -410.43559 0 1417151 -410.43559 -410.43559 4.5953064e-10 2.1321553e-09 -1.0993655e-09 3.4580206e-10 -410.43559 0 Loop time of 0.952826 on 1 procs for 969 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 = -410.435404493 -410.435586992 -410.435586992 Force two-norm initial, final = 0.282579 4.1794e-12 Force max component initial, final = 0.203278 1.82396e-12 Final line search alpha, max atom move = 1 1.82396e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8065 | 0.8065 | 0.8065 | 0.0 | 84.64 Neigh | 0.012223 | 0.012223 | 0.012223 | 0.0 | 1.28 Comm | 0.03103 | 0.03103 | 0.03103 | 0.0 | 3.26 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.13 Other | | 0.1016 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1417151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417151 -410.40231 -410.40231 98.939588 -283.18439 190.66092 389.34223 -410.40231 0 1417200 -410.40311 -410.40311 -0.30192082 -0.030408393 21.473048 -22.348402 -410.40311 0 1417300 -410.40313 -410.40313 -3.6926192 -3.717263 -4.5100627 -2.8505318 -410.40313 0 1417400 -410.40313 -410.40313 0.24802943 -0.052441963 -0.037194672 0.83372494 -410.40313 0 1417500 -410.40313 -410.40313 -0.097829383 -0.69579575 -0.18383415 0.58614175 -410.40313 0 1417600 -410.40313 -410.40313 0.00049379093 -0.00082570528 -0.0010410637 0.0033481418 -410.40313 0 1417700 -410.40313 -410.40313 8.8457458e-06 1.9730202e-05 1.6843679e-05 -1.0036644e-05 -410.40313 0 1417800 -410.40313 -410.40313 2.4560614e-07 -2.7744863e-06 3.0597036e-06 4.5160113e-07 -410.40313 0 1417900 -410.40313 -410.40313 1.2158942e-08 5.3738501e-09 -6.1089923e-09 3.7211969e-08 -410.40313 0 1417934 -410.40313 -410.40313 3.6541456e-10 -2.3053965e-09 -1.0668685e-09 4.4685086e-09 -410.40313 0 Loop time of 0.768685 on 1 procs for 783 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 = -410.402309919 -410.40313359 -410.40313359 Force two-norm initial, final = 0.457855 6.60909e-12 Force max component initial, final = 0.332995 3.82136e-12 Final line search alpha, max atom move = 1 3.82136e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63039 | 0.63039 | 0.63039 | 0.0 | 82.01 Neigh | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.73 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 3.41 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.13 Other | | 0.0822 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1417934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417934 -410.3545 -410.3545 145.42496 -310.8049 208.64025 538.43954 -410.3545 0 1418000 -410.35601 -410.35601 1.9111651 -2.6376195 7.6823616 0.68875328 -410.35601 0 1418100 -410.35602 -410.35602 0.1424919 0.16004877 -0.31261846 0.58004539 -410.35602 0 1418200 -410.35602 -410.35602 0.10524433 0.097816199 0.043404086 0.17451271 -410.35602 0 1418300 -410.35602 -410.35602 0.00083706155 0.002732657 0.0019624306 -0.0021839029 -410.35602 0 1418400 -410.35602 -410.35602 2.328245e-07 -2.9887772e-07 -4.4814647e-07 1.4454977e-06 -410.35602 0 1418403 -410.35602 -410.35602 -5.4050759e-06 -4.0412558e-06 -6.8595006e-06 -5.3144711e-06 -410.35602 0 Loop time of 0.465605 on 1 procs for 469 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 = -410.35449846 -410.3560208 -410.3560208 Force two-norm initial, final = 0.584057 8.52092e-09 Force max component initial, final = 0.460548 5.86695e-09 Final line search alpha, max atom move = 1 5.86695e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 80.70 Neigh | 0.023374 | 0.023374 | 0.023374 | 0.0 | 5.02 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 3.50 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.13 Other | | 0.04949 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1418403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418403 -410.40343 -410.40343 -153.3302 -21.531172 62.884293 -501.34371 -410.40343 0 1418500 -410.40479 -410.40479 3.1134627 -2.5607732 -0.38210282 12.283264 -410.40479 0 1418600 -410.4048 -410.4048 0.76182897 -0.66517184 1.7708352 1.1798235 -410.4048 0 1418700 -410.4048 -410.4048 -0.18089133 -0.29293682 0.56537282 -0.81510998 -410.4048 0 1418800 -410.4048 -410.4048 -0.046989219 0.1803084 0.098605428 -0.41988149 -410.4048 0 1418822 -410.4048 -410.4048 -5.3476937e-06 0.026606767 0.041087145 -0.067709955 -410.4048 0 Loop time of 0.439493 on 1 procs for 419 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 = -410.403431819 -410.404796529 -410.404796529 Force two-norm initial, final = 0.458149 8.03251e-05 Force max component initial, final = 0.428864 5.7928e-05 Final line search alpha, max atom move = 1 5.7928e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36006 | 0.36006 | 0.36006 | 0.0 | 81.93 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 5.13 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04235 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1418822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418822 -410.35302 -410.35302 157.72714 -326.43753 243.84319 555.77575 -410.35302 0 1418900 -410.35463 -410.35463 4.4117904 0.066108766 18.525313 -5.35605 -410.35463 0 1419000 -410.35464 -410.35464 0.90877674 -1.3701247 2.0437667 2.0526883 -410.35464 0 1419100 -410.35464 -410.35464 0.061114873 0.06227453 0.034045137 0.087024951 -410.35464 0 1419181 -410.35464 -410.35464 0.0037121364 -0.03702652 0.042454356 0.0057085729 -410.35464 0 Loop time of 0.360144 on 1 procs for 359 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 = -410.353019103 -410.354637435 -410.354637435 Force two-norm initial, final = 0.613104 5.11055e-05 Force max component initial, final = 0.475371 3.63109e-05 Final line search alpha, max atom move = 1 3.63109e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28798 | 0.28798 | 0.28798 | 0.0 | 79.96 Neigh | 0.02249 | 0.02249 | 0.02249 | 0.0 | 6.24 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 3.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.037 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1419181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419181 -410.29943 -410.29943 179.00328 -288.50198 226.90695 598.60489 -410.29943 0 1419200 -410.30104 -410.30104 -60.350561 -142.89202 40.006092 -78.165757 -410.30104 0 1419300 -410.30121 -410.30121 1.7551413 2.0316789 3.8385951 -0.60484993 -410.30121 0 1419400 -410.30121 -410.30121 1.9667743 0.65091302 2.9331222 2.3162878 -410.30121 0 1419500 -410.30121 -410.30121 1.304775 1.0567002 1.7406503 1.1169746 -410.30121 0 1419600 -410.30121 -410.30121 0.25603549 -0.4810859 0.55211104 0.69708134 -410.30121 0 1419700 -410.30121 -410.30121 -0.0067631778 -0.0060920726 -0.0043361453 -0.0098613156 -410.30121 0 1419800 -410.30121 -410.30121 2.4736066e-05 -0.00010480891 -0.00039820914 0.00057722625 -410.30121 0 1419868 -410.30121 -410.30121 -0.00011254996 0.00058023671 0.00017883587 -0.0010967224 -410.30121 0 Loop time of 0.692616 on 1 procs for 687 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 = -410.299429558 -410.301213144 -410.301213144 Force two-norm initial, final = 0.626499 1.08896e-06 Force max component initial, final = 0.512061 9.38042e-07 Final line search alpha, max atom move = 1 9.38042e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 83.80 Neigh | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.95 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.13 Other | | 0.069 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1419868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419868 -410.24845 -410.24845 197.21318 -205.3355 199.91823 597.05682 -410.24845 0 1419900 -410.25002 -410.25002 0.33803148 -1.9287191 -2.2470962 5.1899098 -410.25002 0 1420000 -410.25011 -410.25011 -0.77389713 -4.4383021 6.0946648 -3.978054 -410.25011 0 1420100 -410.25012 -410.25012 -0.14954883 -0.11768411 -0.12902815 -0.20193422 -410.25012 0 1420200 -410.25012 -410.25012 -0.01006933 0.026290436 -0.0036245343 -0.052873893 -410.25012 0 1420272 -410.25012 -410.25012 -8.9667933e-05 -0.0015586553 -4.2566206e-05 0.0013322177 -410.25012 0 Loop time of 0.417847 on 1 procs for 404 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 = -410.248448185 -410.250115506 -410.250115506 Force two-norm initial, final = 0.591964 3.09097e-06 Force max component initial, final = 0.510804 1.33392e-06 Final line search alpha, max atom move = 1 1.33392e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32848 | 0.32848 | 0.32848 | 0.0 | 78.61 Neigh | 0.031971 | 0.031971 | 0.031971 | 0.0 | 7.65 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 3.48 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.04228 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1420272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420272 -410.20428 -410.20428 207.20141 -97.701089 166.80468 552.50064 -410.20428 0 1420300 -410.20551 -410.20551 -0.043835562 48.147578 -25.566823 -22.712262 -410.20551 0 1420400 -410.20562 -410.20562 -1.8958933 0.77678012 -4.3816512 -2.082809 -410.20562 0 1420500 -410.20563 -410.20563 -0.030354017 0.13843335 -0.22214279 -0.0073526087 -410.20563 0 1420600 -410.20563 -410.20563 0.16265114 0.16534205 0.018334622 0.30427676 -410.20563 0 1420685 -410.20563 -410.20563 -0.01071556 -0.0094032442 -0.010884803 -0.011858633 -410.20563 0 Loop time of 0.398282 on 1 procs for 413 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 = -410.204282958 -410.205625532 -410.205625532 Force two-norm initial, final = 0.523442 1.96771e-05 Force max component initial, final = 0.472754 1.01463e-05 Final line search alpha, max atom move = 1 1.01463e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32363 | 0.32363 | 0.32363 | 0.0 | 81.26 Neigh | 0.018949 | 0.018949 | 0.018949 | 0.0 | 4.76 Comm | 0.013527 | 0.013527 | 0.013527 | 0.0 | 3.40 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.13 Other | | 0.04157 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1420685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420685 -410.16974 -410.16974 198.46607 -0.64493713 129.69131 466.35184 -410.16974 0 1420700 -410.17052 -410.17052 -10.46092 -46.261023 9.6961551 5.1821069 -410.17052 0 1420800 -410.17065 -410.17065 0.55322298 -2.4461072 1.5489574 2.5568187 -410.17065 0 1420900 -410.17065 -410.17065 0.72267311 1.1056923 0.78096754 0.28135952 -410.17065 0 1421000 -410.17065 -410.17065 0.12055831 -0.012265704 0.28492918 0.089011454 -410.17065 0 1421100 -410.17065 -410.17065 -0.064660455 -0.072259736 -0.063263818 -0.058457811 -410.17065 0 1421183 -410.17065 -410.17065 4.8440242e-05 -5.869902e-05 0.00026407517 -6.0055428e-05 -410.17065 0 Loop time of 0.484544 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 = -410.169743998 -410.170647059 -410.170647059 Force two-norm initial, final = 0.431986 2.52076e-07 Force max component initial, final = 0.399102 2.26029e-07 Final line search alpha, max atom move = 1 2.26029e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39296 | 0.39296 | 0.39296 | 0.0 | 81.10 Neigh | 0.024149 | 0.024149 | 0.024149 | 0.0 | 4.98 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.42 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.12 Other | | 0.05018 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 49 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 : 1421183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421183 -410.14641 -410.14641 159.60529 46.80053 87.835619 344.17971 -410.14641 0 1421200 -410.1468 -410.1468 -10.038865 -10.245813 -3.0362406 -16.834542 -410.1468 0 1421300 -410.14686 -410.14686 3.0158781 -2.1419482 4.0711906 7.118392 -410.14686 0 1421400 -410.14686 -410.14686 1.5016038 1.0427322 3.3465921 0.11548715 -410.14686 0 1421500 -410.14686 -410.14686 0.8335236 2.5194294 0.048007766 -0.066866394 -410.14686 0 1421600 -410.14686 -410.14686 0.42302433 0.49456258 0.1044772 0.6700332 -410.14686 0 1421700 -410.14686 -410.14686 0.28990691 0.43620835 0.2675959 0.16591647 -410.14686 0 1421800 -410.14686 -410.14686 0.01286335 0.020637432 0.0081775276 0.0097750913 -410.14686 0 1421900 -410.14686 -410.14686 3.0081084e-06 -3.3735155e-05 -6.744012e-05 0.0001101996 -410.14686 0 1422000 -410.14686 -410.14686 -4.0697085e-07 -1.0313931e-06 3.8890153e-07 -5.7842094e-07 -410.14686 0 1422017 -410.14686 -410.14686 4.7174974e-08 1.146823e-07 -6.1882724e-09 3.3030891e-08 -410.14686 0 Loop time of 0.786095 on 1 procs for 834 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 = -410.14640847 -410.146864479 -410.146864479 Force two-norm initial, final = 0.318046 1.21684e-10 Force max component initial, final = 0.294592 9.81705e-11 Final line search alpha, max atom move = 1 9.81705e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65812 | 0.65812 | 0.65812 | 0.0 | 83.72 Neigh | 0.017402 | 0.017402 | 0.017402 | 0.0 | 2.21 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 3.31 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.08335 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1422017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422017 -410.13491 -410.13491 94.285837 41.698627 41.696963 199.46192 -410.13491 0 1422100 -410.13504 -410.13504 5.1505804 3.8280111 3.8840441 7.7396859 -410.13504 0 1422200 -410.13504 -410.13504 0.87035099 0.60782668 2.4452827 -0.44205642 -410.13504 0 1422300 -410.13504 -410.13504 0.26122999 -0.20679108 0.15197093 0.83851012 -410.13504 0 1422400 -410.13504 -410.13504 0.0015663736 -0.0030536712 0.0066604758 0.0010923161 -410.13504 0 1422500 -410.13504 -410.13504 -0.00010608124 -0.00012544524 -9.7472588e-05 -9.5325887e-05 -410.13504 0 1422600 -410.13504 -410.13504 1.3871332e-08 5.4642268e-09 -3.252531e-09 3.94023e-08 -410.13504 0 1422611 -410.13504 -410.13504 -9.340795e-09 -1.0726404e-08 -8.8364165e-09 -8.4595642e-09 -410.13504 0 Loop time of 0.562015 on 1 procs for 594 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 = -410.134907458 -410.135035917 -410.135035917 Force two-norm initial, final = 0.182766 1.71462e-11 Force max component initial, final = 0.170746 9.18266e-12 Final line search alpha, max atom move = 1 9.18266e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47222 | 0.47222 | 0.47222 | 0.0 | 84.02 Neigh | 0.010438 | 0.010438 | 0.010438 | 0.0 | 1.86 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 3.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.13 Other | | 0.05983 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 22 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 : 1422611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422611 -410.13524 -410.13524 18.361768 13.633637 -5.1534695 46.605136 -410.13524 0 1422700 -410.13526 -410.13526 0.40365315 -0.10422329 -0.044547089 1.3597298 -410.13526 0 1422800 -410.13526 -410.13526 -0.017518226 -0.011876996 0.023034275 -0.063711956 -410.13526 0 1422900 -410.13526 -410.13526 -0.031685902 -0.087100301 -0.025752788 0.017795383 -410.13526 0 1423000 -410.13526 -410.13526 0.00065727198 0.0079550848 0.0043543507 -0.01033762 -410.13526 0 1423100 -410.13526 -410.13526 0.00032453381 0.00037763516 0.00029456509 0.00030140118 -410.13526 0 1423200 -410.13526 -410.13526 9.4018695e-07 6.1961557e-07 2.1204481e-06 8.0497147e-08 -410.13526 0 1423300 -410.13526 -410.13526 2.126086e-09 2.3922611e-09 -7.0166001e-09 1.1002597e-08 -410.13526 0 1423400 -410.13526 -410.13526 -6.3916208e-10 -1.848288e-09 8.8435958e-10 -9.5355781e-10 -410.13526 0 1423417 -410.13526 -410.13526 -1.7631806e-09 -1.7895901e-09 -1.2038565e-08 8.5386129e-09 -410.13526 0 Loop time of 0.765022 on 1 procs for 806 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 = -410.135243087 -410.135257517 -410.135257517 Force two-norm initial, final = 0.0447672 1.30531e-11 Force max component initial, final = 0.0398983 1.03064e-11 Final line search alpha, max atom move = 1 1.03064e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65261 | 0.65261 | 0.65261 | 0.0 | 85.31 Neigh | 0.0032721 | 0.0032721 | 0.0032721 | 0.0 | 0.43 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 3.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.14 Other | | 0.08307 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1423417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423417 -410.14706 -410.14706 -56.065705 -12.260763 -49.451899 -106.48445 -410.14706 0 1423500 -410.1472 -410.1472 0.56889445 0.3597463 0.094278287 1.2526588 -410.1472 0 1423600 -410.1472 -410.1472 0.51157526 -0.18001882 0.72928395 0.98546066 -410.1472 0 1423700 -410.1472 -410.1472 0.22476755 0.22938986 0.64315177 -0.19823897 -410.1472 0 1423800 -410.1472 -410.1472 0.027150149 -0.030604774 -0.076888975 0.1889442 -410.1472 0 1423900 -410.1472 -410.1472 -0.0085905613 -0.019276115 -0.067221157 0.060725588 -410.1472 0 1424000 -410.1472 -410.1472 0.0010826564 0.0042437217 0.0014875094 -0.0024832618 -410.1472 0 1424100 -410.1472 -410.1472 -5.4453337e-05 -5.8856278e-05 -9.7942713e-05 -6.5610197e-06 -410.1472 0 1424200 -410.1472 -410.1472 -1.814931e-07 -1.5486746e-07 -2.1701959e-07 -1.7259225e-07 -410.1472 0 1424210 -410.1472 -410.1472 1.8689434e-08 5.5810102e-08 1.5603941e-08 -1.5345741e-08 -410.1472 0 Loop time of 0.737897 on 1 procs for 793 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 = -410.147060873 -410.147198313 -410.147198313 Force two-norm initial, final = 0.11445 5.21757e-11 Force max component initial, final = 0.0911616 4.77772e-11 Final line search alpha, max atom move = 1 4.77772e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62752 | 0.62752 | 0.62752 | 0.0 | 85.04 Neigh | 0.0056531 | 0.0056531 | 0.0056531 | 0.0 | 0.77 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 3.27 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.13 Other | | 0.07951 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1424210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424210 -410.16971 -410.16971 -115.22864 -5.2442069 -88.789658 -251.65204 -410.16971 0 1424300 -410.17017 -410.17017 6.6287239 2.6267923 11.921713 5.3376665 -410.17017 0 1424400 -410.17017 -410.17017 -0.14588389 -0.19779704 -0.073070667 -0.16678396 -410.17017 0 1424500 -410.17017 -410.17017 -0.034031211 -0.028948491 -0.040782405 -0.032362737 -410.17017 0 1424600 -410.17017 -410.17017 -1.3765479e-05 0.00024562827 0.00035452308 -0.00064144779 -410.17017 0 1424693 -410.17017 -410.17017 -7.9880148e-08 -7.8164145e-08 -4.2578854e-08 -1.1889744e-07 -410.17017 0 Loop time of 0.490645 on 1 procs for 483 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 = -410.169712726 -410.170171855 -410.170171855 Force two-norm initial, final = 0.246453 1.35082e-10 Force max component initial, final = 0.21543 1.01784e-10 Final line search alpha, max atom move = 1 1.01784e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40255 | 0.40255 | 0.40255 | 0.0 | 82.05 Neigh | 0.018889 | 0.018889 | 0.018889 | 0.0 | 3.85 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 3.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.13 Other | | 0.05182 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1424693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424693 -410.20219 -410.20219 -149.88793 51.602704 -122.79721 -378.46928 -410.20219 0 1424700 -410.20286 -410.20286 -13.240926 -35.449091 -8.198536 3.9248497 -410.20286 0 1424800 -410.20308 -410.20308 0.9061883 0.29345271 0.71874056 1.7063716 -410.20308 0 1424900 -410.20308 -410.20308 0.028843667 -0.19015627 0.22827703 0.048410246 -410.20308 0 1425000 -410.20308 -410.20308 0.032468231 -0.080817267 0.13893537 0.039286587 -410.20308 0 1425100 -410.20308 -410.20308 -0.015843558 -0.03868845 0.00046472787 -0.0093069511 -410.20308 0 1425200 -410.20308 -410.20308 -0.00074568938 0.0031034713 0.0056181361 -0.010958676 -410.20308 0 1425300 -410.20308 -410.20308 -0.00017150464 -0.00023365588 -0.00015537654 -0.00012548149 -410.20308 0 1425400 -410.20308 -410.20308 1.7554172e-08 -7.6474488e-07 4.2530942e-07 3.9209798e-07 -410.20308 0 1425500 -410.20308 -410.20308 -2.1004001e-08 -3.1214627e-08 7.5179983e-11 -3.1872555e-08 -410.20308 0 1425515 -410.20308 -410.20308 2.1832041e-08 9.0377885e-09 1.6602218e-08 3.9856117e-08 -410.20308 0 Loop time of 0.815524 on 1 procs for 822 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 = -410.20218872 -410.203079524 -410.203079524 Force two-norm initial, final = 0.365085 3.8643e-11 Force max component initial, final = 0.323962 3.41172e-11 Final line search alpha, max atom move = 1 3.41172e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67803 | 0.67803 | 0.67803 | 0.0 | 83.14 Neigh | 0.026207 | 0.026207 | 0.026207 | 0.0 | 3.21 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 3.25 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.12 Other | | 0.08362 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1425515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425515 -410.24288 -410.24288 -167.15659 132.11295 -153.88506 -479.69767 -410.24288 0 1425600 -410.24419 -410.24419 -22.102518 -29.84745 -2.5581934 -33.901911 -410.24419 0 1425700 -410.24421 -410.24421 -0.072139863 -0.4866263 -0.38221692 0.65242364 -410.24421 0 1425800 -410.24421 -410.24421 1.2777608 2.2583852 2.0419814 -0.46708418 -410.24421 0 1425900 -410.24421 -410.24421 -0.027821448 -0.019202455 -0.035941986 -0.028319903 -410.24421 0 1426000 -410.24421 -410.24421 -0.00046340294 0.0025932636 9.3136974e-05 -0.0040766094 -410.24421 0 1426100 -410.24421 -410.24421 -1.7453571e-05 -4.3241996e-05 2.049561e-05 -2.9614329e-05 -410.24421 0 1426200 -410.24421 -410.24421 -1.5891655e-08 5.4618081e-08 -2.1012265e-08 -8.1280782e-08 -410.24421 0 1426201 -410.24421 -410.24421 2.7242869e-09 -4.41973e-08 1.7286845e-08 3.5083316e-08 -410.24421 0 Loop time of 0.72411 on 1 procs for 686 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 = -410.242876431 -410.244212187 -410.244212187 Force two-norm initial, final = 0.469366 8.17369e-11 Force max component initial, final = 0.410559 3.78169e-11 Final line search alpha, max atom move = 1 3.78169e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57951 | 0.57951 | 0.57951 | 0.0 | 80.03 Neigh | 0.040945 | 0.040945 | 0.040945 | 0.0 | 5.65 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 3.23 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.07924 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1426201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426201 -410.28922 -410.28922 -174.48558 205.55517 -182.99244 -546.01946 -410.28922 0 1426300 -410.29089 -410.29089 -3.4486772 -2.8179591 -3.0400259 -4.4880468 -410.29089 0 1426400 -410.2909 -410.2909 1.1600558 0.15074484 1.6212921 1.7081305 -410.2909 0 1426500 -410.2909 -410.2909 -0.24260787 -0.46788185 -0.5155758 0.25563404 -410.2909 0 1426600 -410.2909 -410.2909 0.027098608 0.056920145 0.0082432113 0.016132467 -410.2909 0 1426700 -410.2909 -410.2909 0.032572914 0.01220952 0.045233012 0.04027621 -410.2909 0 1426800 -410.2909 -410.2909 0.00039915811 -0.00016268502 0.00061601035 0.00074414901 -410.2909 0 1426855 -410.2909 -410.2909 -0.0016286318 0.0011835003 -0.005739087 -0.00033030858 -410.2909 0 Loop time of 0.650715 on 1 procs for 654 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 = -410.28921962 -410.290896303 -410.290896303 Force two-norm initial, final = 0.547309 5.2387e-06 Force max component initial, final = 0.467254 4.91082e-06 Final line search alpha, max atom move = 1 4.91082e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53467 | 0.53467 | 0.53467 | 0.0 | 82.17 Neigh | 0.02713 | 0.02713 | 0.02713 | 0.0 | 4.17 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 3.30 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.12 Other | | 0.0665 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 53 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 : 1426855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426855 -410.33733 -410.33733 -172.30665 254.33646 -207.92117 -563.33523 -410.33733 0 1426900 -410.33902 -410.33902 4.0465067 -3.7858403 0.34118272 15.584178 -410.33902 0 1427000 -410.33909 -410.33909 -0.79578086 0.92782685 -7.80726 4.4920905 -410.33909 0 1427100 -410.33909 -410.33909 -0.40569961 -1.3941092 2.4477886 -2.2707782 -410.33909 0 1427200 -410.33909 -410.33909 2.5677244 2.3195491 1.1043633 4.2792608 -410.33909 0 1427300 -410.33909 -410.33909 0.0025086966 0.013407163 0.21651125 -0.22239232 -410.33909 0 1427400 -410.33909 -410.33909 -0.00066004999 0.0021702215 -0.0018448903 -0.0023054812 -410.33909 0 1427418 -410.33909 -410.33909 0.0015202495 0.00034803656 0.0020503799 0.0021623322 -410.33909 0 Loop time of 0.620027 on 1 procs for 563 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 = -410.337331173 -410.339093707 -410.339093707 Force two-norm initial, final = 0.580772 2.63016e-06 Force max component initial, final = 0.481996 1.85037e-06 Final line search alpha, max atom move = 1 1.85037e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47506 | 0.47506 | 0.47506 | 0.0 | 76.62 Neigh | 0.044854 | 0.044854 | 0.044854 | 0.0 | 7.23 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 3.28 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.07892 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1427418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427418 -410.38168 -410.38168 -151.42891 280.6624 -224.0039 -510.94525 -410.38168 0 1427500 -410.38313 -410.38313 -12.118159 -9.8137056 -18.007212 -8.5335581 -410.38313 0 1427600 -410.38314 -410.38314 0.93012476 1.3127402 0.91605187 0.56158223 -410.38314 0 1427700 -410.38314 -410.38314 0.10443228 0.16065334 0.04908044 0.10356308 -410.38314 0 1427800 -410.38314 -410.38314 0.020162166 0.014001162 0.025753283 0.020732054 -410.38314 0 1427900 -410.38314 -410.38314 7.7233424e-09 1.2349086e-07 -9.4659407e-08 -5.6614241e-09 -410.38314 0 1427971 -410.38314 -410.38314 -8.5039932e-08 -6.8101395e-08 1.1557544e-08 -1.9857594e-07 -410.38314 0 Loop time of 0.527087 on 1 procs for 553 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 = -410.381678349 -410.383135098 -410.383135098 Force two-norm initial, final = 0.553364 1.80937e-10 Force max component initial, final = 0.437103 1.69901e-10 Final line search alpha, max atom move = 1 1.69901e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43118 | 0.43118 | 0.43118 | 0.0 | 81.80 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 4.50 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.13 Other | | 0.05371 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1427971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427971 -410.41524 -410.41524 -102.6789 289.32401 -225.92378 -371.43693 -410.41524 0 1428000 -410.41599 -410.41599 6.6162465 8.0230456 3.2570394 8.5686545 -410.41599 0 1428100 -410.41604 -410.41604 1.5140267 -0.29349329 3.8154461 1.0201272 -410.41604 0 1428200 -410.41604 -410.41604 2.2830498 4.9340053 2.3402834 -0.42513943 -410.41604 0 1428300 -410.41604 -410.41604 0.4929959 1.0846037 0.57431177 -0.17992772 -410.41604 0 1428400 -410.41604 -410.41604 0.038243715 -0.037976759 -0.037863883 0.19057179 -410.41604 0 1428500 -410.41604 -410.41604 0.00038032684 0.0025021034 -0.0038454237 0.0024843009 -410.41604 0 1428600 -410.41604 -410.41604 1.1140431e-05 1.0949865e-05 1.114122e-05 1.1330208e-05 -410.41604 0 1428700 -410.41604 -410.41604 1.0162031e-06 1.0797223e-06 1.4186464e-06 5.5024051e-07 -410.41604 0 1428766 -410.41604 -410.41604 -7.4825521e-08 -5.5491171e-08 -5.906273e-08 -1.0992266e-07 -410.41604 0 Loop time of 0.756911 on 1 procs for 795 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 = -410.415235146 -410.416041686 -410.416041686 Force two-norm initial, final = 0.458927 1.17018e-10 Force max component initial, final = 0.317713 9.40343e-11 Final line search alpha, max atom move = 1 9.40343e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63382 | 0.63382 | 0.63382 | 0.0 | 83.74 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.22 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 3.30 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.13 Other | | 0.08011 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1428766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428766 -410.43045 -410.43045 -24.619786 278.59975 -208.18944 -144.26967 -410.43045 0 1428800 -410.43063 -410.43063 5.2993743 3.7916952 7.1831094 4.9233182 -410.43063 0 1428900 -410.43064 -410.43064 0.54501441 1.8715762 -0.98232107 0.74578811 -410.43064 0 1429000 -410.43064 -410.43064 0.051148692 -0.30307102 0.23108364 0.22543346 -410.43064 0 1429100 -410.43064 -410.43064 0.11702139 1.4462261 -0.72327289 -0.37188909 -410.43064 0 1429200 -410.43064 -410.43064 0.26043823 0.1108797 0.64793734 0.022497639 -410.43064 0 1429300 -410.43064 -410.43064 -0.0012112543 -0.20680734 -0.053341338 0.25651492 -410.43064 0 1429400 -410.43064 -410.43064 0.0099887773 0.057312984 0.010604564 -0.037951217 -410.43064 0 1429500 -410.43064 -410.43064 -7.0135969e-05 0.00044162535 -0.00064181783 -1.0215435e-05 -410.43064 0 1429566 -410.43064 -410.43064 1.8531386e-06 1.0268192e-06 2.1293187e-06 2.4032779e-06 -410.43064 0 Loop time of 0.779371 on 1 procs for 800 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 = -410.430452533 -410.430640377 -410.430640377 Force two-norm initial, final = 0.32528 1.48665e-08 Force max component initial, final = 0.238281 3.45672e-09 Final line search alpha, max atom move = 1 3.45672e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65516 | 0.65516 | 0.65516 | 0.0 | 84.06 Neigh | 0.013769 | 0.013769 | 0.013769 | 0.0 | 1.77 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 3.28 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.14 Other | | 0.08362 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1429566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429566 -410.42131 -410.42131 73.119801 243.98391 -171.67438 147.04987 -410.42131 0 1429600 -410.42148 -410.42148 -19.064577 -13.499948 -27.562908 -16.130876 -410.42148 0 1429700 -410.42149 -410.42149 -0.42165331 -2.6012469 0.56646107 0.76982587 -410.42149 0 1429800 -410.42149 -410.42149 -1.0077743 -1.2136349 0.68256661 -2.4922546 -410.42149 0 1429900 -410.42149 -410.42149 -0.39516774 -1.0521746 -0.65393072 0.52060207 -410.42149 0 1430000 -410.42149 -410.42149 -0.0034379282 -0.46872082 0.011388785 0.44701825 -410.42149 0 1430100 -410.42149 -410.42149 0.06812209 0.071434536 0.07881499 0.054116746 -410.42149 0 1430200 -410.42149 -410.42149 0.0045377607 -0.032614053 0.0038662561 0.042361079 -410.42149 0 1430274 -410.42149 -410.42149 0.0033888354 0.002601891 0.0039259809 0.0036386345 -410.42149 0 Loop time of 0.666496 on 1 procs for 708 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 = -410.42131429 -410.421492488 -410.421492488 Force two-norm initial, final = 0.288649 1.08193e-05 Force max component initial, final = 0.20867 3.35849e-06 Final line search alpha, max atom move = 1 3.35849e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56728 | 0.56728 | 0.56728 | 0.0 | 85.11 Neigh | 0.0046787 | 0.0046787 | 0.0046787 | 0.0 | 0.70 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 3.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.07193 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1430274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430274 -410.38568 -410.38568 173.40714 184.35905 -123.49288 459.35524 -410.38568 0 1430300 -410.3867 -410.3867 -2.8929624 15.028462 -4.5719591 -19.13539 -410.3867 0 1430400 -410.38679 -410.38679 0.10714729 -0.23420223 0.85383153 -0.29818741 -410.38679 0 1430500 -410.3868 -410.3868 0.97355626 3.0423241 0.28820304 -0.40985836 -410.3868 0 1430600 -410.3868 -410.3868 0.27858203 -0.034526608 0.80934299 0.060929698 -410.3868 0 1430700 -410.3868 -410.3868 -0.0023826417 0.014639576 -0.086701196 0.064913695 -410.3868 0 1430800 -410.3868 -410.3868 0.0028740426 0.0051709399 0.0017085132 0.0017426748 -410.3868 0 1430900 -410.3868 -410.3868 2.2223912e-06 5.8422774e-05 -2.1489472e-05 -3.0266129e-05 -410.3868 0 1431000 -410.3868 -410.3868 -9.1750455e-08 -1.3508892e-06 -1.1867938e-06 2.2624316e-06 -410.3868 0 1431071 -410.3868 -410.3868 -7.2758968e-08 -6.5974433e-08 -8.3218573e-08 -6.9083898e-08 -410.3868 0 Loop time of 0.798308 on 1 procs for 797 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 = -410.385675097 -410.386795769 -410.386795769 Force two-norm initial, final = 0.456784 1.08511e-10 Force max component initial, final = 0.392891 7.11965e-11 Final line search alpha, max atom move = 1 7.11965e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 82.14 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 3.46 Comm | 0.025711 | 0.025711 | 0.025711 | 0.0 | 3.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.13 Other | | 0.08805 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1431071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431071 -410.3262 -410.3262 258.40937 105.63049 -73.553508 743.15113 -410.3262 0 1431100 -410.32883 -410.32883 -34.156337 37.298307 -105.46316 -34.304157 -410.32883 0 1431200 -410.32897 -410.32897 1.5580431 1.8340264 0.91307841 1.9270244 -410.32897 0 1431300 -410.32897 -410.32897 0.0054100246 0.099022731 -0.038959908 -0.043832749 -410.32897 0 1431400 -410.32897 -410.32897 0.18688698 -0.066893705 -0.11483628 0.74239094 -410.32897 0 1431500 -410.32897 -410.32897 0.012877686 -0.032237775 0.051911348 0.018959485 -410.32897 0 1431600 -410.32897 -410.32897 0.00050274373 0.00079936529 0.00044380778 0.00026505811 -410.32897 0 1431700 -410.32897 -410.32897 4.6382174e-07 -1.6765806e-06 5.664426e-07 2.5016032e-06 -410.32897 0 1431800 -410.32897 -410.32897 -1.7789431e-07 1.3264031e-06 -1.8060924e-06 -5.3993584e-08 -410.32897 0 1431894 -410.32897 -410.32897 9.8586543e-09 1.0641223e-08 5.9983797e-09 1.293636e-08 -410.32897 0 Loop time of 0.831622 on 1 procs for 823 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 = -410.326196394 -410.328973225 -410.328973225 Force two-norm initial, final = 0.680959 1.55456e-11 Force max component initial, final = 0.635709 1.10645e-11 Final line search alpha, max atom move = 1 1.10645e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6762 | 0.6762 | 0.6762 | 0.0 | 81.31 Neigh | 0.027821 | 0.027821 | 0.027821 | 0.0 | 3.35 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 3.23 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.12 Other | | 0.0996 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 52 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 : 1431894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431894 -410.24908 -410.24908 314.73762 17.296251 -31.821413 958.73801 -410.24908 0 1431900 -410.25237 -410.25237 8.2505627 17.708872 20.0358 -12.992984 -410.25237 0 1432000 -410.25356 -410.25356 5.1753813 -1.742114 12.062369 5.2058889 -410.25356 0 1432100 -410.25356 -410.25356 2.1790434 1.7016389 3.0504586 1.7850327 -410.25356 0 1432200 -410.25356 -410.25356 0.071156376 0.19717775 -0.080349544 0.09664092 -410.25356 0 1432295 -410.25356 -410.25356 0.00137781 0.0018388021 0.0012759167 0.0010187113 -410.25356 0 Loop time of 0.406136 on 1 procs for 401 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 = -410.249083542 -410.253563927 -410.253563927 Force two-norm initial, final = 0.867937 3.56203e-06 Force max component initial, final = 0.82029 1.57388e-06 Final line search alpha, max atom move = 1 1.57388e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32593 | 0.32593 | 0.32593 | 0.0 | 80.25 Neigh | 0.024123 | 0.024123 | 0.024123 | 0.0 | 5.94 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.41 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.04163 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1432295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432295 -410.16163 -410.16163 337.95201 -71.223703 -6.023323 1091.1031 -410.16163 0 1432300 -410.1658 -410.1658 -286.07277 -187.21116 -291.92718 -379.07996 -410.1658 0 1432400 -410.16726 -410.16726 -7.2619233 13.611056 -26.19838 -9.1984463 -410.16726 0 1432500 -410.16727 -410.16727 0.31179667 0.46375902 -0.15488305 0.62651405 -410.16727 0 1432600 -410.16727 -410.16727 -0.96963886 0.034357527 -0.94628749 -1.9969866 -410.16727 0 1432700 -410.16727 -410.16727 0.15204719 0.26989965 0.23632718 -0.050085264 -410.16727 0 1432800 -410.16727 -410.16727 -9.7272102e-06 -0.00013856527 0.00018920879 -7.982515e-05 -410.16727 0 1432900 -410.16727 -410.16727 -1.1179525e-07 4.4162935e-07 -1.1626196e-07 -6.6075315e-07 -410.16727 0 1432985 -410.16727 -410.16727 3.3726283e-08 3.6130876e-08 5.4559746e-08 1.0488226e-08 -410.16727 0 Loop time of 0.708783 on 1 procs for 690 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 = -410.1616274 -410.167274077 -410.167274077 Force two-norm initial, final = 0.989242 7.90003e-11 Force max component initial, final = 0.933764 4.67039e-11 Final line search alpha, max atom move = 1 4.67039e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56029 | 0.56029 | 0.56029 | 0.0 | 79.05 Neigh | 0.038037 | 0.038037 | 0.038037 | 0.0 | 5.37 Comm | 0.03947 | 0.03947 | 0.03947 | 0.0 | 5.57 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.07001 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1432985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432985 -410.07038 -410.07038 336.65993 -146.51067 3.3189375 1153.1715 -410.07038 0 1433000 -410.07578 -410.07578 -29.286934 -117.58198 12.845006 16.876176 -410.07578 0 1433100 -410.07648 -410.07648 -7.4490419 -5.0713532 -1.53307 -15.742702 -410.07648 0 1433200 -410.07649 -410.07649 1.0618615 0.80187308 0.91158099 1.4721306 -410.07649 0 1433300 -410.07649 -410.07649 -1.3549011 -1.8967916 -0.054958324 -2.1129534 -410.07649 0 1433400 -410.07649 -410.07649 -0.056676152 -0.01593882 -0.098334756 -0.055754881 -410.07649 0 1433500 -410.07649 -410.07649 -0.0032915495 -0.0027359768 -0.0036426534 -0.0034960184 -410.07649 0 1433600 -410.07649 -410.07649 -2.5740423e-05 -2.8187124e-05 -2.0738028e-05 -2.8296119e-05 -410.07649 0 1433700 -410.07649 -410.07649 1.0062129e-07 2.595005e-07 1.8201602e-07 -1.3965266e-07 -410.07649 0 1433797 -410.07649 -410.07649 -8.7628555e-10 -1.9348581e-09 -6.1848173e-09 5.4908187e-09 -410.07649 0 Loop time of 0.856981 on 1 procs for 812 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 = -410.070379826 -410.07648638 -410.07648638 Force two-norm initial, final = 1.05008 1.3594e-11 Force max component initial, final = 0.987139 5.29559e-12 Final line search alpha, max atom move = 1 5.29559e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70702 | 0.70702 | 0.70702 | 0.0 | 82.50 Neigh | 0.03534 | 0.03534 | 0.03534 | 0.0 | 4.12 Comm | 0.028311 | 0.028311 | 0.028311 | 0.0 | 3.30 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.12 Other | | 0.08509 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 69 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 : 1433797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433797 -409.98079 -409.98079 327.24167 -188.70608 6.5546982 1163.8764 -409.98079 0 1433800 -409.98236 -409.98236 760.04497 579.35419 -64.830156 1765.6109 -409.98236 0 1433900 -409.98676 -409.98676 3.5133436 2.1134614 0.12548662 8.3010828 -409.98676 0 1434000 -409.98676 -409.98676 2.1686994 -0.37655377 5.500856 1.3817961 -409.98676 0 1434100 -409.98677 -409.98677 2.5650793 0.55332819 1.7803606 5.3615491 -409.98677 0 1434200 -409.98677 -409.98677 0.17524974 -0.41979019 0.40452465 0.54101476 -409.98677 0 1434300 -409.98677 -409.98677 -0.0088898079 -0.011472814 -0.0076615185 -0.0075350908 -409.98677 0 1434400 -409.98677 -409.98677 -6.7461743e-06 8.7980262e-06 4.6703034e-05 -7.5739583e-05 -409.98677 0 1434471 -409.98677 -409.98677 -1.4175979e-06 -6.7970723e-07 1.0572296e-05 -1.4145383e-05 -409.98677 0 Loop time of 0.721874 on 1 procs for 674 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 = -409.980785632 -409.986766773 -409.986766773 Force two-norm initial, final = 1.06237 3.49703e-08 Force max component initial, final = 0.996569 1.21096e-08 Final line search alpha, max atom move = 1 1.21096e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58964 | 0.58964 | 0.58964 | 0.0 | 81.68 Neigh | 0.036212 | 0.036212 | 0.036212 | 0.0 | 5.02 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 3.20 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.12 Other | | 0.07196 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1434471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434471 -409.89744 -409.89744 319.20184 -186.5372 14.273957 1129.8688 -409.89744 0 1434500 -409.90262 -409.90262 -88.886682 -216.00054 6.3195749 -56.979079 -409.90262 0 1434600 -409.90285 -409.90285 -0.10081386 3.9337021 -5.558573 1.3224293 -409.90285 0 1434700 -409.90286 -409.90286 -0.35724444 -2.1794475 -0.59233364 1.7000478 -409.90286 0 1434800 -409.90286 -409.90286 0.12003428 -0.52875512 -1.0725232 1.9613812 -409.90286 0 1434900 -409.90286 -409.90286 0.046761122 -0.016217119 -0.14483636 0.30133684 -409.90286 0 1435000 -409.90286 -409.90286 0.11806228 0.15412057 0.053575393 0.14649089 -409.90286 0 1435065 -409.90286 -409.90286 -0.058469042 -0.026159236 -0.077479038 -0.071768852 -409.90286 0 Loop time of 0.622215 on 1 procs for 594 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 = -409.897437251 -409.902862499 -409.902862499 Force two-norm initial, final = 1.02926 9.46508e-05 Force max component initial, final = 0.967713 6.63758e-05 Final line search alpha, max atom move = 1 6.63758e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 79.42 Neigh | 0.043916 | 0.043916 | 0.043916 | 0.0 | 7.06 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 3.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.06201 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 87 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 : 1435065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435065 -409.82396 -409.82396 305.95618 -154.44049 23.336685 1048.9723 -409.82396 0 1435100 -409.8283 -409.8283 -13.388268 -30.770751 -1.3321089 -8.0619441 -409.8283 0 1435200 -409.82849 -409.82849 -0.69445596 -4.384498 1.1885838 1.1125464 -409.82849 0 1435300 -409.8285 -409.8285 0.088535549 -0.053853503 -0.094448541 0.41390869 -409.8285 0 1435400 -409.8285 -409.8285 0.387258 0.24739329 0.21880272 0.69557798 -409.8285 0 1435500 -409.8285 -409.8285 0.0012887383 -0.002037878 0.0046569146 0.0012471782 -409.8285 0 1435600 -409.8285 -409.8285 7.1419434e-05 8.2062875e-05 6.8611282e-05 6.3584146e-05 -409.8285 0 1435700 -409.8285 -409.8285 2.0485301e-05 2.6860135e-05 1.6237231e-05 1.8358536e-05 -409.8285 0 1435800 -409.8285 -409.8285 2.6195577e-08 3.6106006e-08 1.9789804e-08 2.2690923e-08 -409.8285 0 1435838 -409.8285 -409.8285 -2.3130147e-08 8.1104412e-09 -2.6769165e-08 -5.0731716e-08 -409.8285 0 Loop time of 0.77141 on 1 procs for 773 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 = -409.823958108 -409.828496138 -409.828496138 Force two-norm initial, final = 0.95127 5.05959e-11 Force max component initial, final = 0.898677 4.3457e-11 Final line search alpha, max atom move = 1 4.3457e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63332 | 0.63332 | 0.63332 | 0.0 | 82.10 Neigh | 0.032048 | 0.032048 | 0.032048 | 0.0 | 4.15 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 3.30 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.12 Other | | 0.07947 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 58 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 : 1435838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435838 -409.76237 -409.76237 275.3655 -117.75626 23.036427 920.81634 -409.76237 0 1435900 -409.76574 -409.76574 51.641491 56.770781 38.209174 59.944517 -409.76574 0 1436000 -409.7658 -409.7658 -1.9438029 0.22021145 -6.4847966 0.43317659 -409.7658 0 1436100 -409.7658 -409.7658 -0.31700779 -2.6061075 2.3847228 -0.72963863 -409.7658 0 1436200 -409.7658 -409.7658 -0.27944964 -0.2994773 0.25028161 -0.78915322 -409.7658 0 1436289 -409.7658 -409.7658 0.0058243449 -0.0053009761 0.030713851 -0.0079398402 -409.7658 0 Loop time of 0.486841 on 1 procs for 451 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 = -409.762367743 -409.765800448 -409.765800448 Force two-norm initial, final = 0.831889 2.78768e-05 Force max component initial, final = 0.789101 2.63268e-05 Final line search alpha, max atom move = 1 2.63268e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3854 | 0.3854 | 0.3854 | 0.0 | 79.16 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 7.59 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04726 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1436289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436289 -409.71284 -409.71284 226.6318 -89.792927 10.786193 758.90213 -409.71284 0 1436300 -409.71474 -409.71474 33.851598 6.0245626 35.795552 59.73468 -409.71474 0 1436400 -409.71515 -409.71515 -0.63519918 -0.1134558 -0.47604226 -1.3160995 -409.71515 0 1436500 -409.71515 -409.71515 0.42580398 0.2030074 0.66337208 0.41103247 -409.71515 0 1436600 -409.71515 -409.71515 0.27417595 0.022420679 0.71181677 0.088290413 -409.71515 0 1436700 -409.71515 -409.71515 -0.0016117872 -0.0056908654 0.0082025193 -0.0073470155 -409.71515 0 1436800 -409.71515 -409.71515 -0.0037451474 -0.010468523 0.001351649 -0.0021185686 -409.71515 0 1436900 -409.71515 -409.71515 -1.4269075e-05 -8.7955902e-06 -2.0143653e-05 -1.3867981e-05 -409.71515 0 1437000 -409.71515 -409.71515 3.7195273e-08 4.8781786e-08 4.0095056e-08 2.2708977e-08 -409.71515 0 1437100 -409.71515 -409.71515 1.3078359e-08 4.2507933e-08 -8.5861947e-09 5.3133399e-09 -409.71515 0 1437123 -409.71515 -409.71515 1.6158236e-08 1.6579437e-08 1.1099924e-08 2.0795347e-08 -409.71515 0 Loop time of 0.788231 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 = -409.712838068 -409.715149143 -409.715149143 Force two-norm initial, final = 0.68417 2.53442e-11 Force max component initial, final = 0.650512 1.78237e-11 Final line search alpha, max atom move = 1 1.78237e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65178 | 0.65178 | 0.65178 | 0.0 | 82.69 Neigh | 0.02643 | 0.02643 | 0.02643 | 0.0 | 3.35 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 3.36 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.13 Other | | 0.08236 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 55 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 : 1437123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437123 -409.67471 -409.67471 173.65058 -60.892708 -2.8285417 584.67299 -409.67471 0 1437200 -409.67607 -409.67607 7.900466 9.3644507 12.219618 2.1173291 -409.67607 0 1437300 -409.67608 -409.67608 -0.25934843 1.5087906 -0.17988617 -2.1069497 -409.67608 0 1437400 -409.67608 -409.67608 -0.028711064 0.0045114893 0.0085497779 -0.099194459 -409.67608 0 1437500 -409.67608 -409.67608 0.057501697 -0.0020103237 0.12321037 0.051305043 -409.67608 0 1437600 -409.67608 -409.67608 -8.1850992e-05 0.0013937645 -0.00027521737 -0.0013641001 -409.67608 0 1437700 -409.67608 -409.67608 -3.2001505e-06 -4.3967372e-06 -1.9544442e-06 -3.2492701e-06 -409.67608 0 1437800 -409.67608 -409.67608 -2.3535504e-08 -2.7772933e-08 -1.4085786e-08 -2.8747795e-08 -409.67608 0 1437834 -409.67608 -409.67608 -4.4899112e-09 1.5569764e-09 5.517512e-09 -2.0544222e-08 -409.67608 0 Loop time of 0.682733 on 1 procs for 711 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 = -409.674714899 -409.676081776 -409.676081776 Force two-norm initial, final = 0.525994 2.7306e-11 Force max component initial, final = 0.501272 1.76126e-11 Final line search alpha, max atom move = 1 1.76126e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.564 | 0.564 | 0.564 | 0.0 | 82.61 Neigh | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.33 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 3.34 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.13 Other | | 0.07212 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1437834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437834 -409.6479 -409.6479 123.60866 -28.793745 -8.7119135 408.33163 -409.6479 0 1437900 -409.64855 -409.64855 -2.7872142 -5.2218315 -2.8670201 -0.27279097 -409.64855 0 1438000 -409.64856 -409.64856 -2.3340377 -0.44301255 -5.4366079 -1.1224927 -409.64856 0 1438100 -409.64856 -409.64856 -3.5977502 -3.4879194 -2.6810645 -4.6242667 -409.64856 0 1438200 -409.64856 -409.64856 -0.27145786 -0.41546737 0.077331601 -0.47623781 -409.64856 0 1438300 -409.64856 -409.64856 -0.15523381 -0.19925957 -0.15063104 -0.1158108 -409.64856 0 1438400 -409.64856 -409.64856 0.00012664876 0.00046265377 0.004820638 -0.0049033455 -409.64856 0 1438500 -409.64856 -409.64856 0.0048689984 0.0062565127 0.0033568198 0.0049936627 -409.64856 0 1438600 -409.64856 -409.64856 0.00016209438 0.00018233375 0.00015286208 0.0001510873 -409.64856 0 1438700 -409.64856 -409.64856 -4.0949195e-09 -7.0850163e-09 -5.2525084e-09 5.27662e-11 -409.64856 0 1438705 -409.64856 -409.64856 -3.5747081e-10 -1.10612e-09 4.7433185e-09 -4.7096109e-09 -409.64856 0 Loop time of 0.843229 on 1 procs for 871 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 = -409.64789628 -409.648563125 -409.648563125 Force two-norm initial, final = 0.36625 1.54773e-11 Force max component initial, final = 0.350142 4.06791e-12 Final line search alpha, max atom move = 1 4.06791e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7039 | 0.7039 | 0.7039 | 0.0 | 83.48 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.36 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 3.32 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.13 Other | | 0.09012 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1438705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438705 -409.63317 -409.63317 72.734636 -4.1069244 -8.6164819 230.92731 -409.63317 0 1438800 -409.63338 -409.63338 2.1627486 0.95071344 2.8115586 2.7259738 -409.63338 0 1438900 -409.63338 -409.63338 0.57441209 0.58666554 0.23003482 0.9065359 -409.63338 0 1439000 -409.63338 -409.63338 0.18429598 0.15672656 0.14331329 0.2528481 -409.63338 0 1439100 -409.63338 -409.63338 0.15104941 0.18771383 0.22007225 0.045362159 -409.63338 0 1439200 -409.63338 -409.63338 0.0054763224 0.010975573 0.0061696683 -0.00071627429 -409.63338 0 1439300 -409.63338 -409.63338 7.5166245e-05 0.00063156386 -0.00032170241 -8.4362715e-05 -409.63338 0 1439400 -409.63338 -409.63338 8.523753e-07 2.1270481e-06 -1.6007716e-06 2.0308494e-06 -409.63338 0 1439481 -409.63338 -409.63338 -1.3096107e-08 -3.5951919e-08 -2.185824e-08 1.8521838e-08 -409.63338 0 Loop time of 0.735658 on 1 procs for 776 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 = -409.63316521 -409.633379044 -409.633379044 Force two-norm initial, final = 0.206594 4.50865e-11 Force max component initial, final = 0.198042 3.08344e-11 Final line search alpha, max atom move = 1 3.08344e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61869 | 0.61869 | 0.61869 | 0.0 | 84.10 Neigh | 0.013496 | 0.013496 | 0.013496 | 0.0 | 1.83 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 3.29 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.13 Other | | 0.07816 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1439481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439481 -409.63143 -409.63143 20.876671 14.757357 -6.6691654 54.54182 -409.63143 0 1439500 -409.63145 -409.63145 1.0567574 -1.623838 -6.3524548 11.146565 -409.63145 0 1439600 -409.63145 -409.63145 0.36990275 0.37414025 -1.2488167 1.9843847 -409.63145 0 1439700 -409.63145 -409.63145 0.0092359012 0.077639533 0.042654395 -0.092586224 -409.63145 0 1439800 -409.63145 -409.63145 -0.0024301729 -0.0012583373 -0.0033130164 -0.002719165 -409.63145 0 1439900 -409.63145 -409.63145 1.986582e-07 1.5726079e-07 3.8270017e-07 5.601362e-08 -409.63145 0 1439981 -409.63145 -409.63145 2.7291403e-09 6.4602301e-09 2.5805841e-09 -8.5339334e-10 -409.63145 0 Loop time of 0.479417 on 1 procs for 500 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 = -409.631434918 -409.631452844 -409.631452844 Force two-norm initial, final = 0.0514672 1.23524e-11 Force max component initial, final = 0.0467779 5.54068e-12 Final line search alpha, max atom move = 1 5.54068e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40755 | 0.40755 | 0.40755 | 0.0 | 85.01 Neigh | 0.0031092 | 0.0031092 | 0.0031092 | 0.0 | 0.65 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.13 Other | | 0.05228 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1439981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439981 -409.64269 -409.64269 -31.288317 29.196255 -4.0459485 -119.01526 -409.64269 0 1440000 -409.64277 -409.64277 1.9279202 -2.9976953 21.544583 -12.763127 -409.64277 0 1440100 -409.64277 -409.64277 0.46707071 0.68921531 0.18952682 0.52247002 -409.64277 0 1440200 -409.64278 -409.64278 0.35147032 0.96518076 -0.71395297 0.80318316 -409.64278 0 1440300 -409.64278 -409.64278 0.45037269 0.27502451 0.8682119 0.20788166 -409.64278 0 1440400 -409.64278 -409.64278 0.80176474 0.46259155 0.87011499 1.0725877 -409.64278 0 1440500 -409.64278 -409.64278 0.0070873556 0.023475384 -0.017843595 0.015630278 -409.64278 0 1440600 -409.64278 -409.64278 0.00073175867 0.001524014 0.00057960979 9.165224e-05 -409.64278 0 1440700 -409.64278 -409.64278 -0.0027214682 -0.0030841265 -0.0024496155 -0.0026306625 -409.64278 0 1440733 -409.64278 -409.64278 2.0566158e-07 7.5247375e-06 7.0112554e-06 -1.3919008e-05 -409.64278 0 Loop time of 0.74764 on 1 procs for 752 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.642693559 -409.642775444 -409.642775444 Force two-norm initial, final = 0.111779 4.01346e-08 Force max component initial, final = 0.102076 1.19381e-08 Final line search alpha, max atom move = 1 1.19381e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 85.61 Neigh | 0.0042536 | 0.0042536 | 0.0042536 | 0.0 | 0.57 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 3.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.12 Other | | 0.07884 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1440733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440733 -409.66583 -409.66583 -83.757964 41.016187 -1.1543691 -291.13571 -409.66583 0 1440800 -409.66622 -409.66622 4.5143153 3.3097542 6.0675749 4.1656169 -409.66622 0 1440900 -409.66623 -409.66623 0.0617355 0.073479956 -0.41598641 0.52771296 -409.66623 0 1441000 -409.66623 -409.66623 -0.009997913 -0.020650453 -0.018286243 0.0089429576 -409.66623 0 1441100 -409.66623 -409.66623 4.0670588e-05 -0.00082632939 0.0010653393 -0.00011699813 -409.66623 0 1441157 -409.66623 -409.66623 -1.297216e-05 -0.00012166715 9.9238904e-05 -1.6488229e-05 -409.66623 0 Loop time of 0.444687 on 1 procs for 424 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 = -409.665832245 -409.666229864 -409.666229864 Force two-norm initial, final = 0.26489 1.99583e-07 Force max component initial, final = 0.24969 1.04335e-07 Final line search alpha, max atom move = 1 1.04335e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35262 | 0.35262 | 0.35262 | 0.0 | 79.30 Neigh | 0.03439 | 0.03439 | 0.03439 | 0.0 | 7.73 Comm | 0.013953 | 0.013953 | 0.013953 | 0.0 | 3.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.04312 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1441157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441157 -409.69971 -409.69971 -136.2427 58.829234 -1.7513643 -465.80597 -409.69971 0 1441200 -409.70063 -409.70063 14.977594 27.983512 18.171852 -1.2225819 -409.70063 0 1441300 -409.70068 -409.70068 1.5456705 0.95347245 7.1143625 -3.4308236 -409.70068 0 1441400 -409.70068 -409.70068 0.10251182 -0.88709144 0.47931273 0.71531417 -409.70068 0 1441500 -409.70068 -409.70068 0.031459056 -0.77516115 0.2186171 0.65092123 -409.70068 0 1441600 -409.70068 -409.70068 -0.023767763 -0.023647989 -0.0067471287 -0.040908171 -409.70068 0 1441700 -409.70068 -409.70068 -7.569803e-05 8.4166504e-05 -9.7230069e-05 -0.00021403052 -409.70068 0 1441800 -409.70068 -409.70068 -5.5742918e-07 -4.9997281e-07 -5.0157259e-07 -6.7074214e-07 -409.70068 0 1441870 -409.70068 -409.70068 -1.8174767e-08 -4.5331895e-08 -2.7066267e-08 1.787386e-08 -409.70068 0 Loop time of 0.699288 on 1 procs for 713 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 = -409.69971177 -409.70067705 -409.70067705 Force two-norm initial, final = 0.421169 7.39426e-11 Force max component initial, final = 0.399462 3.88683e-11 Final line search alpha, max atom move = 1 3.88683e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57025 | 0.57025 | 0.57025 | 0.0 | 81.55 Neigh | 0.03268 | 0.03268 | 0.03268 | 0.0 | 4.67 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 3.40 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.13 Other | | 0.07158 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 135.259 Neighbor list builds = 64 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 : 1441870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441870 -409.74424 -409.74424 -193.97537 76.262896 -10.378943 -647.81005 -409.74424 0 1441900 -409.74592 -409.74592 -28.015838 -16.943687 -34.691724 -32.412104 -409.74592 0 1442000 -409.74605 -409.74605 -0.0080743044 0.28104653 -0.016238718 -0.28903073 -409.74605 0 1442100 -409.74605 -409.74605 -2.2320694 -4.3163158 -0.53761965 -1.8422728 -409.74605 0 1442200 -409.74605 -409.74605 -0.4919846 -0.0049117513 -0.75922389 -0.71181816 -409.74605 0 1442300 -409.74605 -409.74605 -0.00072006391 0.03486624 0.05046083 -0.087487261 -409.74605 0 1442400 -409.74605 -409.74605 0.00075071924 -2.9530232e-05 0.0010977079 0.00118398 -409.74605 0 1442420 -409.74605 -409.74605 -3.5717947e-05 -0.00035172514 -0.00014386082 0.00038843211 -409.74605 0 Loop time of 0.558541 on 1 procs for 550 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 = -409.74423624 -409.746053122 -409.746053122 Force two-norm initial, final = 0.583359 5.42951e-07 Force max component initial, final = 0.555471 3.3309e-07 Final line search alpha, max atom move = 1 3.3309e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44496 | 0.44496 | 0.44496 | 0.0 | 79.67 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 4.81 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 3.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.06802 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1442420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442420 -409.80044 -409.80044 -255.98895 85.708956 -24.594581 -829.08123 -409.80044 0 1442500 -409.80337 -409.80337 -9.2239114 -2.8992669 -2.0334399 -22.739027 -409.80337 0 1442600 -409.80339 -409.80339 -0.64248366 0.92658328 -0.82969375 -2.0243405 -409.80339 0 1442700 -409.80339 -409.80339 -0.91747669 -2.7114782 -0.95758735 0.91663552 -409.80339 0 1442800 -409.80339 -409.80339 -0.045103453 -0.031510574 -0.040897651 -0.062902136 -409.80339 0 1442900 -409.80339 -409.80339 -0.0022916713 0.018935995 -0.0076113605 -0.018199649 -409.80339 0 1443000 -409.80339 -409.80339 -3.6807823e-06 3.8185116e-05 -1.2248295e-05 -3.6979168e-05 -409.80339 0 1443100 -409.80339 -409.80339 -5.4650196e-07 -7.5340857e-07 -3.6511882e-07 -5.2097848e-07 -409.80339 0 1443200 -409.80339 -409.80339 1.98305e-09 1.5086821e-09 6.1215251e-09 -1.6810572e-09 -409.80339 0 1443232 -409.80339 -409.80339 1.630288e-08 2.4343838e-08 4.535219e-09 2.0029582e-08 -409.80339 0 Loop time of 1.03686 on 1 procs for 812 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 = -409.800439998 -409.803386912 -409.803386912 Force two-norm initial, final = 0.744241 2.74991e-11 Force max component initial, final = 0.710769 2.08626e-11 Final line search alpha, max atom move = 1 2.08626e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82831 | 0.82831 | 0.82831 | 0.0 | 79.89 Neigh | 0.036718 | 0.036718 | 0.036718 | 0.0 | 3.54 Comm | 0.040579 | 0.040579 | 0.040579 | 0.0 | 3.91 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.016638 | 0.016638 | 0.016638 | 0.0 | 1.60 Other | | 0.1145 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1443232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443232 -409.86934 -409.86934 -303.90464 102.23041 -32.501163 -981.44316 -409.86934 0 1443300 -409.87346 -409.87346 41.698201 22.336013 42.613871 60.144718 -409.87346 0 1443400 -409.8735 -409.8735 4.4832381 6.548737 6.1702533 0.73072388 -409.8735 0 1443500 -409.8735 -409.8735 1.0642105 1.7706048 -0.31843433 1.7404611 -409.8735 0 1443600 -409.8735 -409.8735 -0.29468088 -0.33173874 -0.35698764 -0.19531625 -409.8735 0 1443700 -409.8735 -409.8735 -0.086045978 -0.029896893 -0.14698294 -0.081258105 -409.8735 0 1443800 -409.8735 -409.8735 -0.00031936608 0.00034616491 -0.00097470149 -0.00032956167 -409.8735 0 1443884 -409.8735 -409.8735 -3.2059508e-06 -7.2086975e-05 -3.8781991e-05 0.00010125111 -409.8735 0 Loop time of 0.650745 on 1 procs for 652 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 = -409.869337511 -409.873501667 -409.873501667 Force two-norm initial, final = 0.880805 1.23152e-07 Force max component initial, final = 0.841176 8.67914e-08 Final line search alpha, max atom move = 1 8.67914e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52196 | 0.52196 | 0.52196 | 0.0 | 80.21 Neigh | 0.050346 | 0.050346 | 0.050346 | 0.0 | 7.74 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 3.13 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05717 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1443884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443884 -409.95031 -409.95031 -326.44502 129.16682 -28.145975 -1080.3559 -409.95031 0 1443900 -409.95488 -409.95488 -32.295733 -67.294173 -11.997192 -17.595835 -409.95488 0 1444000 -409.95549 -409.95549 -1.7580589 -2.8402322 -1.8191054 -0.61483918 -409.95549 0 1444100 -409.9555 -409.9555 0.01188274 0.0042453685 -0.03749131 0.068894162 -409.9555 0 1444200 -409.9555 -409.9555 0.012814265 -0.0043361156 0.0028739541 0.039904955 -409.9555 0 1444300 -409.9555 -409.9555 -0.00047014252 0.0013694894 0.0023432329 -0.0051231498 -409.9555 0 1444400 -409.9555 -409.9555 -2.5032968e-06 1.805242e-05 8.0545881e-06 -3.3616898e-05 -409.9555 0 1444476 -409.9555 -409.9555 2.3060564e-09 1.7710208e-09 -1.5313832e-08 2.0460981e-08 -409.9555 0 Loop time of 0.501157 on 1 procs for 592 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 = -409.950310605 -409.955496366 -409.955496366 Force two-norm initial, final = 0.972079 5.55506e-11 Force max component initial, final = 0.925679 1.75344e-11 Final line search alpha, max atom move = 1 1.75344e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40371 | 0.40371 | 0.40371 | 0.0 | 80.55 Neigh | 0.02899 | 0.02899 | 0.02899 | 0.0 | 5.78 Comm | 0.01759 | 0.01759 | 0.01759 | 0.0 | 3.51 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.05011 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 1444476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444476 -410.04057 -410.04057 -331.85348 146.83653 -18.978004 -1123.419 -410.04057 0 1444500 -410.04599 -410.04599 -75.110821 -73.850468 -74.537725 -76.944271 -410.04599 0 1444600 -410.04641 -410.04641 -23.763842 -10.220439 -38.083634 -22.987455 -410.04641 0 1444700 -410.04642 -410.04642 -0.86226873 -1.195072 3.0213814 -4.4131156 -410.04642 0 1444800 -410.04642 -410.04642 -0.15418729 -0.28590496 -0.29933046 0.12267355 -410.04642 0 1444889 -410.04642 -410.04642 0.00010882204 -0.0041223986 -0.00078091433 0.005229779 -410.04642 0 Loop time of 0.36973 on 1 procs for 413 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 = -410.040573113 -410.046424742 -410.046424742 Force two-norm initial, final = 1.01429 5.91669e-06 Force max component initial, final = 0.962277 4.48052e-06 Final line search alpha, max atom move = 1 4.48052e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27921 | 0.27921 | 0.27921 | 0.0 | 75.52 Neigh | 0.041914 | 0.041914 | 0.041914 | 0.0 | 11.34 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.68 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.11 Other | | 0.03449 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 93 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 : 1444889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444889 -410.1358 -410.1358 -334.81126 130.31915 -14.779505 -1119.9734 -410.1358 0 1444900 -410.14088 -410.14088 94.303695 81.767215 112.04819 89.095681 -410.14088 0 1445000 -410.14189 -410.14189 4.4509063 18.333249 -1.1087523 -3.8717775 -410.14189 0 1445100 -410.1419 -410.1419 -0.37022515 -0.17063258 -0.3336066 -0.60643628 -410.1419 0 1445200 -410.1419 -410.1419 0.067897508 0.070562514 0.084344327 0.048785682 -410.1419 0 1445300 -410.1419 -410.1419 -0.00034170379 -0.0023396631 0.008708335 -0.0073937832 -410.1419 0 1445400 -410.1419 -410.1419 -1.2761539e-06 -3.7390981e-06 -9.8538519e-06 9.7644885e-06 -410.1419 0 1445500 -410.1419 -410.1419 -7.6993287e-09 1.300919e-08 -2.1055138e-08 -1.5052038e-08 -410.1419 0 1445535 -410.1419 -410.1419 -3.9667323e-09 4.6529451e-10 -1.0275371e-08 -2.090121e-09 -410.1419 0 Loop time of 0.521881 on 1 procs for 646 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 = -410.135796202 -410.141903791 -410.141903791 Force two-norm initial, final = 1.01231 1.47331e-11 Force max component initial, final = 0.959033 8.79635e-12 Final line search alpha, max atom move = 1 8.79635e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41906 | 0.41906 | 0.41906 | 0.0 | 80.30 Neigh | 0.033003 | 0.033003 | 0.033003 | 0.0 | 6.32 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.05103 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 74 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 : 1445535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445535 -410.23065 -410.23065 -334.01058 80.784404 -12.327767 -1070.4884 -410.23065 0 1445600 -410.23634 -410.23634 37.108291 23.024012 45.800108 42.500753 -410.23634 0 1445700 -410.23648 -410.23648 -1.0042662 -2.8437802 -3.0692915 2.900273 -410.23648 0 1445800 -410.23649 -410.23649 -0.67988886 -1.4037985 -1.6319672 0.99609916 -410.23649 0 1445900 -410.23649 -410.23649 -0.17222263 -0.20595688 -0.22790157 -0.082809441 -410.23649 0 1446000 -410.23649 -410.23649 -0.21295609 -0.25979561 -0.16642202 -0.21265063 -410.23649 0 1446100 -410.23649 -410.23649 -0.012575363 -0.012399027 -0.010228736 -0.015098325 -410.23649 0 1446200 -410.23649 -410.23649 -0.00054023335 -0.00019603656 -0.0016909724 0.00026630894 -410.23649 0 1446300 -410.23649 -410.23649 -2.6269434e-06 -1.4768313e-05 -1.2582007e-05 1.9469489e-05 -410.23649 0 1446400 -410.23649 -410.23649 -8.5527475e-08 -5.434437e-08 -2.0627413e-07 4.0360714e-09 -410.23649 0 1446463 -410.23649 -410.23649 1.8863289e-10 1.2327509e-09 1.3075316e-09 -1.9743839e-09 -410.23649 0 Loop time of 0.776854 on 1 procs for 928 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 = -410.230649363 -410.236486023 -410.236486023 Force two-norm initial, final = 0.966516 2.80476e-12 Force max component initial, final = 0.916387 1.69052e-12 Final line search alpha, max atom move = 1 1.69052e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63673 | 0.63673 | 0.63673 | 0.0 | 81.96 Neigh | 0.033183 | 0.033183 | 0.033183 | 0.0 | 4.27 Comm | 0.02651 | 0.02651 | 0.02651 | 0.0 | 3.41 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.13 Other | | 0.07926 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 79 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 : 1446463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446463 -410.31869 -410.31869 -315.39918 16.518674 1.3032597 -964.01946 -410.31869 0 1446500 -410.32328 -410.32328 -67.407954 -97.652511 -6.029127 -98.542224 -410.32328 0 1446600 -410.32357 -410.32357 -7.974439 -25.93268 -9.9036183 11.912982 -410.32357 0 1446700 -410.32359 -410.32359 -1.7279725 -0.31231132 0.015604918 -4.8872112 -410.32359 0 1446800 -410.32359 -410.32359 -0.86951481 0.14971952 -1.3882138 -1.3700502 -410.32359 0 1446900 -410.32359 -410.32359 -0.063198176 -0.11712969 -0.042699262 -0.029765573 -410.32359 0 1447000 -410.32359 -410.32359 0.00063613271 -0.020227989 0.01168674 0.010449647 -410.32359 0 1447100 -410.32359 -410.32359 -2.081825e-05 -1.3528162e-05 -2.2984732e-05 -2.5941854e-05 -410.32359 0 1447200 -410.32359 -410.32359 1.0920804e-08 -1.0062198e-06 -1.1288282e-06 2.1678105e-06 -410.32359 0 1447249 -410.32359 -410.32359 -4.879434e-09 -5.4497452e-08 2.0775082e-10 3.96514e-08 -410.32359 0 Loop time of 0.680489 on 1 procs for 786 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 = -410.318692823 -410.323588999 -410.323588999 Force two-norm initial, final = 0.869715 5.96684e-11 Force max component initial, final = 0.825009 4.66183e-11 Final line search alpha, max atom move = 1 4.66183e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52756 | 0.52756 | 0.52756 | 0.0 | 77.53 Neigh | 0.062015 | 0.062015 | 0.062015 | 0.0 | 9.11 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 3.62 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.13 Other | | 0.06526 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1447249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447249 -410.39246 -410.39246 -268.08304 -51.416521 33.923534 -786.75612 -410.39246 0 1447300 -410.39574 -410.39574 6.6637059 9.21804 10.08936 0.68371788 -410.39574 0 1447400 -410.3958 -410.3958 -0.2379958 -1.5685966 -0.8345959 1.6892051 -410.3958 0 1447500 -410.3958 -410.3958 -0.45838561 -2.7217813 2.6070409 -1.2604164 -410.3958 0 1447600 -410.3958 -410.3958 0.054804054 0.014874115 0.015870431 0.13366762 -410.3958 0 1447700 -410.3958 -410.3958 1.1221364e-06 -3.1513686e-05 0.00017418947 -0.00013930938 -410.3958 0 1447800 -410.3958 -410.3958 3.5586486e-06 3.5485129e-06 5.0070991e-06 2.1203337e-06 -410.3958 0 1447895 -410.3958 -410.3958 1.41188e-08 3.1067285e-08 -9.6679159e-10 1.2255907e-08 -410.3958 0 Loop time of 0.516064 on 1 procs for 646 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 = -410.392462325 -410.395801449 -410.395801449 Force two-norm initial, final = 0.712578 3.14418e-11 Force max component initial, final = 0.67313 2.65717e-11 Final line search alpha, max atom move = 1 2.65717e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 82.02 Neigh | 0.023004 | 0.023004 | 0.023004 | 0.0 | 4.46 Comm | 0.017724 | 0.017724 | 0.017724 | 0.0 | 3.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.05129 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1447895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447895 -410.44463 -410.44463 -190.47941 -119.7278 83.949542 -535.65998 -410.44463 0 1447900 -410.44573 -410.44573 -83.396818 226.75735 -167.23178 -309.71602 -410.44573 0 1448000 -410.44623 -410.44623 -1.9322864 -1.2302686 -2.2450646 -2.3215259 -410.44623 0 1448100 -410.44623 -410.44623 -1.2011821 -1.1447828 -1.1096034 -1.3491602 -410.44623 0 1448200 -410.44623 -410.44623 -0.269915 -0.35795781 -0.20261473 -0.24917245 -410.44623 0 1448300 -410.44623 -410.44623 -9.2670274e-05 0.01506473 -0.013898597 -0.0014441435 -410.44623 0 1448400 -410.44623 -410.44623 0.00033911981 0.00028901308 0.0001014328 0.00062691355 -410.44623 0 1448500 -410.44623 -410.44623 3.6004981e-07 8.9739646e-07 -9.0575221e-08 2.7332818e-07 -410.44623 0 1448569 -410.44623 -410.44623 4.4245874e-09 -3.4242332e-08 3.1715945e-08 1.580015e-08 -410.44623 0 Loop time of 0.548614 on 1 procs for 674 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 = -410.444632002 -410.446232474 -410.446232474 Force two-norm initial, final = 0.500859 4.27915e-11 Force max component initial, final = 0.458198 2.92859e-11 Final line search alpha, max atom move = 1 2.92859e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4498 | 0.4498 | 0.4498 | 0.0 | 81.99 Neigh | 0.023862 | 0.023862 | 0.023862 | 0.0 | 4.35 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 3.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.13 Other | | 0.05541 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1448569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448569 -410.47022 -410.47022 -93.144529 -185.23368 142.04273 -236.24263 -410.47022 0 1448600 -410.47058 -410.47058 -1.3046711 -2.9703493 0.10588148 -1.0495456 -410.47058 0 1448700 -410.47059 -410.47059 1.0559831 0.044437143 3.1446975 -0.021185302 -410.47059 0 1448800 -410.4706 -410.4706 0.94623309 -0.062391509 0.41458731 2.4865035 -410.4706 0 1448900 -410.4706 -410.4706 -0.11563788 0.036239134 -0.19528156 -0.18787121 -410.4706 0 1449000 -410.4706 -410.4706 0.015113778 0.015057222 0.020216642 0.01006747 -410.4706 0 1449100 -410.4706 -410.4706 -0.00019210083 7.3183093e-05 0.00031933204 -0.00096881762 -410.4706 0 1449200 -410.4706 -410.4706 -7.3015007e-07 -5.2578308e-06 1.7523263e-06 1.3150543e-06 -410.4706 0 1449260 -410.4706 -410.4706 2.4426048e-08 -2.7636585e-08 1.2472751e-08 8.8441977e-08 -410.4706 0 Loop time of 0.536597 on 1 procs for 691 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 = -410.470222668 -410.470595745 -410.470595745 Force two-norm initial, final = 0.294238 8.86889e-11 Force max component initial, final = 0.202049 7.5644e-11 Final line search alpha, max atom move = 1 7.5644e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45119 | 0.45119 | 0.45119 | 0.0 | 84.08 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 2.14 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 3.35 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.13 Other | | 0.05508 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1449260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449260 -410.46866 -410.46866 3.5137077 -244.07579 195.00445 59.612457 -410.46866 0 1449300 -410.46874 -410.46874 11.30009 13.295873 9.1159117 11.488485 -410.46874 0 1449400 -410.46874 -410.46874 0.40245304 -0.51114319 1.8041691 -0.085666774 -410.46874 0 1449500 -410.46874 -410.46874 -0.09636995 -0.079775585 -0.087532597 -0.12180167 -410.46874 0 1449600 -410.46874 -410.46874 -0.00046717166 -0.00018543108 -0.00072889104 -0.00048719286 -410.46874 0 1449700 -410.46874 -410.46874 1.0295316e-07 1.1925024e-07 2.3177342e-07 -4.2164178e-08 -410.46874 0 1449743 -410.46874 -410.46874 2.79378e-08 5.6566783e-08 -2.2595452e-09 2.9506164e-08 -410.46874 0 Loop time of 0.375301 on 1 procs for 483 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 = -410.468658719 -410.468737804 -410.468737804 Force two-norm initial, final = 0.273291 5.69259e-11 Force max component initial, final = 0.208734 4.8386e-11 Final line search alpha, max atom move = 1 4.8386e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31839 | 0.31839 | 0.31839 | 0.0 | 84.84 Neigh | 0.0050049 | 0.0050049 | 0.0050049 | 0.0 | 1.33 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.13 Other | | 0.03899 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1449743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449743 -410.44391 -410.44391 79.867001 -292.45423 231.65558 300.39965 -410.44391 0 1449800 -410.44442 -410.44442 -13.38016 -48.403313 7.28751 0.97532336 -410.44442 0 1449900 -410.44443 -410.44443 -0.084298806 0.36580871 -0.79772858 0.17902346 -410.44443 0 1450000 -410.44443 -410.44443 -0.24287225 -1.0018264 -0.070930187 0.34413983 -410.44443 0 1450100 -410.44443 -410.44443 -0.72226672 0.22912289 -1.7892084 -0.60671465 -410.44443 0 1450200 -410.44443 -410.44443 0.003814007 0.0093600838 0.0075760456 -0.0054941084 -410.44443 0 1450300 -410.44443 -410.44443 -2.6270623e-06 -0.00033008406 0.0001034991 0.00021870377 -410.44443 0 1450400 -410.44443 -410.44443 -1.1795149e-08 1.5006671e-08 -2.3786085e-07 1.8746873e-07 -410.44443 0 1450500 -410.44443 -410.44443 -8.4114592e-08 5.4869364e-08 4.5797459e-08 -3.530106e-07 -410.44443 0 1450564 -410.44443 -410.44443 1.800945e-09 1.3628259e-09 9.2307716e-09 -5.1907624e-09 -410.44443 0 Loop time of 0.624712 on 1 procs for 821 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 = -410.443907677 -410.444427589 -410.444427589 Force two-norm initial, final = 0.419234 1.30377e-11 Force max component initial, final = 0.256903 7.89321e-12 Final line search alpha, max atom move = 1 7.89321e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53074 | 0.53074 | 0.53074 | 0.0 | 84.96 Neigh | 0.0089722 | 0.0089722 | 0.0089722 | 0.0 | 1.44 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 3.29 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.13 Other | | 0.06347 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1450564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450564 -410.40258 -410.40258 128.78714 -323.90351 246.90525 463.35969 -410.40258 0 1450600 -410.40371 -410.40371 9.2534302 8.4885254 6.97428 12.297485 -410.40371 0 1450700 -410.40374 -410.40374 -0.17530346 -0.06991251 1.7141045 -2.1701024 -410.40374 0 1450800 -410.40374 -410.40374 0.22353045 0.15002048 -0.21644778 0.73701865 -410.40374 0 1450900 -410.40374 -410.40374 0.1586864 0.30813573 -0.29079673 0.45872019 -410.40374 0 1451000 -410.40374 -410.40374 -0.0052655455 0.084635528 -0.0011003468 -0.099331817 -410.40374 0 1451074 -410.40374 -410.40374 0.013104098 0.0062949786 0.0070757515 0.025941565 -410.40374 0 Loop time of 0.420248 on 1 procs for 510 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 = -410.402577655 -410.403741215 -410.403741215 Force two-norm initial, final = 0.545928 2.91151e-05 Force max component initial, final = 0.39629 2.21838e-05 Final line search alpha, max atom move = 1 2.21838e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34574 | 0.34574 | 0.34574 | 0.0 | 82.27 Neigh | 0.016862 | 0.016862 | 0.016862 | 0.0 | 4.01 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 3.42 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.12 Other | | 0.04269 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1451074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451074 -410.44866 -410.44866 -135.84782 -17.682119 69.169144 -459.03048 -410.44866 0 1451100 -410.44978 -410.44978 -1.0459708 -58.605142 0.5429884 54.924241 -410.44978 0 1451200 -410.44985 -410.44985 0.72948101 0.88037405 1.1476422 0.16042682 -410.44985 0 1451300 -410.44985 -410.44985 0.28369821 0.24348614 -0.23505535 0.84266383 -410.44985 0 1451400 -410.44985 -410.44985 0.14464848 0.31564291 -0.052064796 0.17036733 -410.44985 0 1451500 -410.44985 -410.44985 -0.012678382 -0.091328998 -0.19436256 0.24765641 -410.44985 0 1451600 -410.44985 -410.44985 -0.0012114561 -0.00081688374 -0.0014870398 -0.0013304449 -410.44985 0 1451700 -410.44985 -410.44985 -1.3983762e-05 -1.7807675e-05 -1.0203261e-05 -1.3940351e-05 -410.44985 0 1451769 -410.44985 -410.44985 1.6068529e-07 3.918198e-07 4.4475975e-07 -3.5452368e-07 -410.44985 0 Loop time of 0.556715 on 1 procs for 695 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 = -410.448662478 -410.449853051 -410.449853051 Force two-norm initial, final = 0.421744 1.13342e-09 Force max component initial, final = 0.392623 3.80338e-10 Final line search alpha, max atom move = 1 3.80338e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45888 | 0.45888 | 0.45888 | 0.0 | 82.43 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 4.05 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.42 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.13 Other | | 0.05537 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1451769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451769 -410.40314 -410.40314 141.37375 -342.38041 274.98971 491.51194 -410.40314 0 1451800 -410.40441 -410.40441 -17.729786 21.365234 -31.766447 -42.788145 -410.40441 0 1451900 -410.40446 -410.40446 0.97269835 0.97789953 0.5605372 1.3796583 -410.40446 0 1452000 -410.40446 -410.40446 0.024218007 0.027526593 0.02669212 0.018435307 -410.40446 0 1452100 -410.40446 -410.40446 0.0091156811 0.017271051 0.0073226176 0.0027533744 -410.40446 0 1452200 -410.40446 -410.40446 -1.7553877e-08 1.955422e-06 1.5693961e-06 -3.5774798e-06 -410.40446 0 1452290 -410.40446 -410.40446 1.2632992e-08 1.228036e-08 1.2281261e-09 2.439049e-08 -410.40446 0 Loop time of 0.431401 on 1 procs for 521 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 = -410.403144584 -410.404463209 -410.404463209 Force two-norm initial, final = 0.583485 2.51108e-11 Force max component initial, final = 0.420363 2.08572e-11 Final line search alpha, max atom move = 1 2.08572e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 82.58 Neigh | 0.016359 | 0.016359 | 0.016359 | 0.0 | 3.79 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.13 Other | | 0.04347 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1452290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452290 -410.3528 -410.3528 163.30538 -306.93993 253.53702 543.31906 -410.3528 0 1452300 -410.3541 -410.3541 -17.233574 58.12844 -61.533128 -48.296034 -410.3541 0 1452400 -410.35433 -410.35433 -4.2618424 -0.9970596 -3.4668385 -8.3216292 -410.35433 0 1452500 -410.35433 -410.35433 0.032351361 0.49406568 0.34517022 -0.74218181 -410.35433 0 1452600 -410.35433 -410.35433 0.006507738 -0.10854332 0.2074439 -0.079377367 -410.35433 0 1452700 -410.35433 -410.35433 0.00033515445 -0.0048646509 -0.0047602463 0.010630361 -410.35433 0 1452800 -410.35433 -410.35433 -1.5682393e-07 -4.179224e-05 4.2642775e-05 -1.3210067e-06 -410.35433 0 1452900 -410.35433 -410.35433 3.6804878e-08 1.7076318e-08 5.7773589e-09 8.7560958e-08 -410.35433 0 1452904 -410.35433 -410.35433 1.314288e-08 5.2502345e-09 2.0473587e-08 1.370482e-08 -410.35433 0 Loop time of 0.48817 on 1 procs for 614 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 = -410.35280087 -410.354331823 -410.354331823 Force two-norm initial, final = 0.599023 2.41627e-11 Force max component initial, final = 0.464716 1.75112e-11 Final line search alpha, max atom move = 1 1.75112e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40237 | 0.40237 | 0.40237 | 0.0 | 82.42 Neigh | 0.020005 | 0.020005 | 0.020005 | 0.0 | 4.10 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 3.42 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.13 Other | | 0.04835 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1452904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452904 -410.30379 -410.30379 183.0778 -224.11976 221.81853 551.53462 -410.30379 0 1453000 -410.30527 -410.30527 4.6823293 3.4057145 11.119405 -0.47813178 -410.30527 0 1453100 -410.30527 -410.30527 0.54183407 -1.5070151 2.6525678 0.47994954 -410.30527 0 1453200 -410.30527 -410.30527 0.15637019 0.33049093 0.32741966 -0.18880003 -410.30527 0 1453300 -410.30527 -410.30527 0.0046301574 0.014580086 0.0053362849 -0.0060258982 -410.30527 0 1453400 -410.30527 -410.30527 0.010203152 -0.0019743716 0.0064374788 0.026146349 -410.30527 0 1453500 -410.30527 -410.30527 5.8990571e-05 -9.3425765e-07 -8.7409831e-06 0.00018664695 -410.30527 0 1453600 -410.30527 -410.30527 -1.0580278e-07 -2.5908805e-08 -3.5690462e-07 6.5405088e-08 -410.30527 0 1453692 -410.30527 -410.30527 2.5106469e-08 2.6174189e-08 2.0781865e-08 2.8363351e-08 -410.30527 0 Loop time of 0.653353 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 = -410.303794852 -410.305272301 -410.305272301 Force two-norm initial, final = 0.566794 3.83427e-11 Force max component initial, final = 0.471798 2.42604e-11 Final line search alpha, max atom move = 1 2.42604e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54603 | 0.54603 | 0.54603 | 0.0 | 83.57 Neigh | 0.017132 | 0.017132 | 0.017132 | 0.0 | 2.62 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.31 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.13 Other | | 0.06758 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1453692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453692 -410.26062 -410.26062 197.3891 -110.35622 184.04148 518.48204 -410.26062 0 1453700 -410.26152 -410.26152 175.55811 62.132379 201.76278 262.77918 -410.26152 0 1453800 -410.26183 -410.26183 1.0931726 1.5151748 2.0180338 -0.25369085 -410.26183 0 1453900 -410.26184 -410.26184 0.30499014 0.30290516 0.23641844 0.37564681 -410.26184 0 1454000 -410.26184 -410.26184 -0.11425051 -0.072356838 -0.12276988 -0.1476248 -410.26184 0 1454100 -410.26184 -410.26184 -0.00095511605 -0.0012884792 -0.0014685745 -0.00010829446 -410.26184 0 1454200 -410.26184 -410.26184 8.9064571e-08 6.979224e-08 1.5669228e-07 4.0709189e-08 -410.26184 0 1454214 -410.26184 -410.26184 -8.097809e-09 -9.5592505e-09 -6.6261499e-09 -8.1080268e-09 -410.26184 0 Loop time of 0.43214 on 1 procs for 522 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 = -410.260615362 -410.261835161 -410.261835161 Force two-norm initial, final = 0.501438 1.73226e-11 Force max component initial, final = 0.443584 8.18043e-12 Final line search alpha, max atom move = 1 8.18043e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35369 | 0.35369 | 0.35369 | 0.0 | 81.85 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 4.59 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 3.41 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.13 Other | | 0.04323 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1454214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454214 -410.22636 -410.22636 195.32247 -0.75801721 142.46139 444.26403 -410.22636 0 1454300 -410.22719 -410.22719 1.8018826 0.94851944 2.1911082 2.2660202 -410.22719 0 1454400 -410.22719 -410.22719 2.4031087 3.566588 2.2018007 1.4409375 -410.22719 0 1454500 -410.2272 -410.2272 2.1263673 2.4457546 2.382399 1.5509484 -410.2272 0 1454600 -410.2272 -410.2272 0.024110724 -1.5721978 1.6888509 -0.044320954 -410.2272 0 1454700 -410.2272 -410.2272 0.99515691 1.261083 0.41613388 1.3082538 -410.2272 0 1454800 -410.2272 -410.2272 -0.27997681 -0.14596554 -0.34949078 -0.34447411 -410.2272 0 1454900 -410.2272 -410.2272 -0.017392033 -0.3814013 0.064235683 0.26498951 -410.2272 0 1455000 -410.2272 -410.2272 6.5702962e-05 0.0034152346 -0.0042284386 0.0010103129 -410.2272 0 1455100 -410.2272 -410.2272 2.6718506e-06 4.2429702e-06 4.3387544e-06 -5.6617289e-07 -410.2272 0 1455200 -410.2272 -410.2272 2.8246532e-08 4.6930242e-08 -8.572899e-09 4.6382254e-08 -410.2272 0 1455300 -410.2272 -410.2272 1.8023754e-09 5.1432513e-09 -5.3166436e-09 5.5805185e-09 -410.2272 0 1455357 -410.2272 -410.2272 1.8438687e-10 -1.2966757e-09 -2.7673842e-10 2.1265747e-09 -410.2272 0 Loop time of 0.94294 on 1 procs for 1143 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 = -410.226356702 -410.227197449 -410.227197449 Force two-norm initial, final = 0.416312 2.4269e-12 Force max component initial, final = 0.380143 1.8196e-12 Final line search alpha, max atom move = 1 1.8196e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7921 | 0.7921 | 0.7921 | 0.0 | 84.00 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 2.17 Comm | 0.031305 | 0.031305 | 0.031305 | 0.0 | 3.32 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.13 Other | | 0.09767 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1455357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455357 -410.20291 -410.20291 161.78413 57.961167 95.933027 331.45819 -410.20291 0 1455400 -410.20333 -410.20333 47.304315 17.772971 44.679209 79.460766 -410.20333 0 1455500 -410.20335 -410.20335 0.33372738 0.057586956 -0.24367377 1.187269 -410.20335 0 1455600 -410.20335 -410.20335 -0.64135442 -0.4502872 -1.0630429 -0.41073316 -410.20335 0 1455700 -410.20335 -410.20335 0.016560474 -0.019823862 0.039826186 0.0296791 -410.20335 0 1455800 -410.20335 -410.20335 0.00061261305 6.2504937e-05 0.0008145546 0.00096077962 -410.20335 0 1455900 -410.20335 -410.20335 -0.00038777403 -0.00048360685 -0.00025921991 -0.00042049531 -410.20335 0 1456000 -410.20335 -410.20335 1.9813453e-06 2.3248468e-06 4.086403e-06 -4.6721388e-07 -410.20335 0 1456100 -410.20335 -410.20335 -1.6437748e-07 -4.91254e-08 -4.3346594e-07 -1.0541118e-08 -410.20335 0 1456156 -410.20335 -410.20335 -4.5221438e-10 3.4890333e-09 -3.1142406e-09 -1.7314358e-09 -410.20335 0 Loop time of 0.622015 on 1 procs for 799 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 = -410.202913365 -410.203346706 -410.203346706 Force two-norm initial, final = 0.310497 6.04384e-12 Force max component initial, final = 0.28366 2.98621e-12 Final line search alpha, max atom move = 1 2.98621e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52771 | 0.52771 | 0.52771 | 0.0 | 84.84 Neigh | 0.010472 | 0.010472 | 0.010472 | 0.0 | 1.68 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 3.29 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.13 Other | | 0.06236 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1456156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456156 -410.1912 -410.1912 95.720182 51.390501 43.881758 191.88829 -410.1912 0 1456200 -410.19131 -410.19131 0.94132822 3.9867584 0.012643495 -1.1754172 -410.19131 0 1456300 -410.19131 -410.19131 1.27145 2.9613418 0.93434244 -0.081334254 -410.19131 0 1456400 -410.19132 -410.19132 1.8118616 2.9833501 2.5816164 -0.12938187 -410.19132 0 1456500 -410.19132 -410.19132 0.4481445 0.71665438 0.92098032 -0.2932012 -410.19132 0 1456600 -410.19132 -410.19132 0.068986613 0.070116456 0.095667545 0.041175839 -410.19132 0 1456700 -410.19132 -410.19132 -0.00027361566 0.00073497793 -0.00064008779 -0.00091573712 -410.19132 0 1456800 -410.19132 -410.19132 9.7128012e-06 -2.4967531e-05 1.2604987e-06 5.2845436e-05 -410.19132 0 1456900 -410.19132 -410.19132 4.539833e-07 -2.0312247e-06 -2.1895914e-07 3.6121337e-06 -410.19132 0 1456943 -410.19132 -410.19132 -6.485664e-09 -5.5740357e-09 -5.007137e-09 -8.8758192e-09 -410.19132 0 Loop time of 0.647572 on 1 procs for 787 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 = -410.191195156 -410.191316728 -410.191316728 Force two-norm initial, final = 0.178673 1.11013e-11 Force max component initial, final = 0.164237 7.59682e-12 Final line search alpha, max atom move = 1 7.59682e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55113 | 0.55113 | 0.55113 | 0.0 | 85.11 Neigh | 0.0069966 | 0.0069966 | 0.0069966 | 0.0 | 1.08 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 3.29 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.14 Other | | 0.06711 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1456943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456943 -410.1913 -410.1913 13.108044 8.6267994 -10.238949 40.936282 -410.1913 0 1457000 -410.19132 -410.19132 -1.0858692 1.5379584 -3.0282291 -1.7673369 -410.19132 0 1457100 -410.19132 -410.19132 1.4175803 1.0123142 2.0683622 1.1720645 -410.19132 0 1457200 -410.19132 -410.19132 -0.016455855 -0.0022548049 -0.083329761 0.036217 -410.19132 0 1457300 -410.19132 -410.19132 0.00048785528 0.0088612282 -0.02178771 0.014390048 -410.19132 0 1457400 -410.19132 -410.19132 -0.00083105628 -0.0009270841 -0.00094695494 -0.00061912979 -410.19132 0 1457500 -410.19132 -410.19132 7.1320714e-07 -4.2280539e-08 4.7969186e-07 1.7022101e-06 -410.19132 0 1457600 -410.19132 -410.19132 -8.207527e-09 -1.2143019e-07 1.0730852e-08 8.6076754e-08 -410.19132 0 1457650 -410.19132 -410.19132 -4.6336272e-09 1.6878115e-08 1.9530392e-08 -5.0309389e-08 -410.19132 0 Loop time of 0.572962 on 1 procs for 707 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 = -410.191304345 -410.191318912 -410.191318912 Force two-norm initial, final = 0.0404404 4.93015e-11 Force max component initial, final = 0.0350399 4.30624e-11 Final line search alpha, max atom move = 1 4.30624e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49071 | 0.49071 | 0.49071 | 0.0 | 85.65 Neigh | 0.003624 | 0.003624 | 0.003624 | 0.0 | 0.63 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 3.25 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.13 Other | | 0.05914 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1457650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457650 -410.20278 -410.20278 -65.078795 -24.888091 -60.977245 -109.37105 -410.20278 0 1457700 -410.20292 -410.20292 0.32568184 0.33941795 0.10443393 0.53319364 -410.20292 0 1457800 -410.20292 -410.20292 0.03191746 -0.10985648 0.096486357 0.1091225 -410.20292 0 1457900 -410.20292 -410.20292 -0.0088107575 -0.0076113708 -0.0098155721 -0.0090053295 -410.20292 0 1458000 -410.20292 -410.20292 6.66629e-05 -0.0020535802 -0.0005358605 0.0027894294 -410.20292 0 1458100 -410.20292 -410.20292 -3.1253515e-08 4.3179788e-07 2.5806544e-07 -7.8362387e-07 -410.20292 0 1458200 -410.20292 -410.20292 1.895103e-08 2.8041786e-08 -3.2228849e-09 3.203419e-08 -410.20292 0 1458201 -410.20292 -410.20292 -3.7574585e-09 1.7881812e-09 -1.0750197e-08 -2.3103592e-09 -410.20292 0 Loop time of 0.440271 on 1 procs for 551 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 = -410.20277747 -410.202920245 -410.202920245 Force two-norm initial, final = 0.122108 1.11635e-11 Force max component initial, final = 0.0936182 9.20142e-12 Final line search alpha, max atom move = 1 9.20142e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37551 | 0.37551 | 0.37551 | 0.0 | 85.29 Neigh | 0.0041659 | 0.0041659 | 0.0041659 | 0.0 | 0.95 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.25 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.13 Other | | 0.04559 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1458201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458201 -410.22473 -410.22473 -121.02634 -9.1951539 -105.02894 -248.85493 -410.22473 0 1458300 -410.22518 -410.22518 0.014722198 0.00026599704 2.3226981 -2.2787975 -410.22518 0 1458400 -410.22519 -410.22519 0.17733654 0.17650092 0.17778965 0.17771905 -410.22519 0 1458500 -410.22519 -410.22519 0.054802766 0.0195021 0.079640652 0.065265544 -410.22519 0 1458600 -410.22519 -410.22519 0.041862918 -0.020119384 -0.0072794319 0.15298757 -410.22519 0 1458700 -410.22519 -410.22519 0.0002490985 -0.0047288482 -0.0018221691 0.0072983128 -410.22519 0 1458800 -410.22519 -410.22519 0.0012449514 0.0011262323 0.0013847255 0.0012238965 -410.22519 0 1458900 -410.22519 -410.22519 1.3066989e-06 6.2083949e-06 8.5176031e-06 -1.0805901e-05 -410.22519 0 1459000 -410.22519 -410.22519 1.0353141e-09 5.16689e-09 4.3699669e-09 -6.4309145e-09 -410.22519 0 1459038 -410.22519 -410.22519 1.6065796e-08 2.5415484e-08 1.2972134e-08 9.8097705e-09 -410.22519 0 Loop time of 0.673639 on 1 procs for 837 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 = -410.224732813 -410.225186394 -410.225186394 Force two-norm initial, final = 0.248748 2.70801e-11 Force max component initial, final = 0.213001 2.17514e-11 Final line search alpha, max atom move = 1 2.17514e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55982 | 0.55982 | 0.55982 | 0.0 | 83.10 Neigh | 0.023975 | 0.023975 | 0.023975 | 0.0 | 3.56 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06638 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1459038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459038 -410.25591 -410.25591 -151.19299 59.986113 -143.47874 -370.08634 -410.25591 0 1459100 -410.25675 -410.25675 -8.2789344 -13.715102 -0.25849188 -10.863209 -410.25675 0 1459200 -410.25677 -410.25677 -1.9204322 -0.054682373 -3.7613617 -1.9452524 -410.25677 0 1459300 -410.25677 -410.25677 -0.69353041 -1.7580294 1.2184153 -1.5409771 -410.25677 0 1459400 -410.25677 -410.25677 -0.9072505 -0.62429266 -1.461932 -0.63552684 -410.25677 0 1459500 -410.25677 -410.25677 -0.0017470745 0.04123868 -0.029314411 -0.017165493 -410.25677 0 1459600 -410.25677 -410.25677 -0.003457233 -0.0055322479 0.0016153951 -0.0064548463 -410.25677 0 1459700 -410.25677 -410.25677 -0.00069964823 -0.00072070499 -0.0006813728 -0.00069686689 -410.25677 0 1459800 -410.25677 -410.25677 6.6170692e-08 5.8043663e-07 -3.5283555e-07 -2.9089001e-08 -410.25677 0 1459900 -410.25677 -410.25677 3.7144039e-09 -8.665164e-10 1.0214193e-08 1.795535e-09 -410.25677 0 1459902 -410.25677 -410.25677 4.1140798e-09 7.586904e-09 -2.1490599e-10 4.9702413e-09 -410.25677 0 Loop time of 0.689583 on 1 procs for 864 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 = -410.255914511 -410.256772056 -410.256772056 Force two-norm initial, final = 0.364137 9.24106e-12 Force max component initial, final = 0.316734 6.49191e-12 Final line search alpha, max atom move = 1 6.49191e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5741 | 0.5741 | 0.5741 | 0.0 | 83.25 Neigh | 0.023852 | 0.023852 | 0.023852 | 0.0 | 3.46 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.35 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.13 Other | | 0.06744 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 58 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 : 1459902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459902 -410.29453 -410.29453 -166.73111 146.4541 -179.57839 -467.06903 -410.29453 0 1460000 -410.29579 -410.29579 21.02329 -7.2431004 33.283839 37.029131 -410.29579 0 1460100 -410.2958 -410.2958 2.696496 3.7367381 3.3253668 1.0273832 -410.2958 0 1460200 -410.2958 -410.2958 -0.014480771 -0.0071042751 -0.020784382 -0.015553655 -410.2958 0 1460300 -410.2958 -410.2958 -5.1433012e-05 0.00049607139 -0.00096705469 0.00031668426 -410.2958 0 1460400 -410.2958 -410.2958 -3.185555e-08 1.2708049e-08 7.0372853e-09 -1.1531199e-07 -410.2958 0 1460500 -410.2958 -410.2958 -1.5063889e-08 4.5617486e-10 -8.228819e-09 -3.7419023e-08 -410.2958 0 1460546 -410.2958 -410.2958 6.2937841e-09 8.215608e-09 4.2789314e-09 6.386813e-09 -410.2958 0 Loop time of 0.506998 on 1 procs for 644 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 = -410.294531713 -410.295797837 -410.295797837 Force two-norm initial, final = 0.468069 9.80732e-12 Force max component initial, final = 0.399685 7.02834e-12 Final line search alpha, max atom move = 1 7.02834e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42019 | 0.42019 | 0.42019 | 0.0 | 82.88 Neigh | 0.02085 | 0.02085 | 0.02085 | 0.0 | 4.11 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.30 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.13 Other | | 0.04848 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 52 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 : 1460546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460546 -410.33784 -410.33784 -173.45151 219.91357 -213.64957 -526.61853 -410.33784 0 1460600 -410.33935 -410.33935 -2.0689463 -34.225992 -10.921739 38.940892 -410.33935 0 1460700 -410.33939 -410.33939 0.19328156 0.44414909 0.071474427 0.064221163 -410.33939 0 1460800 -410.33939 -410.33939 -0.52733847 -0.69579519 -0.52958889 -0.35663132 -410.33939 0 1460900 -410.33939 -410.33939 -0.0030686605 -0.0042551429 -0.0018937436 -0.0030570949 -410.33939 0 1461000 -410.33939 -410.33939 -0.00026539119 -0.00037365831 -0.0003988321 -2.3683167e-05 -410.33939 0 1461100 -410.33939 -410.33939 -5.1057616e-08 -1.1645126e-06 1.2367311e-06 -2.2539136e-07 -410.33939 0 1461134 -410.33939 -410.33939 -2.8644115e-08 -6.8339649e-08 -3.8766604e-08 2.117391e-08 -410.33939 0 Loop time of 0.506117 on 1 procs for 588 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 = -410.337837881 -410.339390131 -410.339390131 Force two-norm initial, final = 0.543111 7.65037e-11 Force max component initial, final = 0.450578 5.84504e-11 Final line search alpha, max atom move = 1 5.84504e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40721 | 0.40721 | 0.40721 | 0.0 | 80.46 Neigh | 0.032316 | 0.032316 | 0.032316 | 0.0 | 6.39 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.44 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.13 Other | | 0.04845 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 66 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 : 1461134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461134 -410.38163 -410.38163 -167.06926 269.25168 -242.51066 -527.9488 -410.38163 0 1461200 -410.38314 -410.38314 56.874692 94.197976 53.006428 23.419673 -410.38314 0 1461300 -410.38317 -410.38317 -0.65013313 0.91351181 -3.2820925 0.41818135 -410.38317 0 1461400 -410.38317 -410.38317 -0.43992986 2.2816759 -2.4242142 -1.1772513 -410.38317 0 1461500 -410.38317 -410.38317 0.68118085 1.0801153 0.77342505 0.19000221 -410.38317 0 1461600 -410.38317 -410.38317 0.054899028 0.1072535 0.030711525 0.026732061 -410.38317 0 1461700 -410.38317 -410.38317 0.0046471429 0.0051751458 0.0022780978 0.0064881851 -410.38317 0 1461800 -410.38317 -410.38317 2.8556735e-05 3.8350042e-05 2.8331098e-05 1.8989063e-05 -410.38317 0 1461900 -410.38317 -410.38317 -7.3523565e-07 -3.2187556e-07 -3.4946065e-07 -1.5343707e-06 -410.38317 0 1462000 -410.38317 -410.38317 -4.5552805e-09 -5.9390954e-11 -7.4432578e-09 -6.1631926e-09 -410.38317 0 1462025 -410.38317 -410.38317 -6.2355336e-09 -3.688145e-09 -5.7856735e-09 -9.2327825e-09 -410.38317 0 Loop time of 0.748567 on 1 procs for 891 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 = -410.381628068 -410.383174904 -410.383174904 Force two-norm initial, final = 0.567564 1.10233e-11 Force max component initial, final = 0.451646 7.89944e-12 Final line search alpha, max atom move = 1 7.89944e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 82.65 Neigh | 0.029343 | 0.029343 | 0.029343 | 0.0 | 3.92 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 3.35 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.13 Other | | 0.07432 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 66 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 : 1462025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462025 -410.41991 -410.41991 -136.81599 298.27061 -260.57051 -448.14808 -410.41991 0 1462100 -410.42104 -410.42104 0.39524173 -3.3406995 4.1467698 0.37965488 -410.42104 0 1462200 -410.42105 -410.42105 -1.3565074 -0.039535573 0.56352495 -4.5935115 -410.42105 0 1462300 -410.42105 -410.42105 0.59405531 0.16722644 0.15364215 1.4612973 -410.42105 0 1462400 -410.42105 -410.42105 0.0027404218 -0.0071031162 0.011633218 0.0036911632 -410.42105 0 1462500 -410.42105 -410.42105 -4.8299984e-06 -3.3438333e-05 -1.3916946e-05 3.2865284e-05 -410.42105 0 1462600 -410.42105 -410.42105 -1.8581601e-08 2.5626071e-08 4.5648131e-08 -1.27019e-07 -410.42105 0 1462667 -410.42105 -410.42105 3.6899004e-09 -1.5464338e-09 5.8170292e-09 6.7991058e-09 -410.42105 0 Loop time of 0.528239 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 = -410.419906095 -410.421050548 -410.421050548 Force two-norm initial, final = 0.526742 8.28772e-12 Force max component initial, final = 0.38332 5.81629e-12 Final line search alpha, max atom move = 1 5.81629e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43957 | 0.43957 | 0.43957 | 0.0 | 83.21 Neigh | 0.018241 | 0.018241 | 0.018241 | 0.0 | 3.45 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 3.31 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.05218 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1462667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462667 -410.44527 -410.44527 -76.369732 308.61727 -262.39444 -275.33202 -410.44527 0 1462700 -410.44572 -410.44572 -10.636938 -38.597137 2.0826891 4.6036336 -410.44572 0 1462800 -410.44576 -410.44576 -8.3217441 -13.138111 -12.650489 0.82336805 -410.44576 0 1462900 -410.44576 -410.44576 -1.9041774 -1.3536664 -4.0183264 -0.34053941 -410.44576 0 1463000 -410.44576 -410.44576 1.7755527 0.14904751 1.3815036 3.796107 -410.44576 0 1463100 -410.44576 -410.44576 0.26002632 0.2310611 0.18922797 0.35978989 -410.44576 0 1463200 -410.44576 -410.44576 0.047666896 0.16676215 0.093164582 -0.11692604 -410.44576 0 1463300 -410.44576 -410.44576 0.045307141 0.051355551 0.045338734 0.039227137 -410.44576 0 1463400 -410.44576 -410.44576 -0.0062155667 -0.0062066561 -0.0078338082 -0.0046062358 -410.44576 0 1463500 -410.44576 -410.44576 2.6450165e-07 -3.4741653e-06 3.8013521e-06 4.6631812e-07 -410.44576 0 1463600 -410.44576 -410.44576 -7.2101254e-08 -5.8421269e-08 -1.217138e-07 -3.6168693e-08 -410.44576 0 1463624 -410.44576 -410.44576 -4.3782522e-10 -9.049203e-10 1.9419931e-09 -2.3505484e-09 -410.44576 0 Loop time of 0.807583 on 1 procs for 957 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 = -410.445265369 -410.445764586 -410.445764586 Force two-norm initial, final = 0.426464 3.59628e-12 Force max component initial, final = 0.263941 2.01045e-12 Final line search alpha, max atom move = 1 2.01045e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66081 | 0.66081 | 0.66081 | 0.0 | 81.83 Neigh | 0.040175 | 0.040175 | 0.040175 | 0.0 | 4.97 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 3.38 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.13 Other | | 0.07809 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 88 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 : 1463624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463624 -410.45032 -410.45032 11.192836 295.88897 -243.82885 -18.481617 -410.45032 0 1463700 -410.45041 -410.45041 0.24789374 3.9105416 -4.1462599 0.97939952 -410.45041 0 1463800 -410.45041 -410.45041 -0.0026533062 0.1720621 -0.33303632 0.1530143 -410.45041 0 1463900 -410.45041 -410.45041 -0.0092350612 0.016768644 -0.0077770095 -0.036696818 -410.45041 0 1464000 -410.45041 -410.45041 0.022751549 -0.0040896714 -0.020718892 0.093063211 -410.45041 0 1464001 -410.45041 -410.45041 -0.00011263983 0.00097281032 -0.00067811306 -0.00063261674 -410.45041 0 Loop time of 0.293265 on 1 procs for 377 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 = -410.450321051 -410.450414134 -410.450414134 Force two-norm initial, final = 0.329159 8.62405e-06 Force max component initial, final = 0.253037 1.85856e-06 Final line search alpha, max atom move = 1 1.85856e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25054 | 0.25054 | 0.25054 | 0.0 | 85.43 Neigh | 0.0037417 | 0.0037417 | 0.0037417 | 0.0 | 1.28 Comm | 0.009356 | 0.009356 | 0.009356 | 0.0 | 3.19 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.13 Other | | 0.02918 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1464001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464001 -410.43001 -410.43001 114.45336 257.45723 -204.72793 290.63077 -410.43001 0 1464100 -410.4305 -410.4305 1.1991393 1.3507613 0.55086358 1.6957931 -410.4305 0 1464200 -410.4305 -410.4305 0.85198814 0.32416357 0.29873096 1.9330699 -410.4305 0 1464300 -410.4305 -410.4305 0.76003012 -0.25371297 1.2103158 1.3234875 -410.4305 0 1464400 -410.4305 -410.4305 -0.039285203 -0.91973431 -1.6302528 2.4321315 -410.4305 0 1464500 -410.4305 -410.4305 0.0007696895 0.0035057487 -0.0026675915 0.0014709113 -410.4305 0 1464600 -410.4305 -410.4305 0.00059538178 8.6991399e-05 -8.9997613e-05 0.0017891516 -410.4305 0 1464700 -410.4305 -410.4305 1.3016775e-05 7.6422392e-06 1.7021365e-05 1.438672e-05 -410.4305 0 1464800 -410.4305 -410.4305 -1.9297374e-08 4.2303474e-08 -3.782899e-08 -6.2366607e-08 -410.4305 0 1464829 -410.4305 -410.4305 3.4643709e-08 4.0394934e-08 3.4747386e-08 2.8788807e-08 -410.4305 0 Loop time of 0.676675 on 1 procs for 828 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 = -410.430013779 -410.430498252 -410.430498252 Force two-norm initial, final = 0.384522 5.47425e-11 Force max component initial, final = 0.248542 3.4543e-11 Final line search alpha, max atom move = 1 3.4543e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57717 | 0.57717 | 0.57717 | 0.0 | 85.29 Neigh | 0.0096164 | 0.0096164 | 0.0096164 | 0.0 | 1.42 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.22 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.13 Other | | 0.06709 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1464829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464829 -410.38364 -410.38364 214.71098 193.75911 -152.18179 602.55563 -410.38364 0 1464900 -410.38546 -410.38546 -5.525074 -2.5567179 -10.746113 -3.272391 -410.38546 0 1465000 -410.38548 -410.38548 -0.13490202 -0.26909267 1.3288081 -1.4644215 -410.38548 0 1465100 -410.38548 -410.38548 -0.00025194977 -0.0065644184 -0.003497919 0.0093064881 -410.38548 0 1465135 -410.38548 -410.38548 0.00011185723 -0.00013503428 -0.00025250423 0.00072311019 -410.38548 0 Loop time of 0.253834 on 1 procs for 306 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 = -410.383640704 -410.385477035 -410.385477035 Force two-norm initial, final = 0.582728 1.20888e-06 Force max component initial, final = 0.515342 6.18372e-07 Final line search alpha, max atom move = 1 6.18372e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19977 | 0.19977 | 0.19977 | 0.0 | 78.70 Neigh | 0.022237 | 0.022237 | 0.022237 | 0.0 | 8.76 Comm | 0.008811 | 0.008811 | 0.008811 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.11 Other | | 0.02265 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1465135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465135 -410.31507 -410.31507 294.63564 112.24811 -96.178027 867.83683 -410.31507 0 1465200 -410.31872 -410.31872 -44.310609 -17.302517 -107.65227 -7.9770356 -410.31872 0 1465300 -410.31877 -410.31877 1.2812229 2.5296351 2.2485441 -0.93451055 -410.31877 0 1465400 -410.31877 -410.31877 1.3360674 0.91099706 -0.96715628 4.0643615 -410.31877 0 1465500 -410.31877 -410.31877 0.041672574 0.32933788 0.037662257 -0.24198242 -410.31877 0 1465600 -410.31877 -410.31877 0.025354258 0.11612057 0.075946579 -0.11600438 -410.31877 0 1465700 -410.31877 -410.31877 0.003336654 0.0034891124 0.003731929 0.0027889205 -410.31877 0 1465800 -410.31877 -410.31877 1.4925174e-05 -3.9481565e-07 1.3300071e-05 3.1870266e-05 -410.31877 0 1465900 -410.31877 -410.31877 -1.8373581e-08 -3.6393389e-08 -1.0632696e-08 -8.0946584e-09 -410.31877 0 1466000 -410.31877 -410.31877 -8.1144648e-09 -3.6830008e-09 -1.72296e-08 -3.430794e-09 -410.31877 0 1466049 -410.31877 -410.31877 -1.1083817e-09 -3.8101568e-10 2.301756e-09 -5.2458855e-09 -410.31877 0 Loop time of 0.728841 on 1 procs for 914 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 = -410.315067626 -410.318768114 -410.318768114 Force two-norm initial, final = 0.793847 5.18778e-12 Force max component initial, final = 0.742351 4.48658e-12 Final line search alpha, max atom move = 1 4.48658e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60939 | 0.60939 | 0.60939 | 0.0 | 83.61 Neigh | 0.021596 | 0.021596 | 0.021596 | 0.0 | 2.96 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 3.33 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.12 Other | | 0.07249 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 57 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 : 1466049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466049 -410.23094 -410.23094 344.92932 24.779771 -46.657021 1056.6652 -410.23094 0 1466100 -410.23619 -410.23619 -6.2560099 -9.8964147 2.3720044 -11.243619 -410.23619 0 1466200 -410.23631 -410.23631 -3.3431006 0.75384237 -5.9932425 -4.7899016 -410.23631 0 1466300 -410.23631 -410.23631 -2.6917564 -2.7336419 0.6315277 -5.973155 -410.23631 0 1466400 -410.23631 -410.23631 -1.2914503 -2.2517228 -1.2551085 -0.36751951 -410.23631 0 1466500 -410.23631 -410.23631 0.052003441 0.10481509 -0.0036096737 0.054804903 -410.23631 0 1466600 -410.23631 -410.23631 0.0016052388 0.0030998553 0.010310469 -0.0085946076 -410.23631 0 1466700 -410.23631 -410.23631 0.0012972147 0.0041992713 0.0021393277 -0.0024469549 -410.23631 0 1466800 -410.23631 -410.23631 1.7919683e-08 -2.7081012e-07 1.4394713e-07 1.8062204e-07 -410.23631 0 1466808 -410.23631 -410.23631 -2.0318592e-08 9.7736144e-06 -2.9343933e-06 -6.9001769e-06 -410.23631 0 Loop time of 0.627838 on 1 procs for 759 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 = -410.230938078 -410.236311292 -410.236311292 Force two-norm initial, final = 0.956633 1.08538e-08 Force max component initial, final = 0.904082 8.36584e-09 Final line search alpha, max atom move = 1 8.36584e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 81.31 Neigh | 0.034612 | 0.034612 | 0.034612 | 0.0 | 5.51 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 3.39 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.06058 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1466808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466808 -410.13843 -410.13843 366.00332 -57.189572 -12.140417 1167.34 -410.13843 0 1466900 -410.14479 -410.14479 9.0594051 -10.49837 34.111977 3.5646077 -410.14479 0 1467000 -410.14483 -410.14483 -0.32581317 -2.0234193 2.7971666 -1.7511868 -410.14483 0 1467100 -410.14483 -410.14483 0.3634384 0.51880974 0.26989478 0.30161067 -410.14483 0 1467200 -410.14483 -410.14483 0.00048504449 0.002633598 0.0034928726 -0.0046713371 -410.14483 0 1467300 -410.14483 -410.14483 0.00029547757 0.0011708919 -0.00092870133 0.00064424212 -410.14483 0 1467400 -410.14483 -410.14483 -4.4728533e-06 -5.2009949e-06 -3.576422e-06 -4.6411431e-06 -410.14483 0 1467500 -410.14483 -410.14483 3.0182201e-08 1.4256391e-08 5.3923649e-08 2.2366563e-08 -410.14483 0 1467531 -410.14483 -410.14483 6.1876574e-10 -5.5563863e-09 -9.8384001e-10 8.3965236e-09 -410.14483 0 Loop time of 0.569443 on 1 procs for 723 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 = -410.138427621 -410.144828349 -410.144828349 Force two-norm initial, final = 1.05727 1.3116e-11 Force max component initial, final = 0.999039 7.18451e-12 Final line search alpha, max atom move = 1 7.18451e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4624 | 0.4624 | 0.4624 | 0.0 | 81.20 Neigh | 0.034479 | 0.034479 | 0.034479 | 0.0 | 6.05 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 3.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.12 Other | | 0.05247 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 88 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 : 1467531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467531 -410.04393 -410.04393 365.06431 -124.03607 3.5704982 1215.6585 -410.04393 0 1467600 -410.05057 -410.05057 -150.73885 -213.4432 -119.86245 -118.91089 -410.05057 0 1467700 -410.05064 -410.05064 -1.0344503 -1.3252899 -0.14994873 -1.6281124 -410.05064 0 1467800 -410.05064 -410.05064 -0.055287292 0.17174489 -0.043828054 -0.29377871 -410.05064 0 1467900 -410.05064 -410.05064 8.5852264e-05 0.00023084947 -8.7317273e-05 0.00011402459 -410.05064 0 1468000 -410.05064 -410.05064 -1.8326163e-08 -1.2456512e-07 -1.7585952e-08 8.7172583e-08 -410.05064 0 1468081 -410.05064 -410.05064 -2.7048887e-09 -3.5492842e-09 -1.775754e-09 -2.7896277e-09 -410.05064 0 Loop time of 0.437333 on 1 procs for 550 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 = -410.04393437 -410.050642611 -410.050642611 Force two-norm initial, final = 1.10362 6.04971e-12 Force max component initial, final = 1.04069 3.04001e-12 Final line search alpha, max atom move = 1 3.04001e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35642 | 0.35642 | 0.35642 | 0.0 | 81.50 Neigh | 0.024694 | 0.024694 | 0.024694 | 0.0 | 5.65 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 3.36 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04087 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1468081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468081 -409.95273 -409.95273 351.8349 -164.59258 7.2909022 1212.8064 -409.95273 0 1468100 -409.95859 -409.95859 19.013955 -363.92053 233.427 187.53539 -409.95859 0 1468200 -409.95913 -409.95913 7.2307391 10.584338 -2.1334094 13.241288 -409.95913 0 1468300 -409.95914 -409.95914 1.5699624 -0.74386364 2.5744419 2.8793088 -409.95914 0 1468400 -409.95915 -409.95915 -0.24196892 0.97645633 -1.0272151 -0.67514796 -409.95915 0 1468500 -409.95915 -409.95915 -0.00090263526 0.0042011776 0.0029368644 -0.0098459478 -409.95915 0 1468600 -409.95915 -409.95915 -0.0016259534 -0.0014021517 -5.8286827e-05 -0.0034174218 -409.95915 0 1468700 -409.95915 -409.95915 -1.3689432e-05 0.0003848247 -0.00085530761 0.00042941462 -409.95915 0 1468800 -409.95915 -409.95915 2.2869839e-06 1.8023896e-06 2.4252969e-06 2.6332653e-06 -409.95915 0 1468874 -409.95915 -409.95915 -6.1365773e-09 -5.4532818e-09 -3.0822786e-09 -9.8741715e-09 -409.95915 0 Loop time of 0.812122 on 1 procs for 793 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 = -409.952734927 -409.959145363 -409.959145363 Force two-norm initial, final = 1.10239 1.96732e-11 Force max component initial, final = 1.03855 8.45384e-12 Final line search alpha, max atom move = 1 8.45384e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68561 | 0.68561 | 0.68561 | 0.0 | 84.42 Neigh | 0.039382 | 0.039382 | 0.039382 | 0.0 | 4.85 Comm | 0.022348 | 0.022348 | 0.022348 | 0.0 | 2.75 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.10 Other | | 0.06385 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 99 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 : 1468874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468874 -409.869 -409.869 334.1139 -169.90519 11.29352 1160.9534 -409.869 0 1468900 -409.8742 -409.8742 -16.582501 5.6812847 -10.558996 -44.869793 -409.8742 0 1469000 -409.87466 -409.87466 2.4579982 2.2569297 2.3225493 2.7945157 -409.87466 0 1469100 -409.87467 -409.87467 -0.79425465 -2.241709 0.85743332 -0.99848825 -409.87467 0 1469200 -409.87467 -409.87467 0.13112859 -0.55535764 0.38928592 0.55945748 -409.87467 0 1469300 -409.87467 -409.87467 0.060334696 0.37405236 -0.083791667 -0.10925661 -409.87467 0 1469400 -409.87467 -409.87467 0.00019464825 -0.00045371722 -0.0013498662 0.0023875281 -409.87467 0 1469500 -409.87467 -409.87467 1.7958604e-05 4.0440453e-05 0.00011253358 -9.9098219e-05 -409.87467 0 1469600 -409.87467 -409.87467 -1.0797847e-05 -1.0222303e-05 -1.0882403e-05 -1.1288835e-05 -409.87467 0 1469700 -409.87467 -409.87467 -7.7198544e-10 -6.787455e-09 2.1226209e-09 2.3488778e-09 -409.87467 0 1469732 -409.87467 -409.87467 3.1793014e-09 3.5334731e-09 4.401976e-09 1.6024551e-09 -409.87467 0 Loop time of 0.719785 on 1 procs for 858 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 = -409.868999865 -409.87466598 -409.87466598 Force two-norm initial, final = 1.05415 6.5203e-12 Force max component initial, final = 0.99444 3.7716e-12 Final line search alpha, max atom move = 1 3.7716e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59791 | 0.59791 | 0.59791 | 0.0 | 83.07 Neigh | 0.02607 | 0.02607 | 0.02607 | 0.0 | 3.62 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 3.30 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07104 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 63 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 : 1469732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469732 -409.79575 -409.79575 309.4281 -149.96203 17.211071 1061.0353 -409.79575 0 1469800 -409.80029 -409.80029 7.4216573 5.3160355 42.474847 -25.52591 -409.80029 0 1469900 -409.80036 -409.80036 0.10970411 0.55389807 -0.16009919 -0.064686567 -409.80036 0 1470000 -409.80036 -409.80036 0.14679942 -0.10230608 0.16706219 0.37564216 -409.80036 0 1470100 -409.80036 -409.80036 0.13273757 -0.17430172 0.8690204 -0.29650596 -409.80036 0 1470200 -409.80036 -409.80036 -0.00012682864 0.0031703212 -0.00097599407 -0.002574813 -409.80036 0 1470300 -409.80036 -409.80036 1.0379036e-05 2.3638231e-05 5.6604688e-05 -4.9105812e-05 -409.80036 0 1470400 -409.80036 -409.80036 3.1273446e-06 -2.5394261e-05 1.4191467e-05 2.0584828e-05 -409.80036 0 1470500 -409.80036 -409.80036 4.0544536e-09 1.4813016e-08 -1.9969571e-08 1.7319916e-08 -409.80036 0 1470517 -409.80036 -409.80036 5.6044205e-09 2.5572763e-09 5.6626897e-09 8.5932954e-09 -409.80036 0 Loop time of 0.62838 on 1 procs for 785 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 = -409.795747179 -409.800362779 -409.800362779 Force two-norm initial, final = 0.961108 1.30465e-11 Force max component initial, final = 0.90912 7.36196e-12 Final line search alpha, max atom move = 1 7.36196e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51865 | 0.51865 | 0.51865 | 0.0 | 82.54 Neigh | 0.027342 | 0.027342 | 0.027342 | 0.0 | 4.35 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 3.35 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.11 Other | | 0.06049 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1470517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470517 -409.73444 -409.73444 270.56777 -123.53909 16.723804 918.5186 -409.73444 0 1470600 -409.73783 -409.73783 -3.5973358 1.3435147 2.5604594 -14.695982 -409.73783 0 1470700 -409.73785 -409.73785 -0.6646612 0.063921447 -1.4277644 -0.63014062 -409.73785 0 1470800 -409.73785 -409.73785 -0.017403732 -0.067350838 -0.0076997591 0.022839402 -409.73785 0 1470900 -409.73785 -409.73785 0.0060660929 0.0060123973 0.0060701694 0.0061157119 -409.73785 0 1471000 -409.73785 -409.73785 2.2529113e-05 2.5110245e-05 2.3984086e-05 1.8493008e-05 -409.73785 0 1471100 -409.73785 -409.73785 3.5846362e-09 -3.9779507e-08 3.7563564e-08 1.2969852e-08 -409.73785 0 1471188 -409.73785 -409.73785 1.9972615e-09 -5.2291314e-09 7.17444e-09 4.0464759e-09 -409.73785 0 Loop time of 0.55992 on 1 procs for 671 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 = -409.734439343 -409.737853099 -409.737853099 Force two-norm initial, final = 0.830458 8.76295e-12 Force max component initial, final = 0.78723 6.15039e-12 Final line search alpha, max atom move = 1 6.15039e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 81.48 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 5.38 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.40 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.05372 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 1471188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471188 -409.68499 -409.68499 220.9187 -95.393412 7.8493992 750.30011 -409.68499 0 1471200 -409.68687 -409.68687 -33.82614 -38.205784 -46.292746 -16.979891 -409.68687 0 1471300 -409.68726 -409.68726 1.9664618 0.33889312 4.447561 1.1129312 -409.68726 0 1471400 -409.68726 -409.68726 1.9342955 3.1800385 3.1777708 -0.55492285 -409.68726 0 1471500 -409.68726 -409.68726 2.0009029 2.1922985 1.1511679 2.6592422 -409.68726 0 1471600 -409.68726 -409.68726 -0.04965522 -0.037046717 0.031114387 -0.14303333 -409.68726 0 1471700 -409.68726 -409.68726 -0.08751594 -0.023555186 -0.12078958 -0.11820305 -409.68726 0 1471800 -409.68726 -409.68726 -0.00578799 -0.0029978075 -0.0083609975 -0.0060051649 -409.68726 0 1471835 -409.68726 -409.68726 0.0016947871 -0.0010922376 0.0024464816 0.0037301174 -409.68726 0 Loop time of 0.546181 on 1 procs for 647 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 = -409.68499493 -409.687264368 -409.687264368 Force two-norm initial, final = 0.677402 4.07912e-06 Force max component initial, final = 0.643217 3.19749e-06 Final line search alpha, max atom move = 1 3.19749e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 82.26 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 4.23 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.40 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.13 Other | | 0.05438 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 Neighbor list builds = 58 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 : 1471835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471835 -409.64686 -409.64686 171.4273 -58.535308 -1.5503084 574.36751 -409.64686 0 1471900 -409.64817 -409.64817 27.051218 0.070859675 9.4642927 71.618501 -409.64817 0 1472000 -409.6482 -409.6482 2.0316088 1.7807343 0.70551208 3.6085801 -409.6482 0 1472100 -409.6482 -409.6482 0.37753491 0.62484435 0.29409328 0.21366709 -409.6482 0 1472200 -409.6482 -409.6482 -0.42597873 -0.35673072 -0.23313659 -0.68806887 -409.6482 0 1472300 -409.6482 -409.6482 -0.029673652 0.0055893087 0.013515468 -0.10812573 -409.6482 0 1472400 -409.6482 -409.6482 -0.00062487198 0.024567024 0.001209124 -0.027650764 -409.6482 0 1472500 -409.6482 -409.6482 0.00066509686 0.0007070745 0.0019319069 -0.00064369086 -409.6482 0 1472600 -409.6482 -409.6482 -2.509324e-05 -5.7867152e-05 -4.0147804e-05 2.2735236e-05 -409.6482 0 1472700 -409.6482 -409.6482 2.9738866e-06 1.8552605e-06 3.1156606e-06 3.9507386e-06 -409.6482 0 1472800 -409.6482 -409.6482 -4.2402728e-08 7.0376169e-09 -5.7905151e-07 4.4480571e-07 -409.6482 0 1472900 -409.6482 -409.6482 -1.1601082e-07 -2.7417082e-08 -3.6470718e-07 4.4091809e-08 -409.6482 0 1473000 -409.6482 -409.6482 -2.8711615e-09 2.7447772e-09 -3.8025675e-09 -7.5556943e-09 -409.6482 0 1473012 -409.6482 -409.6482 -9.0004174e-09 -7.685334e-10 -1.4645139e-08 -1.158758e-08 -409.6482 0 Loop time of 0.982644 on 1 procs for 1177 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 = -409.64686298 -409.648198127 -409.648198127 Force two-norm initial, final = 0.517152 1.60907e-11 Force max component initial, final = 0.492496 1.25597e-11 Final line search alpha, max atom move = 1 1.25597e-11 Iterations, force evaluations = 1177 2353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82096 | 0.82096 | 0.82096 | 0.0 | 83.55 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 2.92 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 3.31 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.13 Other | | 0.09896 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1473012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473012 -409.62011 -409.62011 123.41613 -20.983188 -5.7484212 396.97999 -409.62011 0 1473100 -409.62075 -409.62075 6.1912456 9.2201632 -0.38689527 9.7404689 -409.62075 0 1473200 -409.62075 -409.62075 -1.5377712 -0.71202112 -1.9405952 -1.9606972 -409.62075 0 1473300 -409.62075 -409.62075 -0.35846501 0.43760849 -0.39631037 -1.1166931 -409.62075 0 1473400 -409.62075 -409.62075 0.06193243 0.09456207 0.044280715 0.046954505 -409.62075 0 1473500 -409.62075 -409.62075 -0.0055309457 -0.0045341832 -0.0013361691 -0.010722485 -409.62075 0 1473600 -409.62075 -409.62075 -7.2710467e-06 -0.00022519038 -6.5053359e-05 0.0002684306 -409.62075 0 1473700 -409.62075 -409.62075 5.5994599e-06 -3.6066047e-06 1.9864002e-05 5.4098273e-07 -409.62075 0 1473765 -409.62075 -409.62075 -2.3092154e-08 1.5353583e-07 8.3412623e-08 -3.0622492e-07 -409.62075 0 Loop time of 0.61651 on 1 procs for 753 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 = -409.620107007 -409.620752782 -409.620752782 Force two-norm initial, final = 0.356323 3.0812e-10 Force max component initial, final = 0.340448 2.62609e-10 Final line search alpha, max atom move = 1 2.62609e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51241 | 0.51241 | 0.51241 | 0.0 | 83.11 Neigh | 0.021246 | 0.021246 | 0.021246 | 0.0 | 3.45 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.13 Other | | 0.06123 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1473765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473765 -409.60555 -409.60555 71.264004 2.508527 -7.0301554 218.31364 -409.60555 0 1473800 -409.60574 -409.60574 7.37743 4.6249551 7.775061 9.7322738 -409.60574 0 1473900 -409.60575 -409.60575 -0.64779879 2.1670051 -2.3489843 -1.7614172 -409.60575 0 1474000 -409.60575 -409.60575 -1.0933877 0.031477666 -1.542614 -1.7690268 -409.60575 0 1474100 -409.60575 -409.60575 -0.64966851 -0.13174726 -0.93235642 -0.88490184 -409.60575 0 1474200 -409.60575 -409.60575 0.023545125 0.041238582 0.057830625 -0.028433832 -409.60575 0 1474300 -409.60575 -409.60575 0.003180426 0.018864798 0.0049079356 -0.014231456 -409.60575 0 1474400 -409.60575 -409.60575 0.00081290277 0.00089661215 -8.3607479e-05 0.0016257036 -409.60575 0 1474500 -409.60575 -409.60575 3.4266583e-05 4.28711e-05 2.5343244e-05 3.4585407e-05 -409.60575 0 1474568 -409.60575 -409.60575 2.6933604e-07 2.8521431e-07 2.7206358e-07 2.5073024e-07 -409.60575 0 Loop time of 0.643819 on 1 procs for 803 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 = -409.605552287 -409.605752962 -409.605752962 Force two-norm initial, final = 0.195904 4.04932e-10 Force max component initial, final = 0.187247 2.44643e-10 Final line search alpha, max atom move = 1 2.44643e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54414 | 0.54414 | 0.54414 | 0.0 | 84.52 Neigh | 0.012749 | 0.012749 | 0.012749 | 0.0 | 1.98 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 3.30 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.13 Other | | 0.06472 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1474568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474568 -409.60406 -409.60406 15.80302 15.003523 -8.3996758 40.805213 -409.60406 0 1474600 -409.60407 -409.60407 1.5099768 4.1468524 -0.78622823 1.1693062 -409.60407 0 1474700 -409.60407 -409.60407 0.88414884 0.17232127 1.6643481 0.81577716 -409.60407 0 1474800 -409.60407 -409.60407 0.047051312 0.070249586 0.056932425 0.013971925 -409.60407 0 1474900 -409.60407 -409.60407 0.0015217043 0.0026537617 -0.001600364 0.0035117151 -409.60407 0 1475000 -409.60407 -409.60407 -2.7545357e-08 1.071246e-06 9.7581865e-07 -2.1297007e-06 -409.60407 0 1475100 -409.60407 -409.60407 -3.2810893e-08 -5.4112202e-08 -1.4362837e-08 -2.9957641e-08 -409.60407 0 1475162 -409.60407 -409.60407 4.3245299e-09 2.5759171e-09 6.9983287e-09 3.3993439e-09 -409.60407 0 Loop time of 0.470692 on 1 procs for 594 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 = -409.604057295 -409.604072209 -409.604072209 Force two-norm initial, final = 0.0410148 7.10713e-12 Force max component initial, final = 0.0350008 6.00299e-12 Final line search alpha, max atom move = 1 6.00299e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40432 | 0.40432 | 0.40432 | 0.0 | 85.90 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.60 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 3.22 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.13 Other | | 0.04769 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1475162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475162 -409.61559 -409.61559 -40.110774 22.210619 -9.3368089 -133.20613 -409.61559 0 1475200 -409.61568 -409.61568 -1.2742922 7.3944074 0.87118907 -12.088473 -409.61568 0 1475300 -409.61568 -409.61568 2.7686899 4.1439722 0.793259 3.3688386 -409.61568 0 1475400 -409.61568 -409.61568 -0.62983421 -0.88069145 -0.75008371 -0.25872748 -409.61568 0 1475500 -409.61568 -409.61568 -0.00039321575 -0.10761515 0.097495992 0.0089395156 -409.61568 0 1475600 -409.61568 -409.61568 -3.0186203e-07 -2.6096216e-05 2.1484116e-05 3.7065145e-06 -409.61568 0 1475667 -409.61568 -409.61568 -8.6239776e-09 -9.4554271e-07 -3.1165246e-07 1.2313232e-06 -409.61568 0 Loop time of 0.399159 on 1 procs for 505 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 = -409.615590343 -409.615683822 -409.615683822 Force two-norm initial, final = 0.12281 1.54929e-09 Force max component initial, final = 0.11426 1.0562e-09 Final line search alpha, max atom move = 1 1.0562e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33341 | 0.33341 | 0.33341 | 0.0 | 83.53 Neigh | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.02 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.03963 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 1475667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475667 -409.63912 -409.63912 -93.345882 32.243353 -8.2747819 -304.00622 -409.63912 0 1475700 -409.63952 -409.63952 -17.423661 -21.638077 -21.86697 -8.7659374 -409.63952 0 1475800 -409.63954 -409.63954 -0.16304265 -0.91187061 2.8836417 -2.460899 -409.63954 0 1475900 -409.63954 -409.63954 -0.040237447 -0.0047492637 -0.068692523 -0.047270554 -409.63954 0 1476000 -409.63954 -409.63954 0.029894749 0.012100993 0.0033659354 0.074217318 -409.63954 0 1476100 -409.63954 -409.63954 2.3435948e-05 -1.0477256e-06 4.6950605e-05 2.4404964e-05 -409.63954 0 1476200 -409.63954 -409.63954 4.3000729e-08 2.950201e-08 2.5175849e-08 7.4324328e-08 -409.63954 0 1476300 -409.63954 -409.63954 -1.8277456e-08 -2.1055349e-08 -1.2933354e-08 -2.0843664e-08 -409.63954 0 1476351 -409.63954 -409.63954 -1.3059708e-08 -2.2396252e-08 -2.1641323e-08 4.8584504e-09 -409.63954 0 Loop time of 0.523897 on 1 procs for 684 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 = -409.639119262 -409.639544187 -409.639544187 Force two-norm initial, final = 0.275306 2.81019e-11 Force max component initial, final = 0.260756 1.92077e-11 Final line search alpha, max atom move = 1 1.92077e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 83.51 Neigh | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.31 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.05082 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1476351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476351 -409.67357 -409.67357 -143.04109 54.67935 -8.0252164 -475.77741 -409.67357 0 1476400 -409.67454 -409.67454 42.170974 66.973182 38.824959 20.714781 -409.67454 0 1476500 -409.67457 -409.67457 0.31210497 0.10415969 -0.54518377 1.377339 -409.67457 0 1476600 -409.67457 -409.67457 -0.11585098 -0.55118819 -0.17631442 0.37994966 -409.67457 0 1476700 -409.67457 -409.67457 -0.26781172 -0.80526251 0.4811889 -0.47936154 -409.67457 0 1476800 -409.67457 -409.67457 -0.1954843 -0.15918462 -0.29184819 -0.13542009 -409.67457 0 1476900 -409.67457 -409.67457 0.00030844408 0.0011292679 9.0633665e-05 -0.00029456929 -409.67457 0 1476998 -409.67457 -409.67457 8.3282937e-07 -1.7807977e-05 3.2722451e-05 -1.2415985e-05 -409.67457 0 Loop time of 0.528041 on 1 procs for 647 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 = -409.673567272 -409.674570255 -409.674570255 Force two-norm initial, final = 0.429638 4.07589e-08 Force max component initial, final = 0.408053 2.80608e-08 Final line search alpha, max atom move = 1 2.80608e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43776 | 0.43776 | 0.43776 | 0.0 | 82.90 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 4.51 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 3.25 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.04856 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1476998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476998 -409.71879 -409.71879 -195.52474 80.775108 -12.905871 -654.44346 -409.71879 0 1477000 -409.71892 -409.71892 -60.234413 -99.626901 -101.80938 20.733047 -409.71892 0 1477100 -409.72064 -409.72064 -8.2282242 -5.4177691 -14.211462 -5.055442 -409.72064 0 1477200 -409.72065 -409.72065 -0.040658499 -0.50492786 2.4593905 -2.0764381 -409.72065 0 1477300 -409.72065 -409.72065 -1.3519936 -3.260911 -1.2557273 0.46065764 -409.72065 0 1477400 -409.72065 -409.72065 0.3338478 0.33026067 0.36641324 0.3048695 -409.72065 0 1477500 -409.72065 -409.72065 0.03456883 0.16271198 0.0029328838 -0.061938377 -409.72065 0 1477600 -409.72065 -409.72065 -0.0042716596 -0.029793886 0.099617203 -0.082638296 -409.72065 0 1477700 -409.72065 -409.72065 -0.004511657 0.00056406812 0.00015269305 -0.014251732 -409.72065 0 1477800 -409.72065 -409.72065 4.3748418e-06 3.4282895e-05 -4.0563088e-05 1.9404718e-05 -409.72065 0 1477900 -409.72065 -409.72065 1.147512e-08 -4.9322596e-09 2.6250939e-08 1.3106681e-08 -409.72065 0 1477923 -409.72065 -409.72065 2.5852312e-09 6.7738912e-09 6.8399158e-10 2.9781078e-10 -409.72065 0 Loop time of 0.72341 on 1 procs for 925 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 = -409.718792823 -409.720650307 -409.720650307 Force two-norm initial, final = 0.589831 9.61664e-12 Force max component initial, final = 0.561209 5.80726e-12 Final line search alpha, max atom move = 1 5.80726e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58708 | 0.58708 | 0.58708 | 0.0 | 81.15 Neigh | 0.042485 | 0.042485 | 0.042485 | 0.0 | 5.87 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.42 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.12 Other | | 0.06803 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1477923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477923 -409.77572 -409.77572 -253.74715 95.559065 -22.117404 -834.68312 -409.77572 0 1478000 -409.77868 -409.77868 -2.3249363 -7.8228318 -5.8724262 6.720449 -409.77868 0 1478100 -409.77871 -409.77871 3.0519235 0.77470239 4.7673815 3.6136868 -409.77871 0 1478200 -409.77872 -409.77872 -0.15757971 -0.40120228 -0.95579054 0.88425368 -409.77872 0 1478300 -409.77872 -409.77872 -0.14488252 -0.073447891 -0.20579556 -0.15540412 -409.77872 0 1478400 -409.77872 -409.77872 -0.0010469946 -0.007184972 0.00059723827 0.00344675 -409.77872 0 1478500 -409.77872 -409.77872 7.1758568e-05 0.0002616707 -4.4738635e-06 -4.1921131e-05 -409.77872 0 1478600 -409.77872 -409.77872 -6.8999244e-06 -8.6425858e-06 -6.70731e-06 -5.3498775e-06 -409.77872 0 1478693 -409.77872 -409.77872 -1.4844181e-07 -1.0897722e-07 -1.766049e-07 -1.5974331e-07 -409.77872 0 Loop time of 0.596881 on 1 procs for 770 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 = -409.775718308 -409.778716209 -409.778716209 Force two-norm initial, final = 0.750209 2.35439e-10 Force max component initial, final = 0.715632 1.51379e-10 Final line search alpha, max atom move = 1 1.51379e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48919 | 0.48919 | 0.48919 | 0.0 | 81.96 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 4.78 Comm | 0.020373 | 0.020373 | 0.020373 | 0.0 | 3.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.11 Other | | 0.05795 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1478693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478693 -409.84539 -409.84539 -304.51984 106.72503 -27.706743 -992.5778 -409.84539 0 1478700 -409.84838 -409.84838 -27.38645 -33.282195 -57.274552 8.3973974 -409.84838 0 1478800 -409.84965 -409.84965 6.7215405 8.4133922 -1.8048369 13.556066 -409.84965 0 1478900 -409.84966 -409.84966 2.607955 -0.25520475 5.0828485 2.9962211 -409.84966 0 1479000 -409.84966 -409.84966 2.4167035 1.7622543 -0.4700324 5.9578885 -409.84966 0 1479100 -409.84966 -409.84966 -0.71515538 -1.1182282 -0.9874607 -0.039777245 -409.84966 0 1479200 -409.84966 -409.84966 -0.0046583435 -0.017167841 -0.0069008327 0.010093644 -409.84966 0 1479300 -409.84966 -409.84966 -0.00091468691 -0.0012365745 -0.0005639028 -0.00094358341 -409.84966 0 1479400 -409.84966 -409.84966 1.3208379e-06 1.3802408e-06 1.28692e-06 1.2953528e-06 -409.84966 0 1479496 -409.84966 -409.84966 1.1370382e-08 1.187482e-08 1.3029734e-08 9.2065911e-09 -409.84966 0 Loop time of 0.625498 on 1 procs for 803 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 = -409.845389284 -409.849663181 -409.849663181 Force two-norm initial, final = 0.891101 2.06672e-11 Force max component initial, final = 0.850791 1.11653e-11 Final line search alpha, max atom move = 1 1.11653e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51823 | 0.51823 | 0.51823 | 0.0 | 82.85 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 3.85 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 3.35 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Other | | 0.06126 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1479496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479496 -409.92752 -409.92752 -335.54646 121.71512 -25.069243 -1103.2852 -409.92752 0 1479500 -409.93011 -409.93011 -1150.099 -1897.5729 -1007.3998 -545.32433 -409.93011 0 1479600 -409.9329 -409.9329 -28.211534 -42.590025 -16.985533 -25.059044 -409.9329 0 1479700 -409.93294 -409.93294 -2.0540941 -2.3488028 -2.1326839 -1.6807958 -409.93294 0 1479800 -409.93294 -409.93294 0.32181702 0.59009687 0.3581691 0.017185109 -409.93294 0 1479900 -409.93294 -409.93294 0.0065952701 -0.0021265127 0.016800887 0.0051114356 -409.93294 0 1480000 -409.93294 -409.93294 1.9097599e-06 1.2386555e-06 -7.7435366e-06 1.2234161e-05 -409.93294 0 1480100 -409.93294 -409.93294 -1.3291561e-08 -1.3151545e-08 -1.4313847e-08 -1.240929e-08 -409.93294 0 1480118 -409.93294 -409.93294 -4.8942083e-08 -2.0892908e-08 -2.8864986e-08 -9.7068354e-08 -409.93294 0 Loop time of 0.528222 on 1 procs for 622 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 = -409.927522679 -409.932937561 -409.932937561 Force two-norm initial, final = 0.991693 8.8797e-11 Force max component initial, final = 0.945399 8.31907e-11 Final line search alpha, max atom move = 1 8.31907e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42252 | 0.42252 | 0.42252 | 0.0 | 79.99 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 6.58 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 3.49 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.05179 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 80 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 : 1480118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480118 -410.01984 -410.01984 -350.64542 127.59924 -19.328637 -1160.2069 -410.01984 0 1480200 -410.02601 -410.02601 -6.4488838 -9.0551363 -12.804058 2.512543 -410.02601 0 1480300 -410.02607 -410.02607 -7.7800974 -3.403014 -10.790732 -9.1465467 -410.02607 0 1480400 -410.02607 -410.02607 0.24609209 0.035342386 0.01330997 0.6896239 -410.02607 0 1480500 -410.02607 -410.02607 -0.029620743 -0.84573801 1.0660078 -0.30913204 -410.02607 0 1480600 -410.02607 -410.02607 0.023739681 0.02738966 0.015585349 0.028244033 -410.02607 0 1480700 -410.02607 -410.02607 6.0443959e-05 -0.00040730025 0.00033124329 0.00025738883 -410.02607 0 1480744 -410.02607 -410.02607 -3.7422573e-07 4.4809809e-06 -1.6307715e-06 -3.9728866e-06 -410.02607 0 Loop time of 0.499595 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 = -410.019840236 -410.02607365 -410.02607365 Force two-norm initial, final = 1.04505 9.45442e-09 Force max component initial, final = 0.993853 3.83642e-09 Final line search alpha, max atom move = 1 3.83642e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39718 | 0.39718 | 0.39718 | 0.0 | 79.50 Neigh | 0.037162 | 0.037162 | 0.037162 | 0.0 | 7.44 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 3.51 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.04697 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1480744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480744 -410.1185 -410.1185 -359.84072 105.0483 -15.616596 -1168.9539 -410.1185 0 1480800 -410.12504 -410.12504 -26.945027 -48.992347 41.261544 -73.104278 -410.12504 0 1480900 -410.12513 -410.12513 -6.0044281 -6.5694549 -5.5502746 -5.8935549 -410.12513 0 1481000 -410.12513 -410.12513 -0.24257379 -0.1419524 -0.29122557 -0.2945434 -410.12513 0 1481100 -410.12513 -410.12513 -0.0001178782 -0.0033496228 -0.0031800468 0.006176035 -410.12513 0 1481200 -410.12513 -410.12513 -0.00017916491 -0.00015432319 -0.00019833652 -0.00018483502 -410.12513 0 1481300 -410.12513 -410.12513 2.2147121e-09 5.4280812e-08 -2.4110534e-08 -2.3526142e-08 -410.12513 0 1481369 -410.12513 -410.12513 3.0418101e-10 3.5147845e-09 -5.2423118e-09 2.6400703e-09 -410.12513 0 Loop time of 0.495446 on 1 procs for 625 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 = -410.118496128 -410.125132868 -410.125132868 Force two-norm initial, final = 1.05391 6.52374e-12 Force max component initial, final = 1.00102 4.48783e-12 Final line search alpha, max atom move = 1 4.48783e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3977 | 0.3977 | 0.3977 | 0.0 | 80.27 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 6.54 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04734 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1481369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481369 -410.21842 -410.21842 -357.98016 59.656469 -6.344137 -1127.2528 -410.21842 0 1481400 -410.22453 -410.22453 -64.769755 -162.60273 -47.970494 16.263957 -410.22453 0 1481500 -410.22489 -410.22489 0.23652454 0.035558948 0.44803794 0.22597674 -410.22489 0 1481600 -410.22489 -410.22489 0.071278275 0.14544151 0.064857572 0.0035357422 -410.22489 0 1481700 -410.22489 -410.22489 -4.8306394e-05 -0.027772176 0.016508109 0.011119148 -410.22489 0 1481800 -410.22489 -410.22489 -2.7274256e-05 -3.8876812e-06 0.00026222713 -0.00034016222 -410.22489 0 1481865 -410.22489 -410.22489 1.622669e-06 1.3590667e-06 1.5243465e-06 1.9845938e-06 -410.22489 0 Loop time of 0.397718 on 1 procs for 496 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 = -410.218421318 -410.224888557 -410.224888557 Force two-norm initial, final = 1.01657 2.65698e-09 Force max component initial, final = 0.965 1.6993e-09 Final line search alpha, max atom move = 1 1.6993e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32087 | 0.32087 | 0.32087 | 0.0 | 80.68 Neigh | 0.023676 | 0.023676 | 0.023676 | 0.0 | 5.95 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.47 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.03876 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1481865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481865 -410.31314 -410.31314 -334.21208 4.9974737 18.977293 -1026.611 -410.31314 0 1481900 -410.31835 -410.31835 -14.386351 41.546959 1.7202519 -86.426264 -410.31835 0 1482000 -410.31872 -410.31872 -1.6217827 -0.51976557 -1.9527067 -2.3928759 -410.31872 0 1482100 -410.31872 -410.31872 -0.44234888 -0.53539176 0.54182422 -1.3334791 -410.31872 0 1482200 -410.31872 -410.31872 -0.20181056 -0.47561608 -0.22804111 0.098225515 -410.31872 0 1482300 -410.31872 -410.31872 -0.052329649 -0.14096187 -0.40297746 0.38695038 -410.31872 0 1482400 -410.31872 -410.31872 -2.1564996e-05 0.00018287919 -6.2583212e-05 -0.00018499097 -410.31872 0 1482500 -410.31872 -410.31872 -4.344609e-06 -4.8295848e-06 3.1162342e-05 -3.9366584e-05 -410.31872 0 1482600 -410.31872 -410.31872 2.0658359e-07 -2.0515114e-06 3.0878029e-06 -4.1654081e-07 -410.31872 0 1482683 -410.31872 -410.31872 1.0114952e-08 1.2203647e-08 6.4474207e-09 1.1693788e-08 -410.31872 0 Loop time of 0.639581 on 1 procs for 818 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 = -410.313140251 -410.318719148 -410.318719148 Force two-norm initial, final = 0.926772 1.90427e-11 Force max component initial, final = 0.878575 1.04391e-11 Final line search alpha, max atom move = 1 1.04391e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52508 | 0.52508 | 0.52508 | 0.0 | 82.10 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 4.40 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.45 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.12 Other | | 0.06337 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 68 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 : 1482683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482683 -410.39502 -410.39502 -283.60185 -55.638375 62.416343 -857.58351 -410.39502 0 1482700 -410.39853 -410.39853 -8.858376 3.6879053 -12.682577 -17.580457 -410.39853 0 1482800 -410.39903 -410.39903 -2.5507518 -3.9294427 -3.3276923 -0.39512028 -410.39903 0 1482900 -410.39903 -410.39903 -0.65729301 -0.20639189 -0.78755518 -0.97793197 -410.39903 0 1483000 -410.39903 -410.39903 -0.17363511 0.19333 -0.34600598 -0.36822936 -410.39903 0 1483100 -410.39903 -410.39903 0.015967133 -0.0035599977 0.035077276 0.01638412 -410.39903 0 1483200 -410.39903 -410.39903 8.1982683e-06 -2.7951996e-06 2.1098495e-05 6.2915094e-06 -410.39903 0 1483300 -410.39903 -410.39903 3.6525787e-07 2.4618809e-07 2.7993273e-07 5.6965279e-07 -410.39903 0 1483347 -410.39903 -410.39903 -4.0213436e-11 1.2159917e-09 -1.5076003e-09 1.7096828e-10 -410.39903 0 Loop time of 0.485114 on 1 procs for 664 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 = -410.395016176 -410.399033741 -410.399033741 Force two-norm initial, final = 0.778724 3.59661e-12 Force max component initial, final = 0.733717 1.28946e-12 Final line search alpha, max atom move = 1 1.28946e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40508 | 0.40508 | 0.40508 | 0.0 | 83.50 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.20 Comm | 0.01627 | 0.01627 | 0.01627 | 0.0 | 3.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.0475 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1483347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483347 -410.45643 -410.45643 -206.82714 -121.62956 119.23833 -618.0902 -410.45643 0 1483400 -410.45853 -410.45853 -40.07882 -34.319536 -27.863264 -58.053659 -410.45853 0 1483500 -410.4586 -410.4586 -0.90966599 -3.6074262 1.4648419 -0.58641366 -410.4586 0 1483600 -410.4586 -410.4586 1.9400302 2.689343 1.086671 2.0440766 -410.4586 0 1483700 -410.4586 -410.4586 0.34500347 0.21491625 4.5662976 -3.7462034 -410.4586 0 1483800 -410.4586 -410.4586 -0.0070104182 -0.0093320217 -0.029761768 0.018062535 -410.4586 0 1483900 -410.4586 -410.4586 0.0018355383 0.0023887957 0.0010120791 0.00210574 -410.4586 0 1484000 -410.4586 -410.4586 -2.3239114e-05 -2.9820557e-05 1.536358e-05 -5.5260364e-05 -410.4586 0 1484060 -410.4586 -410.4586 -6.8976752e-07 -4.9251666e-07 -8.1378453e-07 -7.6300137e-07 -410.4586 0 Loop time of 0.532598 on 1 procs for 713 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 = -410.456431627 -410.458597152 -410.458597152 Force two-norm initial, final = 0.578922 1.29073e-09 Force max component initial, final = 0.528694 6.95884e-10 Final line search alpha, max atom move = 1 6.95884e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43722 | 0.43722 | 0.43722 | 0.0 | 82.09 Neigh | 0.025464 | 0.025464 | 0.025464 | 0.0 | 4.78 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 3.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.05102 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1484060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484060 -410.4918 -410.4918 -112.40947 -188.71838 180.14514 -328.65516 -410.4918 0 1484100 -410.49246 -410.49246 14.499199 -4.7786807 31.444846 16.831433 -410.49246 0 1484200 -410.49248 -410.49248 -1.0495319 -0.93056743 -0.65615996 -1.5618684 -410.49248 0 1484300 -410.49248 -410.49248 -1.829203 0.15390653 -2.44632 -3.1951957 -410.49248 0 1484400 -410.49249 -410.49249 -0.58816712 -0.99837798 -0.33571296 -0.43041043 -410.49249 0 1484500 -410.49249 -410.49249 -0.0091349395 -0.031898252 -0.10164794 0.10614138 -410.49249 0 1484600 -410.49249 -410.49249 -0.00018691578 -0.0022302594 0.0031763443 -0.0015068322 -410.49249 0 1484700 -410.49249 -410.49249 -3.0206656e-06 -5.5712867e-06 -4.2918308e-06 8.0112055e-07 -410.49249 0 1484800 -410.49249 -410.49249 -3.4560603e-07 -3.8828056e-07 -3.178627e-07 -3.3067484e-07 -410.49249 0 1484853 -410.49249 -410.49249 7.07226e-09 -7.1444507e-09 5.3627176e-09 2.2998513e-08 -410.49249 0 Loop time of 0.595162 on 1 procs for 793 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 = -410.491799482 -410.492485324 -410.492485324 Force two-norm initial, final = 0.373882 2.13699e-11 Force max component initial, final = 0.281075 1.96705e-11 Final line search alpha, max atom move = 1 1.96705e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50234 | 0.50234 | 0.50234 | 0.0 | 84.40 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 2.13 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05951 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1484853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484853 -410.49961 -410.49961 -17.29782 -250.86175 233.32508 -34.356796 -410.49961 0 1484900 -410.4997 -410.4997 -0.55874724 -0.35709746 -6.7210635 5.4019193 -410.4997 0 1485000 -410.4997 -410.4997 -1.4623894 -1.1686045 -2.0716845 -1.1468793 -410.4997 0 1485100 -410.4997 -410.4997 -0.016750025 -0.024683284 0.048645617 -0.074212407 -410.4997 0 1485200 -410.4997 -410.4997 0.0022872524 0.0033483595 0.0023562938 0.0011571039 -410.4997 0 1485300 -410.4997 -410.4997 4.7529196e-09 4.7464809e-08 -5.7183479e-08 2.3977428e-08 -410.4997 0 1485380 -410.4997 -410.4997 2.2109984e-08 1.6437228e-08 2.3811186e-08 2.6081537e-08 -410.4997 0 Loop time of 0.377735 on 1 procs for 527 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 = -410.499613593 -410.49969869 -410.49969869 Force two-norm initial, final = 0.295773 3.53651e-11 Force max component initial, final = 0.214525 2.23037e-11 Final line search alpha, max atom move = 1 2.23037e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 85.37 Neigh | 0.0046575 | 0.0046575 | 0.0046575 | 0.0 | 1.23 Comm | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.32 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.13 Other | | 0.03749 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1485380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485380 -410.48298 -410.48298 59.81254 -302.90533 268.2857 214.05726 -410.48298 0 1485400 -410.48326 -410.48326 8.2402434 -16.493267 35.748749 5.4652484 -410.48326 0 1485500 -410.48328 -410.48328 -0.61300285 -1.4638929 -2.3379998 1.9628841 -410.48328 0 1485600 -410.48328 -410.48328 0.074980024 0.063303152 0.095277492 0.066359427 -410.48328 0 1485700 -410.48328 -410.48328 -0.0062402489 -0.0071627244 -0.0042053132 -0.0073527092 -410.48328 0 1485800 -410.48328 -410.48328 2.248046e-07 1.2514082e-06 1.3450326e-06 -1.922027e-06 -410.48328 0 1485900 -410.48328 -410.48328 1.0891084e-08 2.3542984e-09 -1.2989041e-08 4.3307994e-08 -410.48328 0 1486000 -410.48328 -410.48328 1.4090377e-08 1.0882291e-08 1.5797697e-08 1.5591144e-08 -410.48328 0 1486010 -410.48328 -410.48328 1.5056177e-08 -8.6112338e-09 2.5490164e-08 2.8289599e-08 -410.48328 0 Loop time of 0.473889 on 1 procs for 630 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 = -410.482977317 -410.483279608 -410.483279608 Force two-norm initial, final = 0.396568 3.62109e-11 Force max component initial, final = 0.259027 2.41901e-11 Final line search alpha, max atom move = 1 2.41901e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40182 | 0.40182 | 0.40182 | 0.0 | 84.79 Neigh | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 1.72 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 3.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.04765 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1486010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486010 -410.44807 -410.44807 110.79722 -337.35497 281.1021 388.64454 -410.44807 0 1486100 -410.44893 -410.44893 -2.8809811 15.614928 -7.790949 -16.466922 -410.44893 0 1486200 -410.44893 -410.44893 0.23482603 0.57238178 0.31268044 -0.18058415 -410.44893 0 1486300 -410.44893 -410.44893 0.00017480525 0.0002157879 0.0016709311 -0.0013623032 -410.44893 0 1486400 -410.44893 -410.44893 7.0810644e-05 7.4234912e-05 7.1809962e-05 6.638706e-05 -410.44893 0 1486500 -410.44893 -410.44893 5.1942629e-08 8.0001435e-09 9.62687e-08 5.1559044e-08 -410.44893 0 1486510 -410.44893 -410.44893 1.3575012e-09 2.4484415e-10 -6.2961084e-09 1.0123768e-08 -410.44893 0 Loop time of 0.408098 on 1 procs for 500 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 = -410.448071245 -410.448929446 -410.448929446 Force two-norm initial, final = 0.515151 1.097e-11 Force max component initial, final = 0.332361 8.65671e-12 Final line search alpha, max atom move = 1 8.65671e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33807 | 0.33807 | 0.33807 | 0.0 | 82.84 Neigh | 0.013977 | 0.013977 | 0.013977 | 0.0 | 3.42 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.38 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.04162 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1486510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486510 -410.49004 -410.49004 -117.93915 -14.247126 68.403081 -407.97339 -410.49004 0 1486600 -410.49102 -410.49102 -0.70273352 0.57704389 -0.835636 -1.8496085 -410.49102 0 1486700 -410.49102 -410.49102 -0.38535411 0.36567472 -1.0729158 -0.44882129 -410.49102 0 1486800 -410.49102 -410.49102 0.019302342 0.049074976 0.02077087 -0.011938821 -410.49102 0 1486900 -410.49102 -410.49102 -1.5617183e-05 -0.00034366756 0.00038300808 -8.6192071e-05 -410.49102 0 1487000 -410.49102 -410.49102 -3.0636251e-08 -3.3824272e-08 -3.594159e-08 -2.2142891e-08 -410.49102 0 1487022 -410.49102 -410.49102 -1.0653931e-08 -1.684539e-09 -2.3324376e-08 -6.9528778e-09 -410.49102 0 Loop time of 0.403539 on 1 procs for 512 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 = -410.490040262 -410.491018175 -410.491018175 Force two-norm initial, final = 0.376587 2.44905e-11 Force max component initial, final = 0.348918 1.99443e-11 Final line search alpha, max atom move = 1 1.99443e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33012 | 0.33012 | 0.33012 | 0.0 | 81.81 Neigh | 0.019542 | 0.019542 | 0.019542 | 0.0 | 4.84 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 3.40 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.14 Other | | 0.03952 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 47 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 : 1487022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487022 -410.44916 -410.44916 123.6414 -357.62155 301.02529 427.52046 -410.44916 0 1487100 -410.45021 -410.45021 -3.1969155 -5.3029751 -4.2977784 0.01000711 -410.45021 0 1487200 -410.45021 -410.45021 1.6365025 0.67915435 3.1058538 1.1244994 -410.45021 0 1487300 -410.45021 -410.45021 -0.61012432 -1.0621099 -0.85484111 0.08657811 -410.45021 0 1487400 -410.45021 -410.45021 0.31394436 0.51227408 0.65566703 -0.22610802 -410.45021 0 1487500 -410.45021 -410.45021 3.8797371e-05 -0.00023738238 0.000136396 0.00021737849 -410.45021 0 1487600 -410.45021 -410.45021 1.0267482e-07 -1.1069175e-07 1.1212831e-05 -1.0794115e-05 -410.45021 0 1487700 -410.45021 -410.45021 7.4373006e-09 5.8538834e-08 -8.5285505e-09 -2.7698382e-08 -410.45021 0 1487717 -410.45021 -410.45021 -4.1040257e-08 -5.3015847e-08 -3.2372048e-08 -3.7732874e-08 -410.45021 0 Loop time of 0.538999 on 1 procs for 695 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 = -410.449158353 -410.450214921 -410.450214921 Force two-norm initial, final = 0.557836 6.39409e-11 Force max component initial, final = 0.365603 4.53559e-11 Final line search alpha, max atom move = 1 4.53559e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45183 | 0.45183 | 0.45183 | 0.0 | 83.83 Neigh | 0.014471 | 0.014471 | 0.014471 | 0.0 | 2.68 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 3.34 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.13 Other | | 0.05388 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1487717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487717 -410.40202 -410.40202 146.34151 -324.486 276.40745 487.10308 -410.40202 0 1487800 -410.40332 -410.40332 7.8630131 14.400504 7.7837381 1.4047975 -410.40332 0 1487900 -410.40332 -410.40332 0.98417232 2.0103649 0.21056691 0.73158513 -410.40332 0 1488000 -410.40332 -410.40332 0.62228173 0.98484498 0.01352674 0.86847347 -410.40332 0 1488100 -410.40332 -410.40332 0.47720452 0.9434969 0.88065575 -0.3925391 -410.40332 0 1488200 -410.40332 -410.40332 0.01662942 0.060967774 -0.031602525 0.020523011 -410.40332 0 1488300 -410.40332 -410.40332 0.027073275 0.0099781991 0.034989375 0.036252251 -410.40332 0 1488400 -410.40332 -410.40332 0.0042790393 -0.018825496 0.036306823 -0.0046442089 -410.40332 0 1488403 -410.40332 -410.40332 -0.0065500831 -0.019781074 0.023995413 -0.023864588 -410.40332 0 Loop time of 0.525026 on 1 procs for 686 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 = -410.40202437 -410.403324013 -410.403324013 Force two-norm initial, final = 0.573592 3.78734e-05 Force max component initial, final = 0.416592 2.05208e-05 Final line search alpha, max atom move = 1 2.05208e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 83.29 Neigh | 0.018074 | 0.018074 | 0.018074 | 0.0 | 3.44 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 3.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.05143 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1488403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488403 -410.35505 -410.35505 167.50057 -241.99749 240.7618 503.73741 -410.35505 0 1488500 -410.35634 -410.35634 -0.44927077 -0.34920212 -0.22129877 -0.77731141 -410.35634 0 1488600 -410.35634 -410.35634 -0.98394346 -0.28743475 -2.303503 -0.36089267 -410.35634 0 1488700 -410.35634 -410.35634 -0.056883177 -0.11288674 -0.017290309 -0.040472485 -410.35634 0 1488800 -410.35634 -410.35634 -0.029060664 -0.041940048 -0.038763687 -0.0064782568 -410.35634 0 1488900 -410.35634 -410.35634 -0.00011310924 0.0026032234 -0.0020363125 -0.00090623862 -410.35634 0 1489000 -410.35634 -410.35634 -7.746307e-07 -3.9203864e-06 2.7375586e-06 -1.1410643e-06 -410.35634 0 1489100 -410.35634 -410.35634 -1.7094463e-07 -1.2981598e-07 -1.2830711e-07 -2.5471081e-07 -410.35634 0 1489102 -410.35634 -410.35634 -6.7367153e-08 -5.5557214e-08 -9.575989e-08 -5.0784356e-08 -410.35634 0 Loop time of 0.521039 on 1 procs for 699 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 = -410.355046129 -410.356342968 -410.356342968 Force two-norm initial, final = 0.541764 1.23311e-10 Force max component initial, final = 0.430863 8.19077e-11 Final line search alpha, max atom move = 1 8.19077e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43558 | 0.43558 | 0.43558 | 0.0 | 83.60 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 3.24 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 3.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.13 Other | | 0.05064 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 42 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 : 1489102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489102 -410.31294 -410.31294 185.90589 -122.07595 198.68182 481.11181 -410.31294 0 1489200 -410.31403 -410.31403 2.5182344 5.269044 2.264495 0.021164241 -410.31403 0 1489300 -410.31404 -410.31404 2.014592 -1.5562134 4.2097552 3.3902342 -410.31404 0 1489400 -410.31404 -410.31404 1.0010987 0.87110148 -0.32125782 2.4534526 -410.31404 0 1489500 -410.31404 -410.31404 0.53835622 0.81928746 0.25788073 0.53790046 -410.31404 0 1489600 -410.31404 -410.31404 0.0020202659 -0.01679938 0.011797632 0.011062545 -410.31404 0 1489700 -410.31404 -410.31404 -5.852948e-05 -0.00022791813 0.00012918119 -7.6851505e-05 -410.31404 0 1489800 -410.31404 -410.31404 5.0849196e-06 5.1028009e-06 7.2889535e-06 2.8630043e-06 -410.31404 0 1489892 -410.31404 -410.31404 -3.6851934e-08 -1.0361826e-08 9.5743692e-08 -1.9593767e-07 -410.31404 0 Loop time of 0.615821 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 = -410.312939971 -410.314037718 -410.314037718 Force two-norm initial, final = 0.477514 1.87917e-10 Force max component initial, final = 0.411561 1.67602e-10 Final line search alpha, max atom move = 1 1.67602e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51758 | 0.51758 | 0.51758 | 0.0 | 84.05 Neigh | 0.015732 | 0.015732 | 0.015732 | 0.0 | 2.55 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.28 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.06141 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1489892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489892 -410.27903 -410.27903 189.61066 -1.9170132 152.65098 418.09803 -410.27903 0 1489900 -410.2796 -410.2796 128.34971 48.459298 230.38888 106.20095 -410.2796 0 1490000 -410.27981 -410.27981 2.3888554 2.6476896 2.6124715 1.9064051 -410.27981 0 1490100 -410.27981 -410.27981 -1.0022531 -1.1902543 -0.18658193 -1.629923 -410.27981 0 1490200 -410.27981 -410.27981 0.0023785054 0.051183327 -0.016198652 -0.027849159 -410.27981 0 1490300 -410.27981 -410.27981 0.00096608825 -0.011807474 0.018116628 -0.0034108895 -410.27981 0 1490400 -410.27981 -410.27981 -6.0881351e-06 -1.0267712e-05 -3.2854666e-06 -4.7112263e-06 -410.27981 0 1490500 -410.27981 -410.27981 -2.5058997e-08 -1.8523788e-08 -2.7753055e-08 -2.8900149e-08 -410.27981 0 1490518 -410.27981 -410.27981 -1.0755012e-08 -9.7216522e-09 -1.7679867e-08 -4.8635183e-09 -410.27981 0 Loop time of 0.490585 on 1 procs for 626 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 = -410.279034377 -410.279807933 -410.279807933 Force two-norm initial, final = 0.3973 1.85501e-11 Force max component initial, final = 0.357706 1.51281e-11 Final line search alpha, max atom move = 1 1.51281e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40957 | 0.40957 | 0.40957 | 0.0 | 83.49 Neigh | 0.015558 | 0.015558 | 0.015558 | 0.0 | 3.17 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.29 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.13 Other | | 0.04852 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1490518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490518 -410.25552 -410.25552 161.01288 66.192645 101.51992 315.32608 -410.25552 0 1490600 -410.25592 -410.25592 3.5184942 1.9777212 5.094883 3.4828783 -410.25592 0 1490700 -410.25592 -410.25592 -0.20526843 -0.19818537 -0.42274097 0.0051210502 -410.25592 0 1490800 -410.25592 -410.25592 -0.32630366 -0.14596287 -0.81418942 -0.018758701 -410.25592 0 1490900 -410.25592 -410.25592 -0.0075203609 -0.019449951 -0.11165914 0.10854801 -410.25592 0 1491000 -410.25592 -410.25592 -2.9393193e-05 9.3431629e-05 -2.6467858e-06 -0.00017896442 -410.25592 0 1491100 -410.25592 -410.25592 2.9573906e-09 1.8868789e-08 5.8051115e-10 -1.0577129e-08 -410.25592 0 1491154 -410.25592 -410.25592 -5.8439474e-09 -1.0546208e-08 -1.0119673e-08 3.1340386e-09 -410.25592 0 Loop time of 0.656211 on 1 procs for 636 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 = -410.255516997 -410.255923011 -410.255923011 Force two-norm initial, final = 0.299783 1.51883e-11 Force max component initial, final = 0.269817 9.02503e-12 Final line search alpha, max atom move = 1 9.02503e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 88.15 Neigh | 0.013024 | 0.013024 | 0.013024 | 0.0 | 1.98 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 2.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.04785 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1491154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491154 -410.24361 -410.24361 95.083419 58.880011 44.080988 182.28926 -410.24361 0 1491200 -410.24372 -410.24372 1.3685736 5.83784 0.030182325 -1.7623016 -410.24372 0 1491300 -410.24372 -410.24372 0.1921747 0.29647636 0.053389866 0.22665787 -410.24372 0 1491400 -410.24372 -410.24372 0.055671287 0.13505987 -0.039896201 0.071850193 -410.24372 0 1491500 -410.24372 -410.24372 0.0074430161 0.001001822 0.006755959 0.014571267 -410.24372 0 1491600 -410.24372 -410.24372 -1.2888878e-07 -4.2071739e-05 -3.7464452e-05 7.9149525e-05 -410.24372 0 1491604 -410.24372 -410.24372 -8.7346735e-07 -3.6724634e-07 6.5566953e-07 -2.9088252e-06 -410.24372 0 Loop time of 0.389105 on 1 procs for 450 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 = -410.243610821 -410.243723859 -410.243723859 Force two-norm initial, final = 0.172584 8.25344e-09 Force max component initial, final = 0.156 2.48932e-09 Final line search alpha, max atom move = 1 2.48932e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32483 | 0.32483 | 0.32483 | 0.0 | 83.48 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 2.64 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.13 Other | | 0.04018 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1491604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491604 -410.24356 -410.24356 7.684944 5.0180842 -16.364771 34.401519 -410.24356 0 1491700 -410.24358 -410.24358 0.91727153 0.074834848 1.8503547 0.82662504 -410.24358 0 1491800 -410.24358 -410.24358 -0.14746578 0.034467549 -0.16340185 -0.31346303 -410.24358 0 1491900 -410.24358 -410.24358 -0.26579944 -0.24031005 -0.45880516 -0.098283121 -410.24358 0 1492000 -410.24358 -410.24358 -0.032761061 -0.033589823 -0.048719801 -0.015973559 -410.24358 0 1492100 -410.24358 -410.24358 -0.0023535311 0.00098151686 -0.0067812254 -0.0012608847 -410.24358 0 1492200 -410.24358 -410.24358 -1.784682e-05 -4.9990423e-05 -5.284993e-05 4.9299894e-05 -410.24358 0 1492300 -410.24358 -410.24358 -7.0855126e-07 -2.2244575e-06 3.419322e-07 -2.4312846e-07 -410.24358 0 1492400 -410.24358 -410.24358 -1.1669877e-07 -7.3381092e-08 -1.0241716e-07 -1.7429805e-07 -410.24358 0 1492485 -410.24358 -410.24358 -5.1673969e-09 -1.0596387e-08 -1.5628925e-08 1.0723122e-08 -410.24358 0 Loop time of 0.697502 on 1 procs for 881 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 = -410.243562205 -410.243576952 -410.243576952 Force two-norm initial, final = 0.0371122 1.8669e-11 Force max component initial, final = 0.0294423 1.33762e-11 Final line search alpha, max atom move = 1 1.33762e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60331 | 0.60331 | 0.60331 | 0.0 | 86.50 Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.14 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 3.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.13 Other | | 0.07023 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1492485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492485 -410.25477 -410.25477 -73.158101 -33.617932 -72.902178 -112.95419 -410.25477 0 1492500 -410.2549 -410.2549 -23.326533 -56.663191 -13.473109 0.15670249 -410.2549 0 1492600 -410.25491 -410.25491 -0.084726495 0.21553066 -0.4835943 0.013884161 -410.25491 0 1492700 -410.25491 -410.25491 -0.17869828 0.026285834 -0.3396468 -0.22273387 -410.25491 0 1492800 -410.25491 -410.25491 0.0053859599 0.0074229565 0.016339106 -0.0076041829 -410.25491 0 1492900 -410.25491 -410.25491 -0.00095636404 -0.0004198798 0.00050347889 -0.0029526912 -410.25491 0 1492964 -410.25491 -410.25491 -6.8895646e-07 -1.0241845e-05 1.025872e-05 -2.0837448e-06 -410.25491 0 Loop time of 0.399417 on 1 procs for 479 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 = -410.254766416 -410.254914295 -410.254914295 Force two-norm initial, final = 0.13074 1.27017e-08 Force max component initial, final = 0.0966713 8.77945e-09 Final line search alpha, max atom move = 1 8.77945e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33823 | 0.33823 | 0.33823 | 0.0 | 84.68 Neigh | 0.0061431 | 0.0061431 | 0.0061431 | 0.0 | 1.54 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 3.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.13 Other | | 0.04119 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1492964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492964 -410.27606 -410.27606 -126.95261 -10.740623 -121.77043 -248.34678 -410.27606 0 1493000 -410.27649 -410.27649 -18.493274 -4.966299 -15.527417 -34.986107 -410.27649 0 1493100 -410.27651 -410.27651 1.7236103 3.7698327 1.35245 0.048548341 -410.27651 0 1493200 -410.27651 -410.27651 0.93336255 1.7879531 0.13292682 0.87920777 -410.27651 0 1493300 -410.27651 -410.27651 0.42222296 0.27750632 0.17005035 0.81911221 -410.27651 0 1493400 -410.27651 -410.27651 -0.025141754 0.023257344 -0.062189214 -0.03649339 -410.27651 0 1493427 -410.27651 -410.27651 0.030116685 0.034046992 0.028187083 0.028115981 -410.27651 0 Loop time of 0.385661 on 1 procs for 463 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 = -410.276060083 -410.276510417 -410.276510417 Force two-norm initial, final = 0.253558 4.8149e-05 Force max component initial, final = 0.212534 2.91339e-05 Final line search alpha, max atom move = 1 2.91339e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3182 | 0.3182 | 0.3182 | 0.0 | 82.51 Neigh | 0.018444 | 0.018444 | 0.018444 | 0.0 | 4.78 Comm | 0.012565 | 0.012565 | 0.012565 | 0.0 | 3.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03593 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 40 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 : 1493427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493427 -410.30597 -410.30597 -154.6476 67.629195 -164.99202 -366.57997 -410.30597 0 1493500 -410.30679 -410.30679 -6.1595717 2.2268908 -13.989018 -6.7165881 -410.30679 0 1493600 -410.3068 -410.3068 -1.0230953 -1.7320913 -0.42343865 -0.91375586 -410.3068 0 1493700 -410.3068 -410.3068 -1.2030235 -2.0807652 -0.081010482 -1.4472948 -410.3068 0 1493800 -410.3068 -410.3068 -0.73744791 -0.74277481 -0.67751252 -0.79205641 -410.3068 0 1493900 -410.3068 -410.3068 -0.0071818324 -0.0075799345 -0.0066877969 -0.0072777658 -410.3068 0 1493940 -410.3068 -410.3068 -0.031473315 -0.038397075 -0.016658873 -0.039363997 -410.3068 0 Loop time of 0.424074 on 1 procs for 513 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 = -410.305969803 -410.306804472 -410.306804472 Force two-norm initial, final = 0.368144 4.92691e-05 Force max component initial, final = 0.313685 3.36853e-05 Final line search alpha, max atom move = 1 3.36853e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3431 | 0.3431 | 0.3431 | 0.0 | 80.91 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 5.96 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.41 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.0406 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 62 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 : 1493940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493940 -410.34259 -410.34259 -169.1985 159.0624 -206.03462 -460.62328 -410.34259 0 1494000 -410.34375 -410.34375 -24.766521 2.86199 -47.537615 -29.623938 -410.34375 0 1494100 -410.3438 -410.3438 -5.5916803 -3.2011097 -8.5942927 -4.9796385 -410.3438 0 1494200 -410.3438 -410.3438 -2.5560636 -3.4776049 -1.1182715 -3.0723144 -410.3438 0 1494300 -410.3438 -410.3438 -1.3026772 -0.82105815 -1.8983179 -1.1886554 -410.3438 0 1494400 -410.3438 -410.3438 -0.14098411 -0.23822242 -0.52542211 0.3406922 -410.3438 0 1494500 -410.3438 -410.3438 -0.0031278938 -0.0094706154 0.0032866539 -0.00319972 -410.3438 0 1494600 -410.3438 -410.3438 -0.00041087045 -0.00068649655 0.0041151859 -0.0046613006 -410.3438 0 1494700 -410.3438 -410.3438 -1.85351e-05 1.2815456e-05 2.8080676e-05 -9.6501432e-05 -410.3438 0 1494750 -410.3438 -410.3438 -3.9256028e-09 -5.6023691e-09 4.1526878e-09 -1.0327127e-08 -410.3438 0 Loop time of 0.693406 on 1 procs for 810 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 = -410.342585778 -410.343799224 -410.343799224 Force two-norm initial, final = 0.472755 2.93512e-11 Force max component initial, final = 0.394108 8.83658e-12 Final line search alpha, max atom move = 1 8.83658e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57285 | 0.57285 | 0.57285 | 0.0 | 82.61 Neigh | 0.030559 | 0.030559 | 0.030559 | 0.0 | 4.41 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.25 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.06645 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 76 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 : 1494750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494750 -410.38298 -410.38298 -174.24697 233.42627 -244.37076 -511.79641 -410.38298 0 1494800 -410.38436 -410.38436 -22.422702 -31.951664 -29.892885 -5.4235585 -410.38436 0 1494900 -410.38442 -410.38442 -0.33036211 0.30285249 -4.8752942 3.5813554 -410.38442 0 1495000 -410.38443 -410.38443 0.75043824 -0.55534922 0.84905314 1.9576108 -410.38443 0 1495100 -410.38443 -410.38443 0.99078506 0.06078654 2.2483619 0.66320672 -410.38443 0 1495200 -410.38443 -410.38443 -0.0020277083 -0.0025926255 -0.0004884774 -0.0030020221 -410.38443 0 1495300 -410.38443 -410.38443 1.1804503e-05 1.7258434e-07 3.6119166e-05 -8.7824111e-07 -410.38443 0 1495400 -410.38443 -410.38443 5.308873e-06 8.7092004e-06 2.7098874e-06 4.5075311e-06 -410.38443 0 1495500 -410.38443 -410.38443 2.1245992e-08 2.7814601e-08 -4.8054375e-09 4.0728812e-08 -410.38443 0 1495542 -410.38443 -410.38443 5.587677e-09 -5.9481337e-10 3.1030874e-08 -1.3673029e-08 -410.38443 0 Loop time of 0.684736 on 1 procs for 792 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 = -410.382983534 -410.384426402 -410.384426402 Force two-norm initial, final = 0.544056 3.82001e-11 Force max component initial, final = 0.437827 2.65449e-11 Final line search alpha, max atom move = 1 2.65449e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 81.44 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 5.42 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 3.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.06567 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 80 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 : 1495542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495542 -410.42258 -410.42258 -161.7608 284.4705 -275.72381 -494.02909 -410.42258 0 1495600 -410.42389 -410.42389 18.09696 17.46002 16.969536 19.861325 -410.42389 0 1495700 -410.42392 -410.42392 0.42664997 -0.46288292 2.5842577 -0.84142484 -410.42392 0 1495800 -410.42392 -410.42392 0.16400253 0.23682734 0.12888516 0.12629507 -410.42392 0 1495900 -410.42392 -410.42392 0.0099508676 -0.0010009428 0.011978482 0.018875063 -410.42392 0 1496000 -410.42392 -410.42392 -0.00041963286 -0.00040986979 -0.00048464432 -0.00036438446 -410.42392 0 1496100 -410.42392 -410.42392 4.3891505e-08 -3.2000956e-07 -5.7086778e-07 1.0225519e-06 -410.42392 0 1496200 -410.42392 -410.42392 5.6983038e-10 -5.0077303e-09 4.8825125e-09 1.8347089e-09 -410.42392 0 1496245 -410.42392 -410.42392 -2.1692357e-09 -1.7554914e-09 6.2478352e-09 -1.1000051e-08 -410.42392 0 Loop time of 0.59248 on 1 procs for 703 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 = -410.422579443 -410.423924401 -410.423924401 Force two-norm initial, final = 0.558438 1.54488e-11 Force max component initial, final = 0.422562 9.40995e-12 Final line search alpha, max atom move = 1 9.40995e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49313 | 0.49313 | 0.49313 | 0.0 | 83.23 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.69 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 3.29 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05716 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1496245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496245 -410.45488 -410.45488 -121.17548 316.55172 -294.46431 -385.61383 -410.45488 0 1496300 -410.45571 -410.45571 -36.154031 -21.019197 -25.463834 -61.979061 -410.45571 0 1496400 -410.45575 -410.45575 0.96966254 0.91046259 -2.5396655 4.5381905 -410.45575 0 1496500 -410.45575 -410.45575 -0.88543601 -2.4161902 -0.82088098 0.58076317 -410.45575 0 1496600 -410.45575 -410.45575 0.11743172 0.63605538 -0.57835848 0.29459826 -410.45575 0 1496700 -410.45575 -410.45575 0.027588658 0.023481174 0.043728712 0.015556087 -410.45575 0 1496800 -410.45575 -410.45575 -3.0104617e-05 -4.0020768e-05 -8.5322147e-05 3.5029065e-05 -410.45575 0 1496900 -410.45575 -410.45575 2.5575973e-07 5.3661991e-06 -3.5995845e-07 -4.2389615e-06 -410.45575 0 1497000 -410.45575 -410.45575 3.015707e-09 -4.358012e-09 6.7848559e-09 6.6202771e-09 -410.45575 0 1497015 -410.45575 -410.45575 -4.1745127e-08 -6.9465371e-08 -2.9461152e-08 -2.6308857e-08 -410.45575 0 Loop time of 0.668674 on 1 procs for 770 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 = -410.454876331 -410.455747427 -410.455747427 Force two-norm initial, final = 0.50687 8.85027e-11 Force max component initial, final = 0.329782 5.93826e-11 Final line search alpha, max atom move = 1 5.93826e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 83.33 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 4.53 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 3.17 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.05915 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1497015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497015 -410.47218 -410.47218 -49.692559 328.24324 -295.63708 -181.68383 -410.47218 0 1497100 -410.47246 -410.47246 -8.4664382 -6.1618697 -6.9546826 -12.282762 -410.47246 0 1497200 -410.47247 -410.47247 -0.77069921 -1.6993304 -0.25487471 -0.35789253 -410.47247 0 1497300 -410.47247 -410.47247 -1.3268596 -0.19601954 -2.7989741 -0.98558524 -410.47247 0 1497400 -410.47247 -410.47247 1.2267857 0.90914115 1.6374948 1.133721 -410.47247 0 1497500 -410.47247 -410.47247 0.0028774614 -0.019547226 0.0045049145 0.023674696 -410.47247 0 1497534 -410.47247 -410.47247 0.0013621944 0.013877561 -7.1080396e-06 -0.0097838697 -410.47247 0 Loop time of 0.567598 on 1 procs for 519 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 = -410.472180413 -410.472467055 -410.472467055 Force two-norm initial, final = 0.412254 1.63888e-05 Force max component initial, final = 0.280687 1.18629e-05 Final line search alpha, max atom move = 1 1.18629e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41242 | 0.41242 | 0.41242 | 0.0 | 72.66 Neigh | 0.095373 | 0.095373 | 0.095373 | 0.0 | 16.80 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.99 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04225 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1497534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497534 -410.46745 -410.46745 46.057465 313.10967 -275.88818 100.9509 -410.46745 0 1497600 -410.46759 -410.46759 3.0471679 3.8450036 -0.34664259 5.6431426 -410.46759 0 1497700 -410.4676 -410.4676 -1.4222427 -2.6008301 -0.84552449 -0.82037352 -410.4676 0 1497800 -410.4676 -410.4676 -0.7475715 -0.24408709 -0.75464001 -1.2439874 -410.4676 0 1497900 -410.4676 -410.4676 -0.20409534 -0.14858442 -0.25781664 -0.20588496 -410.4676 0 1498000 -410.4676 -410.4676 -0.040305212 0.053522831 -0.066422425 -0.10801604 -410.4676 0 1498100 -410.4676 -410.4676 -0.0090232728 0.013167601 -0.041247654 0.0010102346 -410.4676 0 1498200 -410.4676 -410.4676 -0.0087265221 -0.0050559048 -0.010804512 -0.01031915 -410.4676 0 1498300 -410.4676 -410.4676 1.9525003e-07 -7.0205112e-05 -5.060993e-05 0.00012140079 -410.4676 0 1498400 -410.4676 -410.4676 1.233267e-09 3.380317e-09 -1.4673152e-09 1.7867994e-09 -410.4676 0 1498402 -410.4676 -410.4676 3.3230008e-09 -2.908516e-08 2.1314404e-08 1.7739759e-08 -410.4676 0 Loop time of 0.723187 on 1 procs for 868 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 = -410.46745179 -410.467596331 -410.467596331 Force two-norm initial, final = 0.36872 3.46584e-11 Force max component initial, final = 0.267734 2.48651e-11 Final line search alpha, max atom move = 1 2.48651e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62328 | 0.62328 | 0.62328 | 0.0 | 86.19 Neigh | 0.0077965 | 0.0077965 | 0.0077965 | 0.0 | 1.08 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 3.08 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.06876 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1498402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498402 -410.43673 -410.43673 153.08942 270.005 -234.72435 423.98762 -410.43673 0 1498500 -410.43767 -410.43767 1.1419767 3.1966 1.3609088 -1.1315788 -410.43767 0 1498600 -410.43767 -410.43767 -0.33823166 1.4207273 -3.1071869 0.67176468 -410.43767 0 1498700 -410.43767 -410.43767 0.51227299 0.67288638 0.73210473 0.13182785 -410.43767 0 1498800 -410.43767 -410.43767 -0.069766458 -0.048221759 -0.060130136 -0.10094748 -410.43767 0 1498900 -410.43767 -410.43767 -0.00065892863 -0.00052455085 -0.00018126829 -0.0012709667 -410.43767 0 1499000 -410.43767 -410.43767 -8.4660455e-07 8.1378222e-06 -1.8025736e-06 -8.8750622e-06 -410.43767 0 1499100 -410.43767 -410.43767 8.50737e-09 -1.6619745e-07 -8.5665106e-08 2.7738467e-07 -410.43767 0 1499200 -410.43767 -410.43767 1.3515921e-08 1.6363992e-08 6.6315683e-09 1.7552204e-08 -410.43767 0 1499254 -410.43767 -410.43767 -2.7222826e-09 1.3663137e-09 3.5174233e-09 -1.3050585e-08 -410.43767 0 Loop time of 1.10698 on 1 procs for 852 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 = -410.436730805 -410.437671523 -410.437671523 Force two-norm initial, final = 0.488617 1.16587e-11 Force max component initial, final = 0.362557 1.11587e-11 Final line search alpha, max atom move = 1 1.11587e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91897 | 0.91897 | 0.91897 | 0.0 | 83.02 Neigh | 0.026871 | 0.026871 | 0.026871 | 0.0 | 2.43 Comm | 0.060981 | 0.060981 | 0.060981 | 0.0 | 5.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.08 Other | | 0.09912 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1499254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499254 -410.38074 -410.38074 251.64812 201.31137 -178.8898 732.5228 -410.38074 0 1499300 -410.38326 -410.38326 2.1040042 -0.31548889 -0.95659963 7.5841012 -410.38326 0 1499400 -410.38338 -410.38338 1.8587937 -7.0427818 9.4259379 3.193225 -410.38338 0 1499500 -410.38338 -410.38338 -0.40999917 -0.19993563 -0.43820542 -0.59185646 -410.38338 0 1499600 -410.38338 -410.38338 -0.1869437 -0.25178443 -0.42448733 0.11544067 -410.38338 0 1499700 -410.38338 -410.38338 -0.001934549 0.018712039 -0.012251355 -0.012264331 -410.38338 0 1499800 -410.38338 -410.38338 -8.5695696e-05 -0.00038947705 -0.00017493216 0.00030732213 -410.38338 0 1499878 -410.38338 -410.38338 -3.8118923e-07 2.385389e-06 -1.1993738e-06 -2.329583e-06 -410.38338 0 Loop time of 0.529389 on 1 procs for 624 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 = -410.380740362 -410.3833803 -410.3833803 Force two-norm initial, final = 0.698397 5.09907e-09 Force max component initial, final = 0.626467 2.04041e-09 Final line search alpha, max atom move = 1 2.04041e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43207 | 0.43207 | 0.43207 | 0.0 | 81.62 Neigh | 0.027679 | 0.027679 | 0.027679 | 0.0 | 5.23 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 3.38 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.05101 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1499878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499878 -410.30435 -410.30435 324.7489 115.5452 -118.55812 977.25961 -410.30435 0 1499900 -410.30863 -410.30863 3.17239 3.2201103 14.014242 -7.7171821 -410.30863 0 1500000 -410.30897 -410.30897 3.2782338 -6.9714597 7.9290229 8.8771383 -410.30897 0 1500100 -410.30897 -410.30897 -0.30123327 -0.67294919 -0.19764017 -0.033110447 -410.30897 0 1500200 -410.30897 -410.30897 -0.17393272 -0.29212412 -0.24519443 0.015520378 -410.30897 0 1500300 -410.30897 -410.30897 0.13500711 0.19465708 0.17820094 0.03216331 -410.30897 0 1500400 -410.30897 -410.30897 -0.0016201058 -0.12488691 0.087061276 0.03296532 -410.30897 0 1500451 -410.30897 -410.30897 -0.008548203 0.010592651 -0.076274209 0.040036949 -410.30897 0 Loop time of 0.66129 on 1 procs for 573 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 = -410.304354843 -410.308970498 -410.308970498 Force two-norm initial, final = 0.893004 7.70259e-05 Force max component initial, final = 0.835937 6.52675e-05 Final line search alpha, max atom move = 1 6.52675e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51005 | 0.51005 | 0.51005 | 0.0 | 77.13 Neigh | 0.084854 | 0.084854 | 0.084854 | 0.0 | 12.83 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 2.61 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.04841 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1500451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500451 -410.2144 -410.2144 368.00398 27.550282 -63.008408 1139.4701 -410.2144 0 1500500 -410.22042 -410.22042 -8.6209156 -42.401419 26.161911 -9.6232391 -410.22042 0 1500600 -410.22059 -410.22059 2.2371213 4.1646641 -0.93539226 3.4820922 -410.22059 0 1500700 -410.22059 -410.22059 -0.45942399 0.98152678 -0.95655176 -1.403247 -410.22059 0 1500800 -410.22059 -410.22059 -0.082838353 -0.18618316 -0.29605041 0.23371851 -410.22059 0 1500900 -410.22059 -410.22059 0.00058812921 0.0010532911 -0.0007415468 0.0014526433 -410.22059 0 1501000 -410.22059 -410.22059 4.7646002e-07 5.6792063e-07 3.2838198e-07 5.3307744e-07 -410.22059 0 1501100 -410.22059 -410.22059 -6.1414168e-11 -3.4071926e-08 1.1823957e-08 2.2063727e-08 -410.22059 0 1501114 -410.22059 -410.22059 5.7631964e-09 5.5880204e-09 6.1107827e-09 5.5907861e-09 -410.22059 0 Loop time of 0.974208 on 1 procs for 663 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 = -410.214403877 -410.220592936 -410.220592936 Force two-norm initial, final = 1.03177 8.96556e-12 Force max component initial, final = 0.974937 5.23012e-12 Final line search alpha, max atom move = 1 5.23012e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79658 | 0.79658 | 0.79658 | 0.0 | 81.77 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 2.75 Comm | 0.019087 | 0.019087 | 0.019087 | 0.0 | 1.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.07 Other | | 0.1309 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 62 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 : 1501114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501114 -410.11781 -410.11781 387.88239 -47.665043 -19.942239 1231.2545 -410.11781 0 1501200 -410.12485 -410.12485 -2.6747596 -4.6820212 -0.052195708 -3.2900617 -410.12485 0 1501300 -410.12488 -410.12488 -1.1475358 1.1746038 -0.29866856 -4.3185426 -410.12488 0 1501400 -410.12488 -410.12488 -0.46245016 -0.60469855 -0.25971855 -0.52293338 -410.12488 0 1501500 -410.12488 -410.12488 4.919275e-05 0.0015413461 -0.0012651896 -0.00012857828 -410.12488 0 1501600 -410.12488 -410.12488 7.8950113e-06 8.3294664e-06 7.3505955e-06 8.004972e-06 -410.12488 0 1501667 -410.12488 -410.12488 -5.4809403e-09 -6.1237784e-09 -6.0148629e-09 -4.3041796e-09 -410.12488 0 Loop time of 0.646353 on 1 procs for 553 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 = -410.117811149 -410.124877687 -410.124877687 Force two-norm initial, final = 1.11449 9.22556e-12 Force max component initial, final = 1.05377 5.24373e-12 Final line search alpha, max atom move = 1 5.24373e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51499 | 0.51499 | 0.51499 | 0.0 | 79.68 Neigh | 0.035312 | 0.035312 | 0.035312 | 0.0 | 5.46 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.07743 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 81 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 : 1501667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501667 -410.02083 -410.02083 390.13191 -103.35778 4.2221392 1269.5314 -410.02083 0 1501700 -410.02775 -410.02775 17.704903 65.1135 -113.78371 101.78492 -410.02775 0 1501800 -410.02807 -410.02807 -1.7410394 1.1468948 1.7053934 -8.0754064 -410.02807 0 1501900 -410.02808 -410.02808 4.0664334 7.3825566 2.8036265 2.013117 -410.02808 0 1502000 -410.02808 -410.02808 -0.98822835 -1.9364571 -3.369457 2.3412291 -410.02808 0 1502100 -410.02808 -410.02808 -0.023705387 -0.021800935 -0.029630271 -0.019684955 -410.02808 0 1502200 -410.02808 -410.02808 0.00079083208 0.0034578655 -6.5726492e-05 -0.0010196428 -410.02808 0 1502300 -410.02808 -410.02808 2.7687368e-06 4.0934234e-06 -1.9710755e-05 2.3923543e-05 -410.02808 0 1502373 -410.02808 -410.02808 1.3315205e-06 1.3594076e-06 1.3109281e-06 1.324226e-06 -410.02808 0 Loop time of 0.749398 on 1 procs for 706 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 = -410.020833733 -410.028078178 -410.028078178 Force two-norm initial, final = 1.14997 2.03217e-09 Force max component initial, final = 1.08686 1.16443e-09 Final line search alpha, max atom move = 1 1.16443e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6104 | 0.6104 | 0.6104 | 0.0 | 81.45 Neigh | 0.046559 | 0.046559 | 0.046559 | 0.0 | 6.21 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.63 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.07186 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1502373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502373 -409.92864 -409.92864 375.85593 -139.13596 11.21836 1255.4854 -409.92864 0 1502400 -409.9351 -409.9351 -65.959621 -53.744437 -49.152338 -94.982088 -409.9351 0 1502500 -409.93543 -409.93543 2.2554821 2.4515711 0.58809218 3.7267829 -409.93543 0 1502600 -409.93543 -409.93543 2.324198 1.6436092 2.5339521 2.7950326 -409.93543 0 1502700 -409.93543 -409.93543 1.278558 1.1326984 0.12165437 2.5813212 -409.93543 0 1502800 -409.93543 -409.93543 -0.27071001 0.70088329 -0.66967319 -0.84334013 -409.93543 0 1502900 -409.93543 -409.93543 -0.054962356 -0.04267049 -0.058720662 -0.063495917 -409.93543 0 1503000 -409.93543 -409.93543 -0.032309908 -0.14150005 0.052571538 -0.0080012109 -409.93543 0 1503100 -409.93543 -409.93543 -0.0018470191 0.0031579159 0.0012440353 -0.0099430084 -409.93543 0 1503200 -409.93543 -409.93543 2.1585324e-05 1.5683997e-05 2.0941097e-05 2.8130878e-05 -409.93543 0 1503300 -409.93543 -409.93543 -3.9012391e-10 -5.9308569e-09 -8.155992e-09 1.2916477e-08 -409.93543 0 1503386 -409.93543 -409.93543 -1.505609e-08 -8.4320362e-09 -1.4659257e-08 -2.2076978e-08 -409.93543 0 Loop time of 1.17777 on 1 procs for 1013 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 = -409.928639791 -409.935433399 -409.935433399 Force two-norm initial, final = 1.13732 2.42003e-11 Force max component initial, final = 1.07517 1.89029e-11 Final line search alpha, max atom move = 1 1.89029e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97146 | 0.97146 | 0.97146 | 0.0 | 82.48 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.01 Comm | 0.029013 | 0.029013 | 0.029013 | 0.0 | 2.46 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.1524 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1503386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503386 -409.84496 -409.84496 348.78612 -152.11793 12.307309 1186.169 -409.84496 0 1503400 -409.85005 -409.85005 248.5174 89.346464 338.57109 317.63466 -409.85005 0 1503500 -409.85081 -409.85081 1.150064 6.855339 -15.112378 11.707231 -409.85081 0 1503600 -409.85082 -409.85082 -0.52918634 -0.3063461 -0.60434227 -0.67687066 -409.85082 0 1503700 -409.85082 -409.85082 -0.69193168 -1.0620857 -0.50521084 -0.50849849 -409.85082 0 1503800 -409.85082 -409.85082 0.058407956 0.10393858 0.041330503 0.029954788 -409.85082 0 1503900 -409.85082 -409.85082 8.4811405e-05 0.0019485491 0.0022931629 -0.0039872778 -409.85082 0 1504000 -409.85082 -409.85082 -3.1938691e-05 -3.3291123e-05 -2.8223488e-05 -3.4301463e-05 -409.85082 0 1504100 -409.85082 -409.85082 3.2021843e-08 7.4056459e-08 -2.9862945e-07 3.2063852e-07 -409.85082 0 1504165 -409.85082 -409.85082 3.4199795e-09 2.7521659e-08 6.3114143e-09 -2.3573135e-08 -409.85082 0 Loop time of 0.935138 on 1 procs for 779 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 = -409.844961108 -409.850823493 -409.850823493 Force two-norm initial, final = 1.07413 3.7761e-11 Force max component initial, final = 1.01614 2.35882e-11 Final line search alpha, max atom move = 1 2.35882e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76762 | 0.76762 | 0.76762 | 0.0 | 82.09 Neigh | 0.07169 | 0.07169 | 0.07169 | 0.0 | 7.67 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 2.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.07098 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1504165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504165 -409.77211 -409.77211 311.29166 -146.92243 13.798539 1066.9989 -409.77211 0 1504200 -409.77654 -409.77654 -20.059297 -8.8980981 -15.488821 -35.790972 -409.77654 0 1504300 -409.77676 -409.77676 0.54710873 -7.6213511 5.9848612 3.2778161 -409.77676 0 1504400 -409.77676 -409.77676 -0.43639944 -0.93838434 0.11164858 -0.48246256 -409.77676 0 1504500 -409.77676 -409.77676 -0.58254699 -0.85783832 -0.6844606 -0.20534205 -409.77676 0 1504600 -409.77676 -409.77676 -0.026870513 -0.019082712 -0.0042210219 -0.057307805 -409.77676 0 1504700 -409.77676 -409.77676 -0.0079516129 -0.012208536 -0.0035921389 -0.0080541635 -409.77676 0 1504800 -409.77676 -409.77676 -9.4835249e-06 -3.377789e-05 3.8568008e-05 -3.3240692e-05 -409.77676 0 1504900 -409.77676 -409.77676 2.8849458e-06 1.0080999e-05 2.3393829e-06 -3.7655443e-06 -409.77676 0 1505000 -409.77676 -409.77676 -2.5370868e-09 4.4898347e-09 -2.0590213e-10 -1.1895193e-08 -409.77676 0 1505003 -409.77676 -409.77676 9.5954331e-09 -3.6979483e-09 -1.800327e-08 5.0487518e-08 -409.77676 0 Loop time of 0.823079 on 1 procs for 838 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 = -409.772107656 -409.776757375 -409.776757375 Force two-norm initial, final = 0.965949 4.77186e-11 Force max component initial, final = 0.91433 4.3258e-11 Final line search alpha, max atom move = 1 4.3258e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68778 | 0.68778 | 0.68778 | 0.0 | 83.56 Neigh | 0.031153 | 0.031153 | 0.031153 | 0.0 | 3.78 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 3.12 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.11 Other | | 0.07732 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1505003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505003 -409.71097 -409.71097 264.27974 -130.61296 11.818262 911.63392 -409.71097 0 1505100 -409.71433 -409.71433 2.2489564 5.0013028 -1.6290979 3.3746642 -409.71433 0 1505200 -409.71434 -409.71434 -0.59431442 -2.7213786 -1.9386239 2.8770592 -409.71434 0 1505300 -409.71434 -409.71434 0.00099942072 -1.2720819 0.65321556 0.62186462 -409.71434 0 1505400 -409.71434 -409.71434 -0.0097566562 -0.0039342916 -0.0068031993 -0.018532478 -409.71434 0 1505500 -409.71434 -409.71434 9.1839146e-05 0.00015496999 4.087391e-05 7.9673535e-05 -409.71434 0 1505600 -409.71434 -409.71434 -4.3564433e-07 -4.1716956e-07 -5.2293673e-07 -3.6682671e-07 -409.71434 0 1505638 -409.71434 -409.71434 7.1718105e-09 7.5074441e-09 4.0891876e-09 9.9187999e-09 -409.71434 0 Loop time of 0.560753 on 1 procs for 635 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 = -409.710969706 -409.714338099 -409.714338099 Force two-norm initial, final = 0.825362 1.66804e-11 Force max component initial, final = 0.781417 8.50112e-12 Final line search alpha, max atom move = 1 8.50112e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45487 | 0.45487 | 0.45487 | 0.0 | 81.12 Neigh | 0.031043 | 0.031043 | 0.031043 | 0.0 | 5.54 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.40 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.13 Other | | 0.05492 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1505638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505638 -409.66136 -409.66136 215.7806 -99.133889 6.6653754 739.81031 -409.66136 0 1505700 -409.66355 -409.66355 3.5929662 4.8126846 2.6529161 3.313298 -409.66355 0 1505800 -409.66358 -409.66358 1.4770382 3.5765719 2.1387128 -1.28417 -409.66358 0 1505900 -409.66358 -409.66358 0.43740466 0.90407708 -0.085511462 0.49364837 -409.66358 0 1506000 -409.66358 -409.66358 -0.19637548 -0.38700842 -0.22363224 0.021514225 -409.66358 0 1506100 -409.66358 -409.66358 -0.0039614642 -0.007469222 -0.0014742551 -0.0029409154 -409.66358 0 1506200 -409.66358 -409.66358 -4.4428e-06 -2.0140793e-05 -0.00011945798 0.00012627037 -409.66358 0 1506300 -409.66358 -409.66358 -1.0317212e-07 5.0488609e-07 -7.9813386e-07 -1.6268576e-08 -409.66358 0 1506368 -409.66358 -409.66358 6.9338238e-10 5.3990667e-09 1.0167961e-09 -4.3357157e-09 -409.66358 0 Loop time of 0.623389 on 1 procs for 730 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 = -409.661359575 -409.663582262 -409.663582262 Force two-norm initial, final = 0.668964 8.41014e-12 Force max component initial, final = 0.634292 4.63036e-12 Final line search alpha, max atom move = 1 4.63036e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51483 | 0.51483 | 0.51483 | 0.0 | 82.59 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 3.86 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 3.35 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.13 Other | | 0.06264 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1506368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506368 -409.62298 -409.62298 171.10056 -53.314283 2.3378414 564.27812 -409.62298 0 1506400 -409.62422 -409.62422 29.924402 121.01932 38.025143 -69.27126 -409.62422 0 1506500 -409.62429 -409.62429 0.30913275 2.0768924 -0.16071333 -0.98878083 -409.62429 0 1506600 -409.62429 -409.62429 1.9750516 2.4028179 0.91082889 2.6115081 -409.62429 0 1506700 -409.62429 -409.62429 0.71684263 -0.28345128 0.48956228 1.9444169 -409.62429 0 1506800 -409.62429 -409.62429 -0.1683056 1.1897279 -0.75568693 -0.93895775 -409.62429 0 1506900 -409.62429 -409.62429 0.30384835 0.25437362 0.1786688 0.47850264 -409.62429 0 1507000 -409.62429 -409.62429 -0.11551842 -0.11463731 -0.059191033 -0.17272692 -409.62429 0 1507100 -409.62429 -409.62429 -0.044425286 -0.047049192 -0.042654817 -0.043571849 -409.62429 0 1507200 -409.62429 -409.62429 -1.0335421e-07 3.1915167e-06 -3.331017e-06 -1.7056229e-07 -409.62429 0 1507300 -409.62429 -409.62429 3.5812725e-09 5.9262484e-09 1.5177317e-08 -1.0359748e-08 -409.62429 0 1507332 -409.62429 -409.62429 9.3108139e-09 8.8949023e-09 -7.0161299e-10 1.9739152e-08 -409.62429 0 Loop time of 0.857195 on 1 procs for 964 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 = -409.62298207 -409.62429023 -409.62429023 Force two-norm initial, final = 0.508367 1.8644e-11 Force max component initial, final = 0.483894 1.69264e-11 Final line search alpha, max atom move = 1 1.69264e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71824 | 0.71824 | 0.71824 | 0.0 | 83.79 Neigh | 0.020668 | 0.020668 | 0.020668 | 0.0 | 2.41 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 3.34 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.13 Other | | 0.0883 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1507332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507332 -409.59611 -409.59611 124.77162 -12.47549 -0.22336393 387.01372 -409.59611 0 1507400 -409.59674 -409.59674 -4.877392 -4.1222722 0.99502551 -11.504929 -409.59674 0 1507500 -409.59674 -409.59674 1.2350372 0.74942338 1.3705233 1.5851649 -409.59674 0 1507600 -409.59674 -409.59674 1.2045085 0.76566835 1.1335649 1.7142921 -409.59674 0 1507700 -409.59674 -409.59674 -0.016374627 -0.021192036 -0.020674348 -0.0072574973 -409.59674 0 1507800 -409.59674 -409.59674 -2.8936252e-05 -0.00016906876 -0.0018606842 0.0019429442 -409.59674 0 1507900 -409.59674 -409.59674 -2.0661014e-06 -1.0061789e-05 -2.9405344e-05 3.3268829e-05 -409.59674 0 1507973 -409.59674 -409.59674 1.2745446e-07 1.6256813e-07 9.0720515e-08 1.2907473e-07 -409.59674 0 Loop time of 0.544983 on 1 procs for 641 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 = -409.596111435 -409.596741255 -409.596741255 Force two-norm initial, final = 0.347726 2.06476e-10 Force max component initial, final = 0.331935 1.3945e-10 Final line search alpha, max atom move = 1 1.3945e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45521 | 0.45521 | 0.45521 | 0.0 | 83.53 Neigh | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.79 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 3.40 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.12 Other | | 0.05528 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1507973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507973 -409.58161 -409.58161 70.816838 8.190553 -3.6964246 207.95638 -409.58161 0 1508000 -409.58179 -409.58179 -6.8938116 -8.3599319 -7.3827896 -4.9387131 -409.58179 0 1508100 -409.5818 -409.5818 0.15177118 2.975143 -1.1108783 -1.4089511 -409.5818 0 1508200 -409.5818 -409.5818 0.24498994 0.061941914 0.27146092 0.401567 -409.5818 0 1508300 -409.5818 -409.5818 0.038545922 0.10188602 0.0054704752 0.0082812748 -409.5818 0 1508400 -409.5818 -409.5818 -2.1762362e-07 6.9879903e-05 -7.3353616e-05 2.8208422e-06 -409.5818 0 1508500 -409.5818 -409.5818 6.5494444e-08 2.8048319e-08 -8.9209617e-08 2.5764463e-07 -409.5818 0 1508600 -409.5818 -409.5818 -1.5591756e-08 -3.645452e-08 -8.3130024e-09 -2.0077447e-09 -409.5818 0 1508692 -409.5818 -409.5818 6.6938616e-09 -9.0986658e-10 1.6530573e-08 4.460878e-09 -409.5818 0 Loop time of 0.618586 on 1 procs for 719 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 = -409.581613836 -409.581804517 -409.581804517 Force two-norm initial, final = 0.187258 1.51413e-11 Force max component initial, final = 0.178382 1.41808e-11 Final line search alpha, max atom move = 1 1.41808e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52307 | 0.52307 | 0.52307 | 0.0 | 84.56 Neigh | 0.0095828 | 0.0095828 | 0.0095828 | 0.0 | 1.55 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.33 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.13 Other | | 0.06436 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 23 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 : 1508692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508692 -409.5803 -409.5803 11.828488 14.823861 -9.5790247 30.240629 -409.5803 0 1508700 -409.58031 -409.58031 19.088057 12.754089 31.094629 13.415454 -409.58031 0 1508800 -409.58031 -409.58031 0.39839827 0.77086342 0.26675641 0.15757498 -409.58031 0 1508900 -409.58031 -409.58031 -0.12158666 -0.075263404 -0.15744174 -0.13205483 -409.58031 0 1509000 -409.58031 -409.58031 -0.10735085 -0.28738978 -0.0084805001 -0.026182259 -409.58031 0 1509100 -409.58031 -409.58031 -0.15894231 -0.12172982 -0.12219017 -0.23290694 -409.58031 0 1509200 -409.58031 -409.58031 3.221958e-06 -0.00020404146 0.000156214 5.749334e-05 -409.58031 0 1509234 -409.58031 -409.58031 -5.9070946e-06 -7.5106126e-05 8.1546635e-05 -2.4161792e-05 -409.58031 0 Loop time of 0.471377 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 = -409.58029631 -409.580309241 -409.580309241 Force two-norm initial, final = 0.0334897 1.11261e-07 Force max component initial, final = 0.0259417 6.99556e-08 Final line search alpha, max atom move = 1 6.99556e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40278 | 0.40278 | 0.40278 | 0.0 | 85.45 Neigh | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 0.61 Comm | 0.015432 | 0.015432 | 0.015432 | 0.0 | 3.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.13 Other | | 0.04958 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1509234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509234 -409.59211 -409.59211 -47.493197 16.428282 -15.259404 -143.64847 -409.59211 0 1509300 -409.59221 -409.59221 -0.92880283 -5.1466331 3.8629316 -1.502707 -409.59221 0 1509400 -409.59222 -409.59222 1.8256748 1.7897589 -0.15804031 3.8453058 -409.59222 0 1509500 -409.59222 -409.59222 -0.098524169 0.51962873 -0.33413102 -0.48107022 -409.59222 0 1509600 -409.59222 -409.59222 0.046013219 0.03092904 0.061741761 0.045368855 -409.59222 0 1509700 -409.59222 -409.59222 -0.00067162305 -0.0005188247 -0.00060529838 -0.00089074608 -409.59222 0 1509800 -409.59222 -409.59222 -7.6163719e-09 1.4778341e-08 5.3253709e-08 -9.0881165e-08 -409.59222 0 1509806 -409.59222 -409.59222 -2.7120095e-07 -3.6375826e-07 -1.4455941e-07 -3.0528518e-07 -409.59222 0 Loop time of 0.495237 on 1 procs for 572 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 = -409.592112619 -409.592216752 -409.592216752 Force two-norm initial, final = 0.131582 4.94616e-10 Force max component initial, final = 0.123229 3.12031e-10 Final line search alpha, max atom move = 1 3.12031e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 83.28 Neigh | 0.014105 | 0.014105 | 0.014105 | 0.0 | 2.85 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.13 Other | | 0.05141 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1509806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509806 -409.61611 -409.61611 -102.47776 23.719866 -17.319231 -313.83391 -409.61611 0 1509900 -409.61656 -409.61656 0.1790213 2.9035478 1.8501145 -4.2165983 -409.61656 0 1510000 -409.61656 -409.61656 0.0030892412 0.11366043 0.004066586 -0.10845929 -409.61656 0 1510100 -409.61656 -409.61656 0.1891284 0.24786869 0.24355982 0.075956692 -409.61656 0 1510200 -409.61656 -409.61656 0.0013925978 -0.037116269 0.03979342 0.0015006427 -409.61656 0 1510300 -409.61656 -409.61656 2.3395184e-07 -5.0847114e-06 -3.1885407e-06 8.9751077e-06 -409.61656 0 1510400 -409.61656 -409.61656 -9.4431481e-08 -8.5796516e-07 6.7589966e-07 -1.0122895e-07 -409.61656 0 1510500 -409.61656 -409.61656 -6.0545583e-10 -6.9026236e-09 5.5295319e-09 -4.4327573e-10 -409.61656 0 1510532 -409.61656 -409.61656 -7.5297792e-09 -1.0765434e-08 -3.0618822e-09 -8.7620211e-09 -409.61656 0 Loop time of 0.663851 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 = -409.616105123 -409.616556281 -409.616556281 Force two-norm initial, final = 0.283723 1.40602e-11 Force max component initial, final = 0.26921 9.23357e-12 Final line search alpha, max atom move = 1 9.23357e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55321 | 0.55321 | 0.55321 | 0.0 | 83.33 Neigh | 0.017837 | 0.017837 | 0.017837 | 0.0 | 2.69 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 3.37 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.13 Other | | 0.06943 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1510532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510532 -409.65125 -409.65125 -150.60646 48.882735 -16.85958 -483.84255 -409.65125 0 1510600 -409.65227 -409.65227 -16.024121 -25.670598 -10.428651 -11.973114 -409.65227 0 1510700 -409.65229 -409.65229 -1.1616362 -1.4350814 0.2658984 -2.3157257 -409.65229 0 1510800 -409.65229 -409.65229 -0.27003224 0.21066888 -0.9412505 -0.079515114 -409.65229 0 1510900 -409.65229 -409.65229 0.31572111 0.081682134 0.019220653 0.84626055 -409.65229 0 1511000 -409.65229 -409.65229 0.019115265 0.042401861 0.0062911184 0.0086528164 -409.65229 0 1511100 -409.65229 -409.65229 0.009855655 0.036925327 -0.018626019 0.011267657 -409.65229 0 1511200 -409.65229 -409.65229 0.00042410157 -0.0015150522 -0.00098045812 0.003767815 -409.65229 0 1511300 -409.65229 -409.65229 -3.8047461e-08 -4.5752425e-07 -5.8036015e-08 4.0141788e-07 -409.65229 0 1511361 -409.65229 -409.65229 -1.7675875e-07 -1.8217191e-07 -1.5894509e-07 -1.8915927e-07 -409.65229 0 Loop time of 0.717263 on 1 procs for 829 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 = -409.65125125 -409.652292807 -409.652292807 Force two-norm initial, final = 0.436624 2.65955e-10 Force max component initial, final = 0.415005 1.62253e-10 Final line search alpha, max atom move = 1 1.62253e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58938 | 0.58938 | 0.58938 | 0.0 | 82.17 Neigh | 0.029411 | 0.029411 | 0.029411 | 0.0 | 4.10 Comm | 0.024586 | 0.024586 | 0.024586 | 0.0 | 3.43 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.07284 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1511361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511361 -409.69734 -409.69734 -198.11343 83.063437 -17.684184 -659.71956 -409.69734 0 1511400 -409.69914 -409.69914 37.07601 8.9995894 51.741025 50.487416 -409.69914 0 1511500 -409.69924 -409.69924 6.4026512 3.6351882 7.9642911 7.6084742 -409.69924 0 1511600 -409.69924 -409.69924 -0.455356 -1.5365456 -0.7650683 0.93554592 -409.69924 0 1511700 -409.69924 -409.69924 -0.057763119 -0.34314159 0.1766492 -0.0067969713 -409.69924 0 1511800 -409.69924 -409.69924 0.0049190644 0.059037115 -0.061638778 0.017358856 -409.69924 0 1511900 -409.69924 -409.69924 0.00094256999 0.0028998581 0.0014470678 -0.001519216 -409.69924 0 1512000 -409.69924 -409.69924 3.0747796e-05 7.9114494e-05 0.00062582667 -0.00061269777 -409.69924 0 1512100 -409.69924 -409.69924 -3.1031096e-07 9.3165096e-06 -1.4250086e-05 4.0026437e-06 -409.69924 0 1512200 -409.69924 -409.69924 -1.1598022e-08 -1.9498947e-08 -7.2555862e-09 -8.0395333e-09 -409.69924 0 1512254 -409.69924 -409.69924 2.3022144e-09 -3.1342103e-09 6.3879813e-09 3.6528722e-09 -409.69924 0 Loop time of 0.794691 on 1 procs for 893 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 = -409.697343146 -409.6992416 -409.6992416 Force two-norm initial, final = 0.595059 7.0502e-12 Force max component initial, final = 0.565776 5.47734e-12 Final line search alpha, max atom move = 1 5.47734e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65706 | 0.65706 | 0.65706 | 0.0 | 82.68 Neigh | 0.0275 | 0.0275 | 0.0275 | 0.0 | 3.46 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.39 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.13 Other | | 0.08201 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1512254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512254 -409.7551 -409.7551 -251.45125 105.17753 -21.275902 -838.25538 -409.7551 0 1512300 -409.75804 -409.75804 -10.94142 -31.104266 -8.0631977 6.343203 -409.75804 0 1512400 -409.75814 -409.75814 1.6370882 -1.3725408 0.55727062 5.7265349 -409.75814 0 1512500 -409.75814 -409.75814 0.32346167 -0.66302213 0.62579159 1.0076155 -409.75814 0 1512600 -409.75814 -409.75814 0.33437672 -0.6236877 0.95742226 0.6693956 -409.75814 0 1512700 -409.75814 -409.75814 -0.16049045 0.0057970729 -0.28252124 -0.20474718 -409.75814 0 1512800 -409.75814 -409.75814 0.00039236576 0.037464115 -0.32154754 0.28526052 -409.75814 0 1512900 -409.75814 -409.75814 0.076355789 0.10596533 0.072265353 0.050836688 -409.75814 0 1513000 -409.75814 -409.75814 -0.001728409 -0.092418337 0.06107545 0.02615766 -409.75814 0 1513100 -409.75814 -409.75814 1.5660345e-05 -0.0004553362 0.0010530965 -0.0005507793 -409.75814 0 1513200 -409.75814 -409.75814 1.1562312e-05 5.0318905e-05 -5.3203083e-05 3.7571115e-05 -409.75814 0 1513300 -409.75814 -409.75814 -6.3140672e-07 6.4154267e-07 1.6187795e-06 -4.1545423e-06 -409.75814 0 1513395 -409.75814 -409.75814 6.4893652e-10 3.046257e-09 -1.5511564e-09 4.5170897e-10 -409.75814 0 Loop time of 0.996794 on 1 procs for 1141 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 = -409.75510229 -409.758142393 -409.758142393 Force two-norm initial, final = 0.754559 1.01645e-11 Force max component initial, final = 0.718747 2.61099e-12 Final line search alpha, max atom move = 1 2.61099e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83193 | 0.83193 | 0.83193 | 0.0 | 83.46 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 2.57 Comm | 0.03351 | 0.03351 | 0.03351 | 0.0 | 3.36 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.12 Other | | 0.1043 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1513395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513395 -409.82548 -409.82548 -304.27415 112.06865 -24.856818 -1000.0343 -409.82548 0 1513400 -409.82845 -409.82845 -157.03153 -350.40175 192.72334 -313.41616 -409.82845 0 1513500 -409.82983 -409.82983 -3.8685447 -6.1182274 -1.2506194 -4.2367872 -409.82983 0 1513600 -409.82984 -409.82984 1.6673994 2.6736751 -0.74977563 3.0782988 -409.82984 0 1513700 -409.82984 -409.82984 1.6227471 2.9388472 -0.69697023 2.6263642 -409.82984 0 1513800 -409.82984 -409.82984 0.029777539 0.35110036 -0.019740096 -0.24202765 -409.82984 0 1513900 -409.82984 -409.82984 0.029209263 0.023303742 0.065682772 -0.0013587257 -409.82984 0 1514000 -409.82984 -409.82984 0.0011608182 0.0015606307 0.00076708086 0.001154743 -409.82984 0 1514100 -409.82984 -409.82984 -3.7172064e-08 1.1372902e-06 -1.6554198e-06 4.0661347e-07 -409.82984 0 1514200 -409.82984 -409.82984 1.0635727e-08 -6.3354644e-08 1.0568186e-07 -1.0420037e-08 -409.82984 0 1514238 -409.82984 -409.82984 6.5065113e-09 8.1568197e-09 7.7309568e-09 3.6317575e-09 -409.82984 0 Loop time of 0.705384 on 1 procs for 843 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 = -409.825479638 -409.829839078 -409.829839078 Force two-norm initial, final = 0.898378 1.6293e-11 Force max component initial, final = 0.857243 6.98899e-12 Final line search alpha, max atom move = 1 6.98899e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 82.02 Neigh | 0.030604 | 0.030604 | 0.030604 | 0.0 | 4.34 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 3.41 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.12 Other | | 0.07107 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1514238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514238 -409.90848 -409.90848 -344.20568 113.53148 -24.632747 -1121.5158 -409.90848 0 1514300 -409.91396 -409.91396 -29.719494 -51.942493 -31.032501 -6.1834886 -409.91396 0 1514400 -409.91409 -409.91409 1.5641144 1.3708537 2.4822989 0.83919056 -409.91409 0 1514500 -409.91409 -409.91409 0.38908336 0.41762242 -0.15643534 0.90606301 -409.91409 0 1514600 -409.91409 -409.91409 -0.10097935 0.060864358 -0.38794325 0.02414083 -409.91409 0 1514700 -409.91409 -409.91409 -0.13301585 -0.20207583 -0.11654223 -0.080429491 -409.91409 0 1514800 -409.91409 -409.91409 -0.0064109157 -0.011396986 -0.0052009223 -0.002634839 -409.91409 0 1514900 -409.91409 -409.91409 -0.0011330001 -0.00072871333 -0.0022481303 -0.00042215664 -409.91409 0 1515000 -409.91409 -409.91409 -1.0333747e-05 -1.147521e-05 -9.2076371e-06 -1.0318394e-05 -409.91409 0 1515099 -409.91409 -409.91409 -3.1968698e-09 -3.0697136e-09 3.7982099e-09 -1.0319106e-08 -409.91409 0 Loop time of 0.773371 on 1 procs for 861 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 = -409.908475365 -409.914087738 -409.914087738 Force two-norm initial, final = 1.00731 1.58499e-11 Force max component initial, final = 0.961086 8.84436e-12 Final line search alpha, max atom move = 1 8.84436e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62899 | 0.62899 | 0.62899 | 0.0 | 81.33 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 4.74 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 3.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.12 Other | | 0.07995 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 1515099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515099 -410.00239 -410.00239 -369.3804 106.49792 -22.386048 -1192.2531 -410.00239 0 1515100 -410.00271 -410.00271 341.10546 488.65397 423.57242 111.08999 -410.00271 0 1515200 -410.00895 -410.00895 -4.700713 -2.7608193 -14.091989 2.7506692 -410.00895 0 1515300 -410.00897 -410.00897 2.3309838 4.4536913 2.4927074 0.046552691 -410.00897 0 1515400 -410.00897 -410.00897 0.39197345 0.7433429 1.1356189 -0.70304145 -410.00897 0 1515500 -410.00897 -410.00897 1.3064284 1.4604446 1.5094592 0.94938142 -410.00897 0 1515600 -410.00897 -410.00897 0.024379238 0.03058887 0.046710956 -0.0041621122 -410.00897 0 1515692 -410.00897 -410.00897 0.00025913344 0.00082577285 -0.00060249813 0.0005541256 -410.00897 0 Loop time of 0.538474 on 1 procs for 593 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 = -410.002386943 -410.008970133 -410.008970133 Force two-norm initial, final = 1.07191 1.11632e-06 Force max component initial, final = 1.02136 7.07023e-07 Final line search alpha, max atom move = 1 7.07023e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42714 | 0.42714 | 0.42714 | 0.0 | 79.32 Neigh | 0.037098 | 0.037098 | 0.037098 | 0.0 | 6.89 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 3.57 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05419 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1515692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515692 -410.10391 -410.10391 -382.77131 80.783769 -16.912819 -1212.1849 -410.10391 0 1515700 -410.10906 -410.10906 200.39813 416.42529 43.69449 141.07462 -410.10906 0 1515800 -410.11102 -410.11102 7.7708077 17.254098 20.233537 -14.175211 -410.11102 0 1515900 -410.11103 -410.11103 -0.091159731 0.20000252 0.91768572 -1.3911674 -410.11103 0 1516000 -410.11103 -410.11103 0.16626556 0.44609082 0.09377854 -0.041072668 -410.11103 0 1516007 -410.11103 -410.11103 -0.047861555 -0.044969696 -0.052341464 -0.046273505 -410.11103 0 Loop time of 0.297512 on 1 procs for 315 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 = -410.103905051 -410.111025629 -410.111025629 Force two-norm initial, final = 1.09098 8.67436e-05 Force max component initial, final = 1.03808 4.48089e-05 Final line search alpha, max atom move = 1 4.48089e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22971 | 0.22971 | 0.22971 | 0.0 | 77.21 Neigh | 0.027371 | 0.027371 | 0.027371 | 0.0 | 9.20 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.65 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.13 Other | | 0.02912 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 1516007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516007 -410.20818 -410.20818 -377.36619 43.094548 1.6175468 -1176.8107 -410.20818 0 1516100 -410.21516 -410.21516 9.5126659 -8.7501936 16.917495 20.370697 -410.21516 0 1516200 -410.21522 -410.21522 0.31619709 -0.013233592 0.94960172 0.012223156 -410.21522 0 1516300 -410.21522 -410.21522 -0.12540993 -0.31612799 -0.023415218 -0.036686581 -410.21522 0 1516400 -410.21522 -410.21522 -0.0534034 0.11049713 0.20338948 -0.47409682 -410.21522 0 1516500 -410.21522 -410.21522 0.005356387 0.0029168973 0.0065479569 0.0066043067 -410.21522 0 1516567 -410.21522 -410.21522 1.6856899e-05 3.5814119e-05 -1.3156237e-06 1.6072201e-05 -410.21522 0 Loop time of 0.543156 on 1 procs for 560 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 = -410.208184459 -410.21521673 -410.21521673 Force two-norm initial, final = 1.06054 5.84735e-08 Force max component initial, final = 1.00744 3.06432e-08 Final line search alpha, max atom move = 1 3.06432e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42474 | 0.42474 | 0.42474 | 0.0 | 78.20 Neigh | 0.043989 | 0.043989 | 0.043989 | 0.0 | 8.10 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 3.58 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.05421 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 98 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 : 1516567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516567 -410.30868 -410.30868 -347.24471 -1.2504919 39.064349 -1079.548 -410.30868 0 1516600 -410.31449 -410.31449 -17.474988 -5.6069621 -13.378301 -33.4397 -410.31449 0 1516700 -410.31486 -410.31486 1.4917866 3.6669786 -4.1094336 4.9178148 -410.31486 0 1516800 -410.31486 -410.31486 -1.2762978 -1.1159031 -1.4076761 -1.3053141 -410.31486 0 1516900 -410.31486 -410.31486 -0.7428271 -1.0586059 -0.36093046 -0.80894497 -410.31486 0 1517000 -410.31486 -410.31486 -0.0068602717 -0.0063519295 0.0023798524 -0.016608738 -410.31486 0 1517100 -410.31486 -410.31486 0.00058399139 0.00019798268 0.00010899781 0.0014449937 -410.31486 0 1517200 -410.31486 -410.31486 -1.8926772e-06 7.5439065e-07 -1.0472298e-06 -5.3851925e-06 -410.31486 0 1517300 -410.31486 -410.31486 7.0257414e-08 8.0638764e-08 5.3546028e-08 7.6587449e-08 -410.31486 0 1517400 -410.31486 -410.31486 2.6140703e-09 3.974172e-09 3.1122999e-10 3.5568088e-09 -410.31486 0 1517414 -410.31486 -410.31486 -2.1345608e-09 -3.7437544e-09 -2.5686248e-09 -9.1303269e-11 -410.31486 0 Loop time of 0.743736 on 1 procs for 847 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 = -410.308680951 -410.314863696 -410.314863696 Force two-norm initial, final = 0.975346 5.58128e-12 Force max component initial, final = 0.923874 3.20239e-12 Final line search alpha, max atom move = 1 3.20239e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5982 | 0.5982 | 0.5982 | 0.0 | 80.43 Neigh | 0.042869 | 0.042869 | 0.042869 | 0.0 | 5.76 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 3.51 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.12 Other | | 0.07547 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1517414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517414 -410.3976 -410.3976 -293.29354 -55.993252 91.881226 -915.7686 -410.3976 0 1517500 -410.40217 -410.40217 -59.084773 -43.002152 -71.055808 -63.196358 -410.40217 0 1517600 -410.40222 -410.40222 0.73098207 4.3556793 0.24021841 -2.4029515 -410.40222 0 1517700 -410.40222 -410.40222 0.98698934 3.0115118 0.40554704 -0.45609086 -410.40222 0 1517800 -410.40222 -410.40222 -0.88751887 -1.183191 -1.4513161 -0.02804947 -410.40222 0 1517900 -410.40222 -410.40222 0.0079034616 0.0076136474 0.0085108475 0.00758589 -410.40222 0 1518000 -410.40222 -410.40222 2.352085e-05 0.00015357704 -3.5660428e-05 -4.7354065e-05 -410.40222 0 1518100 -410.40222 -410.40222 6.1861557e-08 9.9089477e-07 -6.6195308e-07 -1.4335702e-07 -410.40222 0 1518184 -410.40222 -410.40222 9.8744559e-08 -3.7567236e-08 1.365236e-07 1.9727731e-07 -410.40222 0 Loop time of 0.686684 on 1 procs for 770 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 = -410.397595019 -410.402222703 -410.402222703 Force two-norm initial, final = 0.833905 2.14332e-10 Force max component initial, final = 0.783487 1.68816e-10 Final line search alpha, max atom move = 1 1.68816e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55383 | 0.55383 | 0.55383 | 0.0 | 80.65 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 5.39 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 3.54 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.14 Other | | 0.07041 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 78 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 : 1518184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518184 -410.46709 -410.46709 -218.3265 -121.56349 153.09922 -686.51524 -410.46709 0 1518200 -410.46952 -410.46952 -92.39991 -133.85088 -100.5073 -42.841559 -410.46952 0 1518300 -410.4698 -410.4698 13.246389 5.7134874 17.301931 16.723748 -410.4698 0 1518400 -410.46981 -410.46981 -0.12701257 -0.24733516 0.43319624 -0.56689878 -410.46981 0 1518500 -410.46981 -410.46981 -0.44336051 -0.26668867 -0.082957997 -0.98043487 -410.46981 0 1518600 -410.46981 -410.46981 0.13243764 0.34232367 -0.15754442 0.21253368 -410.46981 0 1518700 -410.46981 -410.46981 0.00017938192 0.0010276517 0.0021025836 -0.0025920896 -410.46981 0 1518800 -410.46981 -410.46981 0.00011931413 9.5269142e-05 0.00026762019 -4.9469548e-06 -410.46981 0 1518900 -410.46981 -410.46981 4.7090202e-09 -2.429886e-07 2.8152908e-07 -2.4413426e-08 -410.46981 0 1518945 -410.46981 -410.46981 3.8087632e-08 -3.9544555e-08 5.0438948e-09 1.4876356e-07 -410.46981 0 Loop time of 0.650279 on 1 procs for 761 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 = -410.467094728 -410.469807161 -410.469807161 Force two-norm initial, final = 0.64509 1.85064e-10 Force max component initial, final = 0.58721 1.27267e-10 Final line search alpha, max atom move = 1 1.27267e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 82.64 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 3.45 Comm | 0.022291 | 0.022291 | 0.022291 | 0.0 | 3.43 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.06714 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 53 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 : 1518945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518945 -410.51115 -410.51115 -128.42733 -191.71462 214.54992 -408.11729 -410.51115 0 1519000 -410.51218 -410.51218 4.68846 14.106155 -0.32128399 0.28050893 -410.51218 0 1519100 -410.5122 -410.5122 0.78130011 -0.1228399 1.3682617 1.0984786 -410.5122 0 1519200 -410.5122 -410.5122 0.26164735 -2.0520787 2.16911 0.6679108 -410.5122 0 1519277 -410.5122 -410.5122 0.032578652 0.021497422 -0.022083227 0.098321762 -410.5122 0 Loop time of 0.288797 on 1 procs for 332 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511153422 -410.512200127 -410.512200127 Force two-norm initial, final = 0.446385 0.000111768 Force max component initial, final = 0.349023 8.40941e-05 Final line search alpha, max atom move = 1 8.40941e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22444 | 0.22444 | 0.22444 | 0.0 | 77.71 Neigh | 0.025792 | 0.025792 | 0.025792 | 0.0 | 8.93 Comm | 0.010447 | 0.010447 | 0.010447 | 0.0 | 3.62 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.13 Other | | 0.02769 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 54 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 : 1519277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519277 -410.5275 -410.5275 -36.943086 -258.1822 266.17969 -118.82674 -410.5275 0 1519300 -410.52767 -410.52767 -0.74247814 -2.6158921 1.514813 -1.1263553 -410.52767 0 1519400 -410.52768 -410.52768 -2.4375198 -1.273129 -0.90436641 -5.1350641 -410.52768 0 1519500 -410.52768 -410.52768 -0.052018182 0.094658175 -0.10432587 -0.14638685 -410.52768 0 1519600 -410.52768 -410.52768 -0.00055946451 -0.0070389537 0.013334383 -0.0079738225 -410.52768 0 1519700 -410.52768 -410.52768 -3.0908807e-09 -1.2026529e-07 1.3816212e-07 -2.7169467e-08 -410.52768 0 1519771 -410.52768 -410.52768 -8.8864632e-09 -2.1316437e-08 -1.0276849e-08 4.9338957e-09 -410.52768 0 Loop time of 0.436993 on 1 procs for 494 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 = -410.527497304 -410.527676093 -410.527676093 Force two-norm initial, final = 0.336463 3.48083e-11 Force max component initial, final = 0.227615 1.82313e-11 Final line search alpha, max atom move = 1 1.82313e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3673 | 0.3673 | 0.3673 | 0.0 | 84.05 Neigh | 0.0075657 | 0.0075657 | 0.0075657 | 0.0 | 1.73 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 3.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.13 Other | | 0.0468 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1519771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519771 -410.51841 -410.51841 39.21685 -314.09203 298.81052 132.93206 -410.51841 0 1519800 -410.51858 -410.51858 4.6197325 5.1213276 3.8943551 4.8435148 -410.51858 0 1519900 -410.51858 -410.51858 -0.10323506 0.15703766 -1.8179695 1.3512266 -410.51858 0 1520000 -410.51858 -410.51858 -0.023079026 -0.10891203 0.076955902 -0.037280945 -410.51858 0 1520100 -410.51858 -410.51858 -0.012779388 -0.0077539382 -0.017882965 -0.012701261 -410.51858 0 1520200 -410.51858 -410.51858 6.320676e-07 6.4907171e-07 5.9294838e-07 6.5418271e-07 -410.51858 0 1520267 -410.51858 -410.51858 5.8922526e-08 3.9561461e-08 6.2208478e-08 7.4997639e-08 -410.51858 0 Loop time of 0.420514 on 1 procs for 496 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 = -410.518411864 -410.518581281 -410.518581281 Force two-norm initial, final = 0.389859 9.19248e-11 Force max component initial, final = 0.268578 6.41276e-11 Final line search alpha, max atom move = 1 6.41276e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35146 | 0.35146 | 0.35146 | 0.0 | 83.58 Neigh | 0.010647 | 0.010647 | 0.010647 | 0.0 | 2.53 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 3.37 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.13 Other | | 0.04355 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1520267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520267 -410.4896 -410.4896 91.723444 -350.59818 309.65617 316.11234 -410.4896 0 1520300 -410.4902 -410.4902 -46.06092 -49.514512 -23.611297 -65.056951 -410.4902 0 1520400 -410.49022 -410.49022 -1.4545624 -1.1062278 -4.0156515 0.75819219 -410.49022 0 1520500 -410.49022 -410.49022 -0.10517585 -0.2267941 -0.0013928614 -0.0873406 -410.49022 0 1520600 -410.49022 -410.49022 -0.015736961 -0.0092901916 -0.035306407 -0.0026142838 -410.49022 0 1520700 -410.49022 -410.49022 0.001727571 0.0021109715 0.0017045938 0.0013671477 -410.49022 0 1520800 -410.49022 -410.49022 -3.2473345e-07 -2.1993319e-07 -3.2959269e-07 -4.2467447e-07 -410.49022 0 1520893 -410.49022 -410.49022 -4.7680887e-08 -5.8655032e-08 -6.5455322e-08 -1.8932308e-08 -410.49022 0 Loop time of 0.520097 on 1 procs for 626 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 = -410.4896035 -410.490216868 -410.490216868 Force two-norm initial, final = 0.492348 7.84352e-11 Force max component initial, final = 0.299803 5.59628e-11 Final line search alpha, max atom move = 1 5.59628e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43842 | 0.43842 | 0.43842 | 0.0 | 84.30 Neigh | 0.0095496 | 0.0095496 | 0.0095496 | 0.0 | 1.84 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.31 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.05412 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1520893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520893 -410.52619 -410.52619 -99.704217 -11.255994 61.373307 -349.22996 -410.52619 0 1520900 -410.52674 -410.52674 -11.387221 -14.056229 -22.692114 2.5866809 -410.52674 0 1521000 -410.52693 -410.52693 2.9724426 8.0510778 1.4191685 -0.55291849 -410.52693 0 1521100 -410.52693 -410.52693 0.23001971 0.11565598 0.21912884 0.35527432 -410.52693 0 1521200 -410.52693 -410.52693 0.42746251 -0.044945803 0.58554843 0.74178491 -410.52693 0 1521290 -410.52693 -410.52693 0.00039688927 -0.0011574844 -0.0045696101 0.0069177624 -410.52693 0 Loop time of 0.307018 on 1 procs for 397 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 = -410.526186291 -410.526927629 -410.526927629 Force two-norm initial, final = 0.323395 1.69188e-05 Force max component initial, final = 0.298652 5.9165e-06 Final line search alpha, max atom move = 1 5.9165e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25245 | 0.25245 | 0.25245 | 0.0 | 82.23 Neigh | 0.013653 | 0.013653 | 0.013653 | 0.0 | 4.45 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 3.44 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.13 Other | | 0.0299 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1521290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521290 -410.48946 -410.48946 105.7387 -371.58442 322.21291 366.5876 -410.48946 0 1521300 -410.49018 -410.49018 32.419541 178.31502 -84.456154 3.3997623 -410.49018 0 1521400 -410.4903 -410.4903 0.26202369 0.47944108 0.85455086 -0.54792085 -410.4903 0 1521500 -410.4903 -410.4903 -0.031709372 0.088137192 0.1508884 -0.3341537 -410.4903 0 1521600 -410.4903 -410.4903 0.17887104 0.16620326 0.15530476 0.21510509 -410.4903 0 1521700 -410.4903 -410.4903 -0.0012165696 0.01119358 -0.026198849 0.01135556 -410.4903 0 1521800 -410.4903 -410.4903 -0.0045904484 -0.0049710426 0.0016267734 -0.010427076 -410.4903 0 1521900 -410.4903 -410.4903 -0.00025741752 0.0021220333 -0.00081961119 -0.0020746747 -410.4903 0 1521905 -410.4903 -410.4903 -0.0012421346 -0.0011392895 -0.0014630415 -0.0011240726 -410.4903 0 Loop time of 0.484419 on 1 procs for 615 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 = -410.489463139 -410.490303925 -410.490303925 Force two-norm initial, final = 0.537424 2.54086e-06 Force max component initial, final = 0.317746 1.25088e-06 Final line search alpha, max atom move = 1 1.25088e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40121 | 0.40121 | 0.40121 | 0.0 | 82.82 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 3.58 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.45 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04841 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1521905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521905 -410.44534 -410.44534 129.07484 -340.45398 295.15128 432.52722 -410.44534 0 1522000 -410.44644 -410.44644 4.6668863 9.4288293 10.890697 -6.3188675 -410.44644 0 1522100 -410.44644 -410.44644 -0.027164244 0.25065963 -0.72730198 0.39514961 -410.44644 0 1522200 -410.44644 -410.44644 0.36362389 0.40204747 -0.12726832 0.8160925 -410.44644 0 1522300 -410.44644 -410.44644 -0.00016089484 -0.00013184972 -0.00019006197 -0.00016077285 -410.44644 0 1522400 -410.44644 -410.44644 -7.9862814e-08 -9.2104533e-08 -4.553257e-08 -1.0195134e-07 -410.44644 0 1522455 -410.44644 -410.44644 -1.3793842e-08 -1.2536872e-08 -1.6595411e-08 -1.2249244e-08 -410.44644 0 Loop time of 0.440013 on 1 procs for 550 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 = -410.445337774 -410.446436678 -410.446436678 Force two-norm initial, final = 0.551477 2.43451e-11 Force max component initial, final = 0.369886 1.41907e-11 Final line search alpha, max atom move = 1 1.41907e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36275 | 0.36275 | 0.36275 | 0.0 | 82.44 Neigh | 0.01755 | 0.01755 | 0.01755 | 0.0 | 3.99 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 3.41 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.13 Other | | 0.04404 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1522455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522455 -410.40033 -410.40033 151.53022 -257.94813 256.21347 456.32531 -410.40033 0 1522500 -410.40144 -410.40144 0.3187393 -2.0707752 -1.5292013 4.5561944 -410.40144 0 1522600 -410.40146 -410.40146 0.59149895 -0.46020761 0.61523047 1.619474 -410.40146 0 1522700 -410.40146 -410.40146 0.90578552 2.7702267 -0.84026036 0.78739019 -410.40146 0 1522800 -410.40146 -410.40146 1.2669003 -0.81804906 1.9765178 2.6422323 -410.40146 0 1522900 -410.40146 -410.40146 0.023956588 0.036233706 -0.019154848 0.054790905 -410.40146 0 1523000 -410.40146 -410.40146 9.9886267e-06 -7.1008897e-06 2.0187738e-05 1.6879032e-05 -410.40146 0 1523100 -410.40146 -410.40146 8.5078994e-06 2.8382058e-06 1.1672201e-05 1.1013291e-05 -410.40146 0 1523200 -410.40146 -410.40146 -9.783369e-08 -1.4672213e-07 -2.0837942e-07 6.1600482e-08 -410.40146 0 1523223 -410.40146 -410.40146 -6.3654936e-09 1.9344083e-08 -4.8154624e-08 9.7140598e-09 -410.40146 0 Loop time of 0.58538 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 = -410.400328551 -410.401462565 -410.401462565 Force two-norm initial, final = 0.518356 6.43326e-11 Force max component initial, final = 0.390273 4.11837e-11 Final line search alpha, max atom move = 1 4.11837e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 83.98 Neigh | 0.015163 | 0.015163 | 0.015163 | 0.0 | 2.59 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 3.32 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.13 Other | | 0.05824 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1523223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523223 -410.35932 -410.35932 173.71136 -132.19125 210.50515 442.82017 -410.35932 0 1523300 -410.36029 -410.36029 -14.552768 -19.167457 -9.2178294 -15.273017 -410.36029 0 1523400 -410.36031 -410.36031 -0.56769809 1.559654 -1.668426 -1.5943223 -410.36031 0 1523500 -410.36031 -410.36031 -0.20192562 -0.93979476 0.45491997 -0.12090206 -410.36031 0 1523600 -410.36031 -410.36031 -0.12524439 -0.30412168 0.14171337 -0.21332485 -410.36031 0 1523700 -410.36031 -410.36031 -0.0031317526 -0.0081041846 -0.002188623 0.00089754989 -410.36031 0 1523800 -410.36031 -410.36031 -0.00054962993 -0.00054114574 -0.00065114913 -0.00045659492 -410.36031 0 1523900 -410.36031 -410.36031 -0.00046229369 -8.0204296e-05 -0.00046529465 -0.00084138212 -410.36031 0 1524000 -410.36031 -410.36031 -9.7956621e-09 -4.2836942e-09 -1.3825824e-08 -1.1277468e-08 -410.36031 0 1524060 -410.36031 -410.36031 2.6898744e-09 8.186455e-09 8.8396054e-09 -8.9564373e-09 -410.36031 0 Loop time of 0.680189 on 1 procs for 837 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 = -410.359322514 -410.360305748 -410.360305748 Force two-norm initial, final = 0.453394 1.41452e-11 Force max component initial, final = 0.378764 7.66038e-12 Final line search alpha, max atom move = 1 7.66038e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56035 | 0.56035 | 0.56035 | 0.0 | 82.38 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 4.10 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.41 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.13 Other | | 0.06776 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1524060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524060 -410.32583 -410.32583 182.46908 -3.4603587 160.44254 390.42506 -410.32583 0 1524100 -410.32651 -410.32651 -26.059041 -42.307357 -46.503 10.633233 -410.32651 0 1524200 -410.32654 -410.32654 0.45156787 -2.2729075 3.2153969 0.41221425 -410.32654 0 1524300 -410.32654 -410.32654 0.18111445 1.0104742 -1.4027002 0.93556943 -410.32654 0 1524400 -410.32654 -410.32654 0.12985733 0.40857699 -0.97384499 0.95484 -410.32654 0 1524500 -410.32654 -410.32654 0.0028599765 0.006563288 -0.015041626 0.017058268 -410.32654 0 1524600 -410.32654 -410.32654 0.00013990754 -0.00048663829 0.00097023738 -6.3876465e-05 -410.32654 0 1524700 -410.32654 -410.32654 1.1293232e-06 -1.0593588e-05 1.0296299e-05 3.6852582e-06 -410.32654 0 1524800 -410.32654 -410.32654 1.9090912e-06 7.8345262e-07 2.5899377e-06 2.3538832e-06 -410.32654 0 1524885 -410.32654 -410.32654 8.6205919e-09 9.5368197e-09 9.2451672e-09 7.0797888e-09 -410.32654 0 Loop time of 0.653481 on 1 procs for 825 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 = -410.325832943 -410.32654013 -410.32654013 Force two-norm initial, final = 0.377043 1.31715e-11 Force max component initial, final = 0.333991 8.15967e-12 Final line search alpha, max atom move = 1 8.15967e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53945 | 0.53945 | 0.53945 | 0.0 | 82.55 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 4.10 Comm | 0.022307 | 0.022307 | 0.022307 | 0.0 | 3.41 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.13 Other | | 0.06391 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1524885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524885 -410.3023 -410.3023 158.12337 71.579751 105.02396 297.76641 -410.3023 0 1524900 -410.30263 -410.30263 -24.544576 -38.51897 -23.767702 -11.347056 -410.30263 0 1525000 -410.30268 -410.30268 -0.12998193 -0.84950376 -0.0047263257 0.46428431 -410.30268 0 1525100 -410.30268 -410.30268 -0.022054829 -0.33995204 0.20833969 0.065447864 -410.30268 0 1525200 -410.30268 -410.30268 -0.00048069511 0.0049813703 -0.0082766648 0.0018532091 -410.30268 0 1525300 -410.30268 -410.30268 0.00026936416 0.00062681592 4.617923e-05 0.00013509734 -410.30268 0 1525400 -410.30268 -410.30268 1.3736228e-06 7.6938887e-07 1.6539484e-06 1.6975311e-06 -410.30268 0 1525500 -410.30268 -410.30268 -1.4361439e-07 -1.2876432e-07 -2.2765853e-08 -2.79313e-07 -410.30268 0 1525550 -410.30268 -410.30268 -2.0056416e-08 -1.6982009e-08 -2.1408888e-08 -2.177835e-08 -410.30268 0 Loop time of 0.501497 on 1 procs for 665 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 = -410.302304575 -410.302681473 -410.302681473 Force two-norm initial, final = 0.287392 3.03849e-11 Force max component initial, final = 0.25476 1.86331e-11 Final line search alpha, max atom move = 1 1.86331e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42428 | 0.42428 | 0.42428 | 0.0 | 84.60 Neigh | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.20 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 3.31 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.12 Other | | 0.04887 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1525550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525550 -410.29027 -410.29027 92.893179 63.878954 42.871272 171.92931 -410.29027 0 1525600 -410.29037 -410.29037 0.73760768 2.0267025 -0.15874615 0.34486665 -410.29037 0 1525700 -410.29038 -410.29038 0.59459226 0.95635066 0.68228759 0.14513854 -410.29038 0 1525800 -410.29038 -410.29038 1.213872 1.5727319 0.88484139 1.1840427 -410.29038 0 1525900 -410.29038 -410.29038 0.86617297 1.4348281 0.5701338 0.59355695 -410.29038 0 1526000 -410.29038 -410.29038 -0.018020988 0.003449195 -0.039033423 -0.018478735 -410.29038 0 1526100 -410.29038 -410.29038 -0.0013088113 0.0013843116 -0.010822671 0.0055119253 -410.29038 0 1526200 -410.29038 -410.29038 -0.0002488527 -0.00017053749 -0.00025847237 -0.00031754824 -410.29038 0 1526300 -410.29038 -410.29038 1.5270649e-08 -5.731774e-08 1.1260973e-06 -1.0229676e-06 -410.29038 0 1526338 -410.29038 -410.29038 3.7822006e-09 1.4197539e-09 1.3418276e-08 -3.4914277e-09 -410.29038 0 Loop time of 0.61925 on 1 procs for 788 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 = -410.290274461 -410.290378275 -410.290378275 Force two-norm initial, final = 0.165338 1.80493e-11 Force max component initial, final = 0.147115 1.14828e-11 Final line search alpha, max atom move = 1 1.14828e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5278 | 0.5278 | 0.5278 | 0.0 | 85.23 Neigh | 0.0076401 | 0.0076401 | 0.0076401 | 0.0 | 1.23 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.29 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.06251 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1526338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526338 -410.29015 -410.29015 2.7124372 3.0694489 -22.771269 27.839131 -410.29015 0 1526400 -410.29017 -410.29017 -0.26562225 0.04933722 -0.35942285 -0.48678112 -410.29017 0 1526500 -410.29017 -410.29017 -0.2057052 0.2311773 -0.29334333 -0.55494956 -410.29017 0 1526600 -410.29017 -410.29017 -0.080805127 -0.0066087657 -0.090862757 -0.14494386 -410.29017 0 1526700 -410.29017 -410.29017 0.031754429 0.13481772 0.13098229 -0.17053673 -410.29017 0 1526800 -410.29017 -410.29017 0.054889969 0.066940962 0.03522832 0.062500624 -410.29017 0 1526900 -410.29017 -410.29017 0.00016289588 0.00017808138 0.00011363195 0.0001969743 -410.29017 0 1527000 -410.29017 -410.29017 1.3706078e-06 1.3804789e-06 1.6561228e-06 1.0752218e-06 -410.29017 0 1527009 -410.29017 -410.29017 -4.0521463e-07 -5.9046616e-07 -1.8505555e-07 -4.4012217e-07 -410.29017 0 Loop time of 0.498888 on 1 procs for 671 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 = -410.290152226 -410.290167245 -410.290167245 Force two-norm initial, final = 0.0356189 1.12798e-09 Force max component initial, final = 0.0238229 5.05282e-10 Final line search alpha, max atom move = 1 5.05282e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43169 | 0.43169 | 0.43169 | 0.0 | 86.53 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.29 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 3.21 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.13 Other | | 0.04898 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1527009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527009 -410.30117 -410.30117 -79.824751 -38.440269 -84.330537 -116.70345 -410.30117 0 1527100 -410.30133 -410.30133 0.66293091 0.89846497 0.11080603 0.97952174 -410.30133 0 1527200 -410.30133 -410.30133 0.049305623 -0.0062453058 0.081720788 0.072441386 -410.30133 0 1527300 -410.30133 -410.30133 0.009394646 -0.0022284927 -0.012995954 0.043408385 -410.30133 0 1527328 -410.30133 -410.30133 0.00070357053 0.0022278226 -0.00063830566 0.00052119467 -410.30133 0 Loop time of 0.265283 on 1 procs for 319 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 = -410.301174613 -410.30132705 -410.30132705 Force two-norm initial, final = 0.139025 2.6945e-06 Force max component initial, final = 0.0998671 1.90633e-06 Final line search alpha, max atom move = 1 1.90633e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22286 | 0.22286 | 0.22286 | 0.0 | 84.01 Neigh | 0.0064132 | 0.0064132 | 0.0064132 | 0.0 | 2.42 Comm | 0.0088608 | 0.0088608 | 0.0088608 | 0.0 | 3.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.13 Other | | 0.02674 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1527328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527328 -410.32189 -410.32189 -132.79851 -10.634482 -137.93258 -249.82846 -410.32189 0 1527400 -410.32233 -410.32233 -13.929859 -20.143766 0.43075482 -22.076566 -410.32233 0 1527500 -410.32234 -410.32234 0.98031807 3.5250677 1.8995253 -2.4836388 -410.32234 0 1527600 -410.32234 -410.32234 -1.6034331 -0.87324998 -0.58486088 -3.3521885 -410.32234 0 1527700 -410.32234 -410.32234 0.0079105974 0.0052540331 0.0086407138 0.0098370454 -410.32234 0 1527800 -410.32234 -410.32234 0.00011841137 0.00011941235 0.00010381004 0.00013201172 -410.32234 0 1527900 -410.32234 -410.32234 7.5749056e-10 -3.5232846e-09 -4.2795654e-09 1.0075322e-08 -410.32234 0 1527951 -410.32234 -410.32234 2.6379466e-08 6.6221146e-08 6.4376729e-09 6.4795776e-09 -410.32234 0 Loop time of 0.514067 on 1 procs for 623 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 = -410.321888491 -410.322337953 -410.322337953 Force two-norm initial, final = 0.260211 5.74808e-11 Force max component initial, final = 0.213773 5.66572e-11 Final line search alpha, max atom move = 1 5.66572e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41643 | 0.41643 | 0.41643 | 0.0 | 81.01 Neigh | 0.029689 | 0.029689 | 0.029689 | 0.0 | 5.78 Comm | 0.017402 | 0.017402 | 0.017402 | 0.0 | 3.39 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.0498 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1527951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527951 -410.35065 -410.35065 -159.69282 73.954285 -185.9593 -367.07345 -410.35065 0 1528000 -410.35145 -410.35145 5.8828674 -12.216739 24.157644 5.7076978 -410.35145 0 1528100 -410.35147 -410.35147 -1.7940689 3.6892854 -1.4702427 -7.6012493 -410.35147 0 1528200 -410.35147 -410.35147 -0.011218921 -0.037001241 -0.0025580493 0.0059025259 -410.35147 0 1528300 -410.35147 -410.35147 -0.000995738 9.7309561e-05 0.00054464126 -0.0036291648 -410.35147 0 1528392 -410.35147 -410.35147 -4.2696459e-09 -1.2509163e-07 1.4017993e-07 -2.7897231e-08 -410.35147 0 Loop time of 0.359108 on 1 procs for 441 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 = -410.350645081 -410.351465968 -410.351465968 Force two-norm initial, final = 0.375751 2.24173e-10 Force max component initial, final = 0.314064 1.19927e-10 Final line search alpha, max atom move = 1 1.19927e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29473 | 0.29473 | 0.29473 | 0.0 | 82.07 Neigh | 0.01707 | 0.01707 | 0.01707 | 0.0 | 4.75 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 3.37 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.12 Other | | 0.03468 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1528392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528392 -410.38545 -410.38545 -173.17698 169.92764 -231.40965 -458.04892 -410.38545 0 1528400 -410.38627 -410.38627 24.620693 48.376556 -40.136659 65.622182 -410.38627 0 1528500 -410.38662 -410.38662 -1.4800077 -2.0848361 -1.4681399 -0.88704704 -410.38662 0 1528600 -410.38662 -410.38662 0.051129062 -0.48574822 1.0558922 -0.41675676 -410.38662 0 1528700 -410.38662 -410.38662 0.2116649 0.069956929 0.22636902 0.33866875 -410.38662 0 1528800 -410.38662 -410.38662 0.36241445 0.41640036 -0.1211996 0.79204261 -410.38662 0 1528900 -410.38662 -410.38662 0.0019546975 0.0013629182 0.0033755394 0.0011256349 -410.38662 0 1529000 -410.38662 -410.38662 0.00042737384 0.00078376967 -0.00012682399 0.00062517583 -410.38662 0 1529100 -410.38662 -410.38662 -6.1167367e-07 -3.8476803e-05 -2.4423565e-05 6.1065348e-05 -410.38662 0 1529200 -410.38662 -410.38662 5.3467381e-08 7.7266021e-08 5.2522301e-08 3.0613821e-08 -410.38662 0 1529226 -410.38662 -410.38662 1.3847231e-09 4.1315397e-09 -5.0418367e-11 7.3047817e-11 -410.38662 0 Loop time of 0.700078 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 = -410.385452453 -410.386624822 -410.386624822 Force two-norm initial, final = 0.48082 5.32859e-12 Force max component initial, final = 0.39185 3.5333e-12 Final line search alpha, max atom move = 1 3.5333e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57964 | 0.57964 | 0.57964 | 0.0 | 82.80 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 3.69 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 3.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Other | | 0.07034 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 1529226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529226 -410.4232 -410.4232 -175.22818 246.38427 -273.24206 -498.82675 -410.4232 0 1529300 -410.42451 -410.42451 -9.2792125 -28.868731 -4.0129352 5.044029 -410.42451 0 1529400 -410.42454 -410.42454 0.67664857 0.82996067 0.23306711 0.96691794 -410.42454 0 1529500 -410.42454 -410.42454 1.4802229 1.2894954 1.9272787 1.2238945 -410.42454 0 1529600 -410.42454 -410.42454 0.015489821 -0.0065877974 0.041698922 0.011358339 -410.42454 0 1529700 -410.42454 -410.42454 1.4663054e-05 0.00037328921 -0.00043556345 0.00010626341 -410.42454 0 1529800 -410.42454 -410.42454 3.548541e-08 -1.5733443e-08 -2.5155352e-08 1.4734503e-07 -410.42454 0 1529891 -410.42454 -410.42454 8.8593913e-10 7.1701017e-09 1.0718791e-08 -1.5231076e-08 -410.42454 0 Loop time of 0.561456 on 1 procs for 665 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 = -410.42319666 -410.424538928 -410.424538928 Force two-norm initial, final = 0.547409 2.3374e-11 Force max component initial, final = 0.42667 1.30293e-11 Final line search alpha, max atom move = 1 1.30293e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45366 | 0.45366 | 0.45366 | 0.0 | 80.80 Neigh | 0.033763 | 0.033763 | 0.033763 | 0.0 | 6.01 Comm | 0.019218 | 0.019218 | 0.019218 | 0.0 | 3.42 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.05398 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1529891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529891 -410.45888 -410.45888 -155.74956 299.72965 -306.40461 -460.57371 -410.45888 0 1529900 -410.45968 -410.45968 -196.55467 -307.45108 -196.67864 -85.534309 -410.45968 0 1530000 -410.46003 -410.46003 12.236963 10.960935 -1.4277344 27.177689 -410.46003 0 1530100 -410.46003 -410.46003 2.1895746 3.5888298 1.2292866 1.7506074 -410.46003 0 1530200 -410.46003 -410.46003 1.1955281 0.32296947 1.9122525 1.3513624 -410.46003 0 1530300 -410.46004 -410.46004 -0.018198188 -0.077047288 -0.29033872 0.31279144 -410.46004 0 1530400 -410.46004 -410.46004 0.016331684 0.0015814663 0.0014219835 0.045991601 -410.46004 0 1530500 -410.46004 -410.46004 0.0018819678 0.00097190654 0.0041560628 0.00051793404 -410.46004 0 1530600 -410.46004 -410.46004 -4.9019208e-05 0.00014970352 -0.00026962806 -2.7133082e-05 -410.46004 0 1530700 -410.46004 -410.46004 -7.272691e-07 -8.7375638e-07 -7.5459431e-07 -5.534566e-07 -410.46004 0 1530725 -410.46004 -410.46004 -3.4983778e-10 -4.0053305e-08 -8.8363402e-09 4.7840131e-08 -410.46004 0 Loop time of 0.684527 on 1 procs for 834 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 = -410.458875879 -410.460035909 -410.460035909 Force two-norm initial, final = 0.552137 6.91689e-11 Force max component initial, final = 0.393889 4.09184e-11 Final line search alpha, max atom move = 1 4.09184e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57018 | 0.57018 | 0.57018 | 0.0 | 83.29 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 3.39 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 3.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.13 Other | | 0.06724 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1530725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530725 -410.48552 -410.48552 -105.25993 334.5375 -325.0307 -325.28659 -410.48552 0 1530800 -410.48616 -410.48616 5.4912129 4.2619513 5.6052154 6.606472 -410.48616 0 1530900 -410.48617 -410.48617 1.9216547 3.90409 2.0940417 -0.23316762 -410.48617 0 1531000 -410.48617 -410.48617 0.70399463 -1.4053143 1.2972762 2.220022 -410.48617 0 1531100 -410.48617 -410.48617 -0.05260502 0.18912611 -0.25672614 -0.090215034 -410.48617 0 1531200 -410.48617 -410.48617 -0.16315384 -0.13240842 -0.23188211 -0.12517099 -410.48617 0 1531300 -410.48617 -410.48617 -0.0018677083 0.0092480041 -0.0018454368 -0.013005692 -410.48617 0 1531400 -410.48617 -410.48617 -0.0009118254 -0.00072610464 -0.0013095174 -0.00069985419 -410.48617 0 1531500 -410.48617 -410.48617 6.4157317e-09 5.1248637e-10 -1.1938792e-08 3.0673501e-08 -410.48617 0 1531561 -410.48617 -410.48617 -1.8944687e-08 -7.6138672e-08 5.9172597e-08 -3.9867985e-08 -410.48617 0 Loop time of 0.624152 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 = -410.485521599 -410.486170058 -410.486170058 Force two-norm initial, final = 0.494416 9.5715e-11 Force max component initial, final = 0.286062 6.50786e-11 Final line search alpha, max atom move = 1 6.50786e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52569 | 0.52569 | 0.52569 | 0.0 | 84.22 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.69 Comm | 0.020576 | 0.020576 | 0.020576 | 0.0 | 3.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.12 Other | | 0.06019 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1531561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531561 -410.49528 -410.49528 -24.142556 346.76247 -324.52241 -94.667735 -410.49528 0 1531600 -410.49544 -410.49544 8.5694568 18.714981 -3.3947615 10.388151 -410.49544 0 1531700 -410.49545 -410.49545 -4.1313277 -3.5657462 -5.6863269 -3.1419101 -410.49545 0 1531800 -410.49545 -410.49545 -0.017981417 -0.016776207 -0.019623615 -0.017544428 -410.49545 0 1531900 -410.49545 -410.49545 -0.00099963691 -0.0017644111 -0.00049041586 -0.00074408377 -410.49545 0 1532000 -410.49545 -410.49545 4.8484459e-07 4.9133992e-07 4.0000835e-07 5.631855e-07 -410.49545 0 1532085 -410.49545 -410.49545 7.3969046e-09 1.2860423e-08 8.0104187e-09 1.3198718e-09 -410.49545 0 Loop time of 0.411281 on 1 procs for 524 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 = -410.495280809 -410.495450674 -410.495450674 Force two-norm initial, final = 0.415562 1.82353e-11 Force max component initial, final = 0.296488 1.09923e-11 Final line search alpha, max atom move = 1 1.09923e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34667 | 0.34667 | 0.34667 | 0.0 | 84.29 Neigh | 0.0098569 | 0.0098569 | 0.0098569 | 0.0 | 2.40 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 3.30 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04056 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1532085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532085 -410.48159 -410.48159 78.480535 329.2044 -302.7072 208.94441 -410.48159 0 1532100 -410.48186 -410.48186 1.5046326 0.31560097 10.559832 -6.3615349 -410.48186 0 1532200 -410.4819 -410.4819 0.44981111 1.0411246 -1.1243447 1.4326534 -410.4819 0 1532300 -410.4819 -410.4819 -1.1678376 -3.131578 -0.45595709 0.084022318 -410.4819 0 1532400 -410.4819 -410.4819 0.70197152 1.517946 1.4436687 -0.85570015 -410.4819 0 1532500 -410.4819 -410.4819 0.073735889 -0.77567278 0.20078589 0.79609455 -410.4819 0 1532600 -410.4819 -410.4819 0.032484139 0.030091763 -0.06370552 0.13106617 -410.4819 0 1532700 -410.4819 -410.4819 0.11681122 -0.021317331 0.15115152 0.22059947 -410.4819 0 1532800 -410.4819 -410.4819 0.085042934 0.15099012 0.14596883 -0.041830146 -410.4819 0 1532900 -410.4819 -410.4819 -7.8216334e-05 0.00021113788 -0.00047446989 2.8683011e-05 -410.4819 0 1532903 -410.4819 -410.4819 -0.00014222202 -0.0011780033 0.00033540742 0.00041592981 -410.4819 0 Loop time of 0.602294 on 1 procs for 818 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 = -410.481586011 -410.481898656 -410.481898656 Force two-norm initial, final = 0.426124 3.15172e-06 Force max component initial, final = 0.281469 1.00702e-06 Final line search alpha, max atom move = 1 1.00702e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51282 | 0.51282 | 0.51282 | 0.0 | 85.14 Neigh | 0.011309 | 0.011309 | 0.011309 | 0.0 | 1.88 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.23 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.05773 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1532903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532903 -410.4416 -410.4416 187.82241 281.20894 -259.8148 542.07308 -410.4416 0 1533000 -410.44305 -410.44305 11.566517 24.602144 -0.12376475 10.221172 -410.44305 0 1533100 -410.44308 -410.44308 -4.1927575 -2.7268695 -1.474514 -8.3768889 -410.44308 0 1533200 -410.44308 -410.44308 -1.9471445 -1.2508041 -5.1950214 0.60439213 -410.44308 0 1533300 -410.44308 -410.44308 0.20991854 0.11234359 0.44674443 0.070667604 -410.44308 0 1533400 -410.44308 -410.44308 0.15167148 0.20236643 0.15133264 0.10131535 -410.44308 0 1533500 -410.44308 -410.44308 0.0043111103 -0.0049736641 0.012115693 0.0057913025 -410.44308 0 1533600 -410.44308 -410.44308 0.0033564022 0.016256473 -0.0075078945 0.0013206281 -410.44308 0 1533700 -410.44308 -410.44308 1.5835995e-07 3.2487327e-06 3.1846493e-06 -5.9583022e-06 -410.44308 0 1533769 -410.44308 -410.44308 -2.8230213e-08 -3.1133474e-08 -3.0580891e-08 -2.2976274e-08 -410.44308 0 Loop time of 0.680655 on 1 procs for 866 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 = -410.441596774 -410.443080221 -410.443080221 Force two-norm initial, final = 0.586329 4.39078e-11 Force max component initial, final = 0.4635 2.66216e-11 Final line search alpha, max atom move = 1 2.66216e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55798 | 0.55798 | 0.55798 | 0.0 | 81.98 Neigh | 0.034301 | 0.034301 | 0.034301 | 0.0 | 5.04 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 3.37 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.12 Other | | 0.06449 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 90 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 : 1533769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533769 -410.37734 -410.37734 283.62677 207.19029 -201.64843 845.33845 -410.37734 0 1533800 -410.38061 -410.38061 -30.530916 -59.166454 -2.5034769 -29.922818 -410.38061 0 1533900 -410.38079 -410.38079 -5.6165668 -17.933004 -6.6889474 7.7722506 -410.38079 0 1534000 -410.38079 -410.38079 -1.7934488 -1.9881409 -4.1400846 0.7478791 -410.38079 0 1534100 -410.38079 -410.38079 0.11618812 0.040987454 0.92264696 -0.61507007 -410.38079 0 1534200 -410.38079 -410.38079 0.046722106 0.073858492 -0.0036479694 0.069955796 -410.38079 0 1534294 -410.38079 -410.38079 0.012435171 -0.065340148 0.058818181 0.043827481 -410.38079 0 Loop time of 0.445374 on 1 procs for 525 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 = -410.377339381 -410.380794661 -410.380794661 Force two-norm initial, final = 0.799281 8.64258e-05 Force max component initial, final = 0.722919 5.58907e-05 Final line search alpha, max atom move = 1 5.58907e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35026 | 0.35026 | 0.35026 | 0.0 | 78.64 Neigh | 0.037653 | 0.037653 | 0.037653 | 0.0 | 8.45 Comm | 0.015702 | 0.015702 | 0.015702 | 0.0 | 3.53 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04114 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1534294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534294 -410.29448 -410.29448 349.09834 116.29038 -138.50705 1069.5117 -410.29448 0 1534300 -410.29838 -410.29838 24.762345 -11.023261 105.60384 -20.293542 -410.29838 0 1534400 -410.29993 -410.29993 -3.5841574 2.3044743 -3.5585387 -9.4984077 -410.29993 0 1534500 -410.29994 -410.29994 1.9049423 1.2759342 1.4343443 3.0045485 -410.29994 0 1534600 -410.29994 -410.29994 1.428062 0.094463268 2.192027 1.9976958 -410.29994 0 1534700 -410.29994 -410.29994 -0.24685941 -0.37029671 -0.35804844 -0.012233087 -410.29994 0 1534800 -410.29994 -410.29994 -0.0052675652 0.0017143868 -0.0018513005 -0.015665782 -410.29994 0 1534900 -410.29994 -410.29994 -3.5142332e-06 2.4154845e-05 -1.7720595e-06 -3.2925485e-05 -410.29994 0 1535000 -410.29994 -410.29994 -4.1370735e-06 -4.1146763e-06 -3.8285188e-06 -4.4680253e-06 -410.29994 0 1535100 -410.29994 -410.29994 -9.8895164e-08 -1.3127033e-07 -2.196115e-08 -1.4345401e-07 -410.29994 0 1535179 -410.29994 -410.29994 4.8065186e-09 3.7068126e-09 2.062193e-09 8.6505501e-09 -410.29994 0 Loop time of 0.688439 on 1 procs for 885 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 = -410.294481424 -410.29994316 -410.29994316 Force two-norm initial, final = 0.976627 8.46207e-12 Force max component initial, final = 0.914837 7.39784e-12 Final line search alpha, max atom move = 1 7.39784e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57065 | 0.57065 | 0.57065 | 0.0 | 82.89 Neigh | 0.028912 | 0.028912 | 0.028912 | 0.0 | 4.20 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.32 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.06495 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1535179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535179 -410.19985 -410.19985 384.82863 26.555839 -78.815622 1206.7457 -410.19985 0 1535200 -410.20608 -410.20608 9.1293074 -108.46596 151.81953 -15.965641 -410.20608 0 1535300 -410.20674 -410.20674 -3.9774686 -2.3631562 -9.6717883 0.10253876 -410.20674 0 1535400 -410.20675 -410.20675 -1.0161488 -1.2578358 -1.3797923 -0.41081832 -410.20675 0 1535500 -410.20675 -410.20675 -1.7390606 -0.19533499 -1.4645931 -3.5572538 -410.20675 0 1535600 -410.20675 -410.20675 0.27366556 0.08445118 1.492935 -0.75638953 -410.20675 0 1535682 -410.20675 -410.20675 0.023568986 0.015479007 0.032187305 0.023040647 -410.20675 0 Loop time of 0.415372 on 1 procs for 503 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 = -410.199854637 -410.20674912 -410.20674912 Force two-norm initial, final = 1.09295 3.82878e-05 Force max component initial, final = 1.03251 2.75493e-05 Final line search alpha, max atom move = 1 2.75493e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32967 | 0.32967 | 0.32967 | 0.0 | 79.37 Neigh | 0.032932 | 0.032932 | 0.032932 | 0.0 | 7.93 Comm | 0.014487 | 0.014487 | 0.014487 | 0.0 | 3.49 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.12 Other | | 0.03771 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1535682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535682 -410.10008 -410.10008 403.79557 -42.713279 -28.720751 1282.8207 -410.10008 0 1535700 -410.10687 -410.10687 36.977745 -220.14823 23.686014 307.39545 -410.10687 0 1535800 -410.1077 -410.1077 -0.14562433 -4.3802472 12.161558 -8.2181838 -410.1077 0 1535900 -410.1077 -410.1077 -0.14993366 2.556734 -4.0471377 1.0406027 -410.1077 0 1536000 -410.1077 -410.1077 0.14260102 1.2852985 -0.66022046 -0.19727495 -410.1077 0 1536100 -410.1077 -410.1077 0.00048853174 0.0035464557 0.0020547143 -0.0041355748 -410.1077 0 1536200 -410.1077 -410.1077 -0.00032256021 -0.00045785737 -0.00044494267 -6.4880606e-05 -410.1077 0 1536300 -410.1077 -410.1077 5.5661222e-05 4.1476613e-05 6.5107228e-05 6.0399825e-05 -410.1077 0 1536400 -410.1077 -410.1077 -3.9245991e-08 1.3867451e-07 3.269968e-07 -5.8340928e-07 -410.1077 0 1536500 -410.1077 -410.1077 2.8826183e-08 -2.4221865e-09 4.0920314e-08 4.7980421e-08 -410.1077 0 1536584 -410.1077 -410.1077 3.1600091e-09 3.8769182e-09 4.8292159e-09 7.7389306e-10 -410.1077 0 Loop time of 0.719877 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 = -410.100075364 -410.107701971 -410.107701971 Force two-norm initial, final = 1.16078 6.34855e-12 Force max component initial, final = 1.09793 4.13447e-12 Final line search alpha, max atom move = 1 4.13447e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 83.08 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 3.90 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 3.30 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.12 Other | | 0.06896 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 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 : 1536584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536584 -410.0013 -410.0013 410.68591 -86.381703 4.4400121 1313.9994 -410.0013 0 1536600 -410.00809 -410.00809 11.238362 24.572923 -20.787592 29.929756 -410.00809 0 1536700 -410.00899 -410.00899 1.3783648 -1.4324346 14.312772 -8.7452431 -410.00899 0 1536800 -410.009 -410.009 -0.024348574 -0.089287428 -0.22927767 0.24551938 -410.009 0 1536900 -410.009 -410.009 -0.041580221 0.18422747 -0.20198192 -0.10698621 -410.009 0 1537000 -410.009 -410.009 0.010211624 0.0089156109 -0.039744118 0.061463379 -410.009 0 1537100 -410.009 -410.009 0.0079054516 0.0090342444 0.0069285927 0.0077535176 -410.009 0 1537200 -410.009 -410.009 3.9142464e-05 -1.7070923e-05 0.00010759387 2.6904446e-05 -410.009 0 1537300 -410.009 -410.009 1.1429141e-06 7.0034253e-07 4.9166532e-06 -2.1882535e-06 -410.009 0 1537392 -410.009 -410.009 9.5986537e-09 -5.3814656e-09 9.3519195e-09 2.4825507e-08 -410.009 0 Loop time of 0.700095 on 1 procs for 808 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 = -410.001296294 -410.008995331 -410.008995331 Force two-norm initial, final = 1.1884 2.49574e-11 Force max component initial, final = 1.12497 2.12503e-11 Final line search alpha, max atom move = 1 2.12503e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57852 | 0.57852 | 0.57852 | 0.0 | 82.63 Neigh | 0.034373 | 0.034373 | 0.034373 | 0.0 | 4.91 Comm | 0.022439 | 0.022439 | 0.022439 | 0.0 | 3.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.0638 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1537392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537392 -409.90862 -409.90862 398.05815 -114.61603 17.591926 1291.1985 -409.90862 0 1537400 -409.914 -409.914 372.63074 45.095495 612.50076 460.29596 -409.914 0 1537500 -409.91573 -409.91573 5.9756433 11.773641 32.706726 -26.553438 -409.91573 0 1537600 -409.91574 -409.91574 0.25053622 -0.94017394 1.0943429 0.59743973 -409.91574 0 1537700 -409.91574 -409.91574 -0.0065257951 0.0085984215 -0.080917011 0.052741204 -409.91574 0 1537800 -409.91574 -409.91574 3.1079596e-05 2.9231475e-05 4.4383106e-05 1.9624207e-05 -409.91574 0 1537900 -409.91574 -409.91574 -8.1125962e-08 -1.7648342e-07 7.9665594e-09 -7.4861029e-08 -409.91574 0 1537963 -409.91574 -409.91574 -2.1849387e-09 2.3997043e-09 -2.1250278e-09 -6.8294925e-09 -409.91574 0 Loop time of 0.56006 on 1 procs for 571 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 = -409.908623545 -409.9157431 -409.9157431 Force two-norm initial, final = 1.16672 1.59165e-11 Force max component initial, final = 1.10583 5.84804e-12 Final line search alpha, max atom move = 1 5.84804e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43895 | 0.43895 | 0.43895 | 0.0 | 78.38 Neigh | 0.034787 | 0.034787 | 0.034787 | 0.0 | 6.21 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 2.79 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.06999 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1537963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537963 -409.82535 -409.82535 363.20054 -134.18844 17.967102 1205.823 -409.82535 0 1538000 -409.83105 -409.83105 56.908324 44.912132 50.286932 75.525907 -409.83105 0 1538100 -409.83136 -409.83136 -0.82334431 -0.94891754 -4.7350999 3.2139845 -409.83136 0 1538200 -409.83136 -409.83136 2.2118252 0.21630596 2.9819727 3.437197 -409.83136 0 1538300 -409.83136 -409.83136 -0.70582774 -0.11241211 -1.6563279 -0.34874323 -409.83136 0 1538400 -409.83136 -409.83136 -0.021898636 -0.011384327 -0.025055262 -0.029256317 -409.83136 0 1538500 -409.83136 -409.83136 -0.00043661076 0.0013212962 -0.0041509482 0.0015198197 -409.83136 0 1538600 -409.83136 -409.83136 -7.6491948e-05 -7.9220692e-06 -0.00032002066 9.8466883e-05 -409.83136 0 1538700 -409.83136 -409.83136 -0.00013709541 -0.00015499347 -0.00011472862 -0.00014156415 -409.83136 0 1538800 -409.83136 -409.83136 -8.7656492e-10 -2.1344177e-09 4.1987218e-10 -9.1514921e-10 -409.83136 0 1538804 -409.83136 -409.83136 -6.0311434e-09 -1.4701185e-08 3.4888672e-09 -6.8811121e-09 -409.83136 0 Loop time of 0.72941 on 1 procs for 841 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 = -409.825347616 -409.831361739 -409.831361739 Force two-norm initial, final = 1.0896 1.5535e-11 Force max component initial, final = 1.03306 1.26012e-11 Final line search alpha, max atom move = 1 1.26012e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60547 | 0.60547 | 0.60547 | 0.0 | 83.01 Neigh | 0.034449 | 0.034449 | 0.034449 | 0.0 | 4.72 Comm | 0.023183 | 0.023183 | 0.023183 | 0.0 | 3.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.12 Other | | 0.06528 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1538804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538804 -409.75301 -409.75301 312.60324 -144.78742 14.26341 1068.3337 -409.75301 0 1538900 -409.75763 -409.75763 -4.61043 -2.8401736 -11.776017 0.78490058 -409.75763 0 1539000 -409.75766 -409.75766 0.57134124 -5.5096998 1.6053427 5.6183808 -409.75766 0 1539100 -409.75766 -409.75766 0.561476 0.62825155 1.0230148 0.033161692 -409.75766 0 1539200 -409.75766 -409.75766 1.0842323 0.59428955 1.919626 0.7387813 -409.75766 0 1539300 -409.75766 -409.75766 -0.0002381353 0.0023888049 0.001697798 -0.0048010088 -409.75766 0 1539400 -409.75766 -409.75766 -2.8483064e-05 1.2138174e-06 -3.6253219e-05 -5.0409791e-05 -409.75766 0 1539500 -409.75766 -409.75766 -8.0436375e-06 -8.5956954e-06 -4.5143884e-06 -1.1020829e-05 -409.75766 0 1539507 -409.75766 -409.75766 4.3754982e-07 -1.7451934e-06 4.4176334e-08 3.0136665e-06 -409.75766 0 Loop time of 0.705879 on 1 procs for 703 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 = -409.753007438 -409.757657106 -409.757657106 Force two-norm initial, final = 0.966981 3.00514e-09 Force max component initial, final = 0.915561 2.58239e-09 Final line search alpha, max atom move = 1 2.58239e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58528 | 0.58528 | 0.58528 | 0.0 | 82.92 Neigh | 0.044199 | 0.044199 | 0.044199 | 0.0 | 6.26 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.84 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.05554 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1539507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539507 -409.69194 -409.69194 258.32834 -137.05449 9.7051674 902.33434 -409.69194 0 1539600 -409.69523 -409.69523 11.494354 -31.726061 -5.4359234 71.645045 -409.69523 0 1539700 -409.69525 -409.69525 -0.42860288 -2.9180651 -0.94211917 2.5743756 -409.69525 0 1539800 -409.69525 -409.69525 0.23119914 0.20207551 0.16662381 0.3248981 -409.69525 0 1539900 -409.69525 -409.69525 -0.00050576315 -0.00062269077 -0.00042840463 -0.00046619406 -409.69525 0 1540000 -409.69525 -409.69525 -6.6970855e-06 -1.2905402e-05 -4.479071e-06 -2.706784e-06 -409.69525 0 1540100 -409.69525 -409.69525 -5.8354289e-10 1.6625327e-09 -6.251903e-09 2.8387416e-09 -409.69525 0 1540108 -409.69525 -409.69525 8.8282567e-09 1.4105331e-08 8.1504858e-09 4.2289531e-09 -409.69525 0 Loop time of 0.859331 on 1 procs for 601 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 = -409.691939016 -409.695248973 -409.695248973 Force two-norm initial, final = 0.818268 1.65551e-11 Force max component initial, final = 0.773519 1.20962e-11 Final line search alpha, max atom move = 1 1.20962e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75723 | 0.75723 | 0.75723 | 0.0 | 88.12 Neigh | 0.023158 | 0.023158 | 0.023158 | 0.0 | 2.69 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 2.04 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.07 Other | | 0.06066 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1540108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540108 -409.64198 -409.64198 212.10085 -100.28414 7.4846342 729.10205 -409.64198 0 1540200 -409.64416 -409.64416 1.8888831 1.3919914 2.0342578 2.2404002 -409.64416 0 1540300 -409.64416 -409.64416 -0.25667792 -0.17635793 -0.44448742 -0.1491884 -409.64416 0 1540400 -409.64416 -409.64416 0.0076083788 0.045894456 -0.048625388 0.025556069 -409.64416 0 1540500 -409.64416 -409.64416 -0.024900687 -0.026636344 -0.023981569 -0.024084149 -409.64416 0 1540600 -409.64416 -409.64416 -3.3770959e-06 3.0540165e-05 1.5092502e-05 -5.5763955e-05 -409.64416 0 1540700 -409.64416 -409.64416 -6.1431462e-08 4.5545513e-07 -5.3879518e-07 -1.0095434e-07 -409.64416 0 1540800 -409.64416 -409.64416 1.1516443e-08 -7.8546197e-09 4.9935799e-08 -7.5318498e-09 -409.64416 0 1540824 -409.64416 -409.64416 6.7698093e-09 1.1015803e-08 4.6651181e-09 4.6285068e-09 -409.64416 0 Loop time of 0.735353 on 1 procs for 716 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 = -409.641981053 -409.644158797 -409.644158797 Force two-norm initial, final = 0.660155 1.12764e-11 Force max component initial, final = 0.625167 9.4482e-12 Final line search alpha, max atom move = 1 9.4482e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59617 | 0.59617 | 0.59617 | 0.0 | 81.07 Neigh | 0.02462 | 0.02462 | 0.02462 | 0.0 | 3.35 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 2.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.09323 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1540824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540824 -409.60318 -409.60318 172.11985 -46.322494 7.4081532 555.2739 -409.60318 0 1540900 -409.60445 -409.60445 21.241093 21.243952 31.280947 11.198379 -409.60445 0 1541000 -409.60447 -409.60447 0.56663065 0.49237483 -2.471338 3.6788552 -409.60447 0 1541100 -409.60447 -409.60447 0.10361 0.091705994 0.057542966 0.16158105 -409.60447 0 1541200 -409.60447 -409.60447 -0.018432027 -0.033087483 -0.048691598 0.026482999 -409.60447 0 1541300 -409.60447 -409.60447 -0.00054951581 -0.00035763992 -0.00037074957 -0.00092015795 -409.60447 0 1541400 -409.60447 -409.60447 -1.107494e-08 3.7740208e-07 -9.3425199e-07 5.236251e-07 -409.60447 0 1541500 -409.60447 -409.60447 -1.7749521e-08 -1.2549144e-08 -2.8011385e-08 -1.2688034e-08 -409.60447 0 1541533 -409.60447 -409.60447 8.2442911e-10 9.0449571e-10 -4.5856905e-09 6.1544821e-09 -409.60447 0 Loop time of 0.87159 on 1 procs for 709 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 = -409.603181521 -409.604468218 -409.604468218 Force two-norm initial, final = 0.500484 7.19264e-12 Force max component initial, final = 0.476213 5.27799e-12 Final line search alpha, max atom move = 1 5.27799e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72418 | 0.72418 | 0.72418 | 0.0 | 83.09 Neigh | 0.070013 | 0.070013 | 0.070013 | 0.0 | 8.03 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.28 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.05671 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1541533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541533 -409.57605 -409.57605 126.71676 -4.4822373 5.7910681 378.84146 -409.57605 0 1541600 -409.57666 -409.57666 3.800701 -7.6211337 21.190785 -2.1675481 -409.57666 0 1541700 -409.57667 -409.57667 0.16051957 -0.46868295 0.53479926 0.4154424 -409.57667 0 1541800 -409.57667 -409.57667 0.13764257 0.069010439 1.0447827 -0.70086547 -409.57667 0 1541900 -409.57667 -409.57667 0.028103534 0.01277093 0.03323224 0.038307432 -409.57667 0 1542000 -409.57667 -409.57667 1.2344379e-05 0.0046233721 -0.0036042741 -0.00098206493 -409.57667 0 1542100 -409.57667 -409.57667 -6.319787e-07 1.7973104e-06 -2.2281552e-06 -1.4650913e-06 -409.57667 0 1542200 -409.57667 -409.57667 4.155714e-08 4.0597808e-08 3.8564033e-08 4.5509579e-08 -409.57667 0 1542290 -409.57667 -409.57667 -5.4563553e-09 -7.6499629e-09 -1.0446041e-08 1.726938e-09 -409.57667 0 Loop time of 0.833931 on 1 procs for 757 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576051336 -409.576669478 -409.576669478 Force two-norm initial, final = 0.340869 1.15711e-11 Force max component initial, final = 0.324954 8.96127e-12 Final line search alpha, max atom move = 1 8.96127e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71711 | 0.71711 | 0.71711 | 0.0 | 85.99 Neigh | 0.015554 | 0.015554 | 0.015554 | 0.0 | 1.87 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.61 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07855 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1542290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542290 -409.56151 -409.56151 70.683462 12.277785 -0.16031694 199.93292 -409.56151 0 1542300 -409.56167 -409.56167 -4.5429153 28.607448 -21.768583 -20.467611 -409.56167 0 1542400 -409.5617 -409.5617 -0.73971968 -1.772581 -1.8801672 1.4335891 -409.5617 0 1542500 -409.5617 -409.5617 -0.31781808 -0.047423674 -1.0733934 0.16736282 -409.5617 0 1542600 -409.5617 -409.5617 -0.68197823 -0.90121116 0.0086567405 -1.1533803 -409.5617 0 1542700 -409.5617 -409.5617 0.10174263 -0.18385893 0.17999411 0.30909272 -409.5617 0 1542800 -409.5617 -409.5617 0.00070735014 0.0019754434 0.0010756907 -0.00092908366 -409.5617 0 1542900 -409.5617 -409.5617 0.00022807589 0.00018044002 0.00030466598 0.00019912166 -409.5617 0 1543000 -409.5617 -409.5617 9.0004327e-06 9.7191637e-06 8.7960659e-06 8.4860684e-06 -409.5617 0 1543094 -409.5617 -409.5617 -3.7197844e-09 -5.6086197e-09 1.1197925e-10 -5.6627127e-09 -409.5617 0 Loop time of 0.635754 on 1 procs for 804 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 = -409.561512714 -409.561695817 -409.561695817 Force two-norm initial, final = 0.180657 1.04475e-11 Force max component initial, final = 0.171514 4.85781e-12 Final line search alpha, max atom move = 1 4.85781e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53362 | 0.53362 | 0.53362 | 0.0 | 83.94 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.73 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.31 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.0628 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1543094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543094 -409.56035 -409.56035 8.8115541 14.377567 -10.459757 22.516853 -409.56035 0 1543100 -409.56035 -409.56035 2.1643941 9.0586059 -4.7974775 2.2320539 -409.56035 0 1543200 -409.56036 -409.56036 0.80756767 -0.59492066 1.451626 1.5659977 -409.56036 0 1543300 -409.56036 -409.56036 0.62909713 -0.20515759 1.3072095 0.78523944 -409.56036 0 1543400 -409.56036 -409.56036 0.064517855 0.037483662 0.14325191 0.012817997 -409.56036 0 1543500 -409.56036 -409.56036 0.0019885857 0.038752379 -0.023579994 -0.0092066272 -409.56036 0 1543600 -409.56036 -409.56036 -2.5884094e-06 -7.6307304e-05 -5.4987309e-05 0.00012352939 -409.56036 0 1543700 -409.56036 -409.56036 -1.7501017e-07 -6.0178872e-08 -2.4274254e-07 -2.221091e-07 -409.56036 0 1543760 -409.56036 -409.56036 4.3042628e-09 3.1103044e-09 6.455921e-09 3.3465629e-09 -409.56036 0 Loop time of 0.90138 on 1 procs for 666 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 = -409.560345511 -409.560357144 -409.560357144 Force two-norm initial, final = 0.0284647 8.30206e-12 Force max component initial, final = 0.0193176 5.53875e-12 Final line search alpha, max atom move = 1 5.53875e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75547 | 0.75547 | 0.75547 | 0.0 | 83.81 Neigh | 0.0028696 | 0.0028696 | 0.0028696 | 0.0 | 0.32 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 1.86 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.07 Other | | 0.1255 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1543760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543760 -409.5725 -409.5725 -53.118286 12.260671 -20.710408 -150.90512 -409.5725 0 1543800 -409.57261 -409.57261 22.002706 34.73102 13.142126 18.134971 -409.57261 0 1543900 -409.57261 -409.57261 -0.03442276 -0.25230863 -0.21295379 0.36199414 -409.57261 0 1544000 -409.57261 -409.57261 0.38046991 0.19708674 0.70782904 0.23649394 -409.57261 0 1544100 -409.57261 -409.57261 0.019240473 0.17016975 -0.057548728 -0.054899607 -409.57261 0 1544200 -409.57261 -409.57261 -0.030594 -0.023807564 -0.11333171 0.04535727 -409.57261 0 1544300 -409.57261 -409.57261 -0.00057513519 0.0012030254 -0.0012022013 -0.0017262296 -409.57261 0 1544400 -409.57261 -409.57261 -3.9668503e-07 3.2414574e-07 -1.7035403e-06 1.893395e-07 -409.57261 0 1544500 -409.57261 -409.57261 4.3839338e-07 2.1917688e-07 3.3608557e-07 7.5991768e-07 -409.57261 0 1544600 -409.57261 -409.57261 1.5837435e-08 -7.7757372e-09 2.5915511e-08 2.937253e-08 -409.57261 0 1544602 -409.57261 -409.57261 -2.5954039e-09 2.2747362e-09 -3.1690637e-09 -6.8918842e-09 -409.57261 0 Loop time of 1.40054 on 1 procs for 842 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 = -409.572496101 -409.572609603 -409.572609603 Force two-norm initial, final = 0.138178 8.53777e-12 Force max component initial, final = 0.129465 5.91273e-12 Final line search alpha, max atom move = 1 5.91273e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 79.84 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 1.88 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 3.98 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.18 Other | | 0.1835 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1544602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544602 -409.59705 -409.59705 -110.32805 16.30875 -26.267487 -321.02541 -409.59705 0 1544700 -409.59753 -409.59753 -0.5706511 0.66136265 -1.6556693 -0.71764667 -409.59753 0 1544800 -409.59753 -409.59753 2.1551692 2.1623918 1.2138643 3.0892516 -409.59753 0 1544900 -409.59753 -409.59753 -0.12364284 -0.27109579 -0.42566352 0.32583081 -409.59753 0 1545000 -409.59753 -409.59753 -0.32528446 -0.21427158 -0.51997036 -0.24161144 -409.59753 0 1545100 -409.59753 -409.59753 -0.001057122 -0.011074112 0.015112895 -0.007210149 -409.59753 0 1545122 -409.59753 -409.59753 -0.0011991075 -0.0010465504 -0.0011318385 -0.0014189338 -409.59753 0 Loop time of 0.738929 on 1 procs for 520 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 = -409.597051063 -409.597526429 -409.597526429 Force two-norm initial, final = 0.290394 1.87361e-06 Force max component initial, final = 0.275402 1.21729e-06 Final line search alpha, max atom move = 1 1.21729e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58109 | 0.58109 | 0.58109 | 0.0 | 78.64 Neigh | 0.037273 | 0.037273 | 0.037273 | 0.0 | 5.04 Comm | 0.052354 | 0.052354 | 0.052354 | 0.0 | 7.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.06755 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1545122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545122 -409.63301 -409.63301 -158.17144 42.318772 -26.401392 -490.43169 -409.63301 0 1545200 -409.63409 -409.63409 -0.54174195 20.539534 -10.298278 -11.866482 -409.63409 0 1545300 -409.63409 -409.63409 0.33117473 0.87569081 0.23858514 -0.12075175 -409.63409 0 1545400 -409.63409 -409.63409 0.040348209 0.20467119 -0.06909893 -0.014527636 -409.63409 0 1545500 -409.63409 -409.63409 -0.057282511 -0.069734456 -0.098254142 -0.0038589342 -409.63409 0 1545600 -409.63409 -409.63409 2.4942581e-05 -2.0487149e-05 0.00021682801 -0.00012151311 -409.63409 0 1545700 -409.63409 -409.63409 2.384335e-05 3.9249919e-05 9.9791862e-06 2.2300944e-05 -409.63409 0 1545777 -409.63409 -409.63409 -2.4683454e-07 4.4183053e-07 -6.6302745e-07 -5.1930671e-07 -409.63409 0 Loop time of 0.677981 on 1 procs for 655 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 = -409.633011964 -409.634091544 -409.634091544 Force two-norm initial, final = 0.442577 1.11944e-09 Force max component initial, final = 0.420687 5.68661e-10 Final line search alpha, max atom move = 1 5.68661e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57947 | 0.57947 | 0.57947 | 0.0 | 85.47 Neigh | 0.020701 | 0.020701 | 0.020701 | 0.0 | 3.05 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 2.82 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.11 Other | | 0.05779 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1545777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545777 -409.68008 -409.68008 -201.71969 83.309012 -24.031221 -664.43686 -409.68008 0 1545800 -409.68185 -409.68185 55.904486 4.4356796 82.826121 80.451657 -409.68185 0 1545900 -409.68201 -409.68201 -3.2971813 1.3245433 -6.5883562 -4.6277311 -409.68201 0 1546000 -409.68201 -409.68201 -3.0504863 -3.8469406 -6.0114347 0.70691635 -409.68201 0 1546100 -409.68201 -409.68201 -0.91836641 0.50971449 -0.87123046 -2.3935833 -409.68201 0 1546200 -409.68202 -409.68202 -0.55006933 -1.258506 0.51987706 -0.91157904 -409.68202 0 1546300 -409.68202 -409.68202 -0.065036156 -0.27149107 0.11655324 -0.040170634 -409.68202 0 1546400 -409.68202 -409.68202 -0.057398302 -0.065921622 -0.035505807 -0.070767476 -409.68202 0 1546500 -409.68202 -409.68202 -0.023997314 0.036165637 -0.071084309 -0.037073269 -409.68202 0 1546600 -409.68202 -409.68202 -5.0974334e-07 1.3058723e-06 -1.6964015e-07 -2.6654622e-06 -409.68202 0 1546700 -409.68202 -409.68202 -3.7087115e-09 6.0565557e-09 2.1814046e-08 -3.8996736e-08 -409.68202 0 1546742 -409.68202 -409.68202 -2.1643611e-09 1.2792092e-10 2.1038655e-09 -8.7248698e-09 -409.68202 0 Loop time of 1.04986 on 1 procs for 965 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 = -409.68007515 -409.682015167 -409.682015167 Force two-norm initial, final = 0.599714 1.16189e-11 Force max component initial, final = 0.569859 7.48343e-12 Final line search alpha, max atom move = 1 7.48343e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88045 | 0.88045 | 0.88045 | 0.0 | 83.86 Neigh | 0.02241 | 0.02241 | 0.02241 | 0.0 | 2.13 Comm | 0.029221 | 0.029221 | 0.029221 | 0.0 | 2.78 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.11 Other | | 0.1164 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1546742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546742 -409.73871 -409.73871 -250.41375 113.05177 -22.981194 -841.31183 -409.73871 0 1546800 -409.74171 -409.74171 -7.4247987 -19.588896 -6.3438434 3.6583432 -409.74171 0 1546900 -409.74179 -409.74179 -4.195467 -4.1483591 -7.8922943 -0.54574761 -409.74179 0 1547000 -409.74179 -409.74179 0.25585592 1.8612352 -3.0362632 1.9425957 -409.74179 0 1547100 -409.74179 -409.74179 -0.26005195 -0.17673774 -1.3511969 0.74777883 -409.74179 0 1547200 -409.74179 -409.74179 0.0014935863 -0.026697796 0.0065902235 0.024588331 -409.74179 0 1547267 -409.74179 -409.74179 -0.00047454314 -0.0063784172 0.0053903051 -0.00043551731 -409.74179 0 Loop time of 0.582843 on 1 procs for 525 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 = -409.738708449 -409.741788103 -409.741788103 Force two-norm initial, final = 0.758423 7.20327e-06 Force max component initial, final = 0.721411 5.46731e-06 Final line search alpha, max atom move = 1 5.46731e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48102 | 0.48102 | 0.48102 | 0.0 | 82.53 Neigh | 0.031119 | 0.031119 | 0.031119 | 0.0 | 5.34 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05237 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1547267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547267 -409.8097 -409.8097 -304.68588 116.94053 -25.302873 -1005.6953 -409.8097 0 1547300 -409.81379 -409.81379 -14.317665 34.680978 -53.32136 -24.312614 -409.81379 0 1547400 -409.81412 -409.81412 -0.19011093 1.6915232 -5.2769661 3.0151102 -409.81412 0 1547500 -409.81413 -409.81413 -1.1290831 -1.5828467 -4.2949496 2.490547 -409.81413 0 1547600 -409.81413 -409.81413 2.323605 3.2880387 0.69641623 2.9863602 -409.81413 0 1547700 -409.81413 -409.81413 -0.055111138 0.018475722 -0.10067372 -0.083135414 -409.81413 0 1547800 -409.81413 -409.81413 -0.0072345287 -0.0050811817 -0.01877056 0.0021481558 -409.81413 0 1547900 -409.81413 -409.81413 -0.0048747672 -0.0065377865 -0.0018361783 -0.006250337 -409.81413 0 1548000 -409.81413 -409.81413 -0.00033982955 -0.00044656278 -0.00045066749 -0.00012225837 -409.81413 0 1548075 -409.81413 -409.81413 -2.619187e-06 -3.2537389e-06 -2.3076603e-06 -2.2961617e-06 -409.81413 0 Loop time of 1.08248 on 1 procs for 808 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 = -409.809697829 -409.814127896 -409.814127896 Force two-norm initial, final = 0.904139 3.94824e-09 Force max component initial, final = 0.862147 2.78804e-09 Final line search alpha, max atom move = 1 2.78804e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88777 | 0.88777 | 0.88777 | 0.0 | 82.01 Neigh | 0.029019 | 0.029019 | 0.029019 | 0.0 | 2.68 Comm | 0.041286 | 0.041286 | 0.041286 | 0.0 | 3.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.09 Other | | 0.1233 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 1548075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548075 -409.89328 -409.89328 -353.22368 104.58149 -27.910704 -1136.3418 -409.89328 0 1548100 -409.89863 -409.89863 -72.272802 -59.852964 -12.151465 -144.81398 -409.89863 0 1548200 -409.89904 -409.89904 -12.377915 -4.203085 -31.367723 -1.5629381 -409.89904 0 1548300 -409.89907 -409.89907 0.62830267 0.97032197 0.74097354 0.17361249 -409.89907 0 1548400 -409.89907 -409.89907 0.16798211 0.058921051 0.22585579 0.2191695 -409.89907 0 1548500 -409.89907 -409.89907 -0.10609884 -0.072309399 -0.14483391 -0.1011532 -409.89907 0 1548600 -409.89907 -409.89907 -0.00074581458 -0.00058452012 -0.00086060594 -0.00079231769 -409.89907 0 1548700 -409.89907 -409.89907 -2.1315773e-05 -2.3852072e-05 -1.9582461e-05 -2.0512785e-05 -409.89907 0 1548800 -409.89907 -409.89907 5.4326221e-07 1.1192172e-06 1.1693006e-06 -6.5873116e-07 -409.89907 0 1548900 -409.89907 -409.89907 -3.9777307e-08 -7.1678821e-09 -6.0286001e-08 -5.1878038e-08 -409.89907 0 1548936 -409.89907 -409.89907 -3.3793215e-09 -2.6043525e-09 -1.923361e-09 -5.6102509e-09 -409.89907 0 Loop time of 1.02285 on 1 procs for 861 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 = -409.893283814 -409.899066678 -409.899066678 Force two-norm initial, final = 1.02004 6.54057e-12 Force max component initial, final = 0.973846 4.80871e-12 Final line search alpha, max atom move = 1 4.80871e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78203 | 0.78203 | 0.78203 | 0.0 | 76.46 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 11.08 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 2.72 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.10 Other | | 0.09848 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 135 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 : 1548936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548936 -409.98838 -409.98838 -387.07059 85.537865 -27.411964 -1219.3377 -409.98838 0 1549000 -409.99514 -409.99514 -15.668213 12.245 -61.937314 2.6876745 -409.99514 0 1549100 -409.99527 -409.99527 -3.133573 -3.0387312 -2.7334626 -3.6285251 -409.99527 0 1549200 -409.99527 -409.99527 -0.28950537 -0.31113844 -0.26716785 -0.29020981 -409.99527 0 1549300 -409.99527 -409.99527 6.6919413e-05 0.00088430851 -0.0003885471 -0.00029500317 -409.99527 0 1549400 -409.99527 -409.99527 -1.7140357e-06 -1.528248e-05 -1.2584857e-05 2.2725229e-05 -409.99527 0 1549500 -409.99527 -409.99527 -2.7727822e-08 -3.9303087e-07 1.7405489e-07 1.3579251e-07 -409.99527 0 1549566 -409.99527 -409.99527 -2.7590533e-09 -3.5808337e-09 1.7125561e-09 -6.4088824e-09 -409.99527 0 Loop time of 0.633797 on 1 procs for 630 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 = -409.988375663 -409.995267707 -409.995267707 Force two-norm initial, final = 1.09481 1.63241e-11 Force max component initial, final = 1.04461 5.49145e-12 Final line search alpha, max atom move = 1 5.49145e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51291 | 0.51291 | 0.51291 | 0.0 | 80.93 Neigh | 0.038704 | 0.038704 | 0.038704 | 0.0 | 6.11 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 3.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.11 Other | | 0.06196 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1549566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549566 -410.09221 -410.09221 -401.93934 60.134698 -17.348208 -1248.6045 -410.09221 0 1549600 -410.09935 -410.09935 32.855705 15.851905 36.770983 45.944228 -410.09935 0 1549700 -410.09974 -410.09974 11.60405 11.534204 11.499425 11.77852 -410.09974 0 1549800 -410.09975 -410.09975 3.3501357 4.2154453 1.4222478 4.4127141 -410.09975 0 1549900 -410.09975 -410.09975 -0.3878403 -1.0983089 -0.71020519 0.64499316 -410.09975 0 1550000 -410.09975 -410.09975 -0.26360878 -0.29948723 -0.27791792 -0.21342119 -410.09975 0 1550100 -410.09975 -410.09975 9.6725424e-05 0.00078231815 -0.0027024599 0.002210318 -410.09975 0 1550200 -410.09975 -410.09975 9.1452357e-06 3.1501727e-05 -4.3402361e-06 2.7421572e-07 -410.09975 0 1550300 -410.09975 -410.09975 -5.0625488e-06 -1.057804e-05 -2.1066325e-08 -4.5885397e-06 -410.09975 0 1550352 -410.09975 -410.09975 2.6384886e-10 -3.4533694e-09 6.1263979e-10 3.6322762e-09 -410.09975 0 Loop time of 0.701304 on 1 procs for 786 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 = -410.092207428 -410.099747293 -410.099747293 Force two-norm initial, final = 1.12251 8.32671e-12 Force max component initial, final = 1.06929 3.11125e-12 Final line search alpha, max atom move = 1 3.11125e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57366 | 0.57366 | 0.57366 | 0.0 | 81.80 Neigh | 0.030271 | 0.030271 | 0.030271 | 0.0 | 4.32 Comm | 0.024118 | 0.024118 | 0.024118 | 0.0 | 3.44 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.07222 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1550352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550352 -410.2001 -410.2001 -391.61531 31.984359 11.339944 -1218.1702 -410.2001 0 1550400 -410.20729 -410.20729 -0.24961845 -48.365192 46.122592 1.4937442 -410.20729 0 1550500 -410.20761 -410.20761 -1.805024 -7.2973099 0.74028765 1.1419501 -410.20761 0 1550600 -410.20761 -410.20761 0.20577613 3.9852464 1.2102721 -4.5781902 -410.20761 0 1550700 -410.20761 -410.20761 -0.20991804 -0.24679267 -0.36934749 -0.013613964 -410.20761 0 1550800 -410.20761 -410.20761 -0.0098337006 0.036026153 -0.04067607 -0.024851184 -410.20761 0 1550900 -410.20761 -410.20761 -0.0035475407 0.0027238192 -0.0029631232 -0.010403318 -410.20761 0 1550957 -410.20761 -410.20761 0.00020369785 0.00012494159 0.0005746395 -8.8487556e-05 -410.20761 0 Loop time of 0.532826 on 1 procs for 605 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 = -410.200099519 -410.207612848 -410.207612848 Force two-norm initial, final = 1.09739 5.36962e-07 Force max component initial, final = 1.04285 4.91768e-07 Final line search alpha, max atom move = 1 4.91768e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42481 | 0.42481 | 0.42481 | 0.0 | 79.73 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 6.53 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 3.56 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.05354 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 75 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 : 1550957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550957 -410.30542 -410.30542 -355.65197 -3.3739831 59.321055 -1122.903 -410.30542 0 1551000 -410.31182 -410.31182 2.7881828 -4.7728561 -13.481712 26.619116 -410.31182 0 1551100 -410.31211 -410.31211 2.7534132 2.5412228 0.61505849 5.1039583 -410.31211 0 1551200 -410.31211 -410.31211 0.2905152 0.39331357 0.27575198 0.20248005 -410.31211 0 1551300 -410.31211 -410.31211 0.28574667 -0.10280792 0.69089973 0.26914821 -410.31211 0 1551400 -410.31211 -410.31211 0.00025282407 0.0065249027 -0.0026027683 -0.0031636622 -410.31211 0 1551500 -410.31211 -410.31211 2.0939208e-05 0.00039501603 0.00076884937 -0.0011010478 -410.31211 0 1551600 -410.31211 -410.31211 5.9637184e-05 1.3115065e-05 0.00013943595 2.6360542e-05 -410.31211 0 1551700 -410.31211 -410.31211 2.2997256e-07 -4.4125387e-06 4.6314147e-06 4.7104163e-07 -410.31211 0 1551749 -410.31211 -410.31211 4.1014479e-10 -5.2194837e-09 2.7480631e-09 3.7018549e-09 -410.31211 0 Loop time of 1.3201 on 1 procs for 792 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 = -410.305418956 -410.312110452 -410.312110452 Force two-norm initial, final = 1.0154 1.19822e-11 Force max component initial, final = 0.960971 4.46466e-12 Final line search alpha, max atom move = 1 4.46466e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 85.35 Neigh | 0.055827 | 0.055827 | 0.055827 | 0.0 | 4.23 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 2.95 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.09768 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1551749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551749 -410.40021 -410.40021 -299.10476 -54.251029 119.20599 -962.26924 -410.40021 0 1551800 -410.40523 -410.40523 -6.4474675 2.1246371 -14.137071 -7.3299685 -410.40523 0 1551900 -410.40536 -410.40536 1.5270477 2.7127805 -0.25001255 2.1183751 -410.40536 0 1552000 -410.40536 -410.40536 1.1556617 2.4340487 0.65058002 0.38235638 -410.40536 0 1552100 -410.40536 -410.40536 -0.33639905 -0.83095837 -0.17197181 -0.0062669576 -410.40536 0 1552200 -410.40536 -410.40536 4.8878384e-05 -0.0021480206 -0.0053724249 0.0076670807 -410.40536 0 1552300 -410.40536 -410.40536 0.0060737129 0.012890427 0.0052446763 8.6035042e-05 -410.40536 0 1552400 -410.40536 -410.40536 0.0016588057 0.0031077542 0.00088905064 0.0009796121 -410.40536 0 1552500 -410.40536 -410.40536 1.1820196e-08 1.6321621e-06 5.3013025e-07 -2.1268318e-06 -410.40536 0 1552600 -410.40536 -410.40536 -1.2276601e-09 1.7828246e-09 -3.1466717e-10 -5.1511376e-09 -410.40536 0 1552601 -410.40536 -410.40536 1.2975695e-08 1.1719421e-08 1.5756065e-08 1.14516e-08 -410.40536 0 Loop time of 1.03573 on 1 procs for 852 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 = -410.400211708 -410.405359892 -410.405359892 Force two-norm initial, final = 0.878723 2.02721e-11 Force max component initial, final = 0.82326 1.34753e-11 Final line search alpha, max atom move = 1 1.34753e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82426 | 0.82426 | 0.82426 | 0.0 | 79.58 Neigh | 0.095163 | 0.095163 | 0.095163 | 0.0 | 9.19 Comm | 0.036532 | 0.036532 | 0.036532 | 0.0 | 3.53 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.10 Other | | 0.07859 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1552601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552601 -410.47648 -410.47648 -226.29644 -120.77142 182.84605 -740.96396 -410.47648 0 1552700 -410.47968 -410.47968 -3.5533421 2.1079548 -15.062951 2.2949698 -410.47968 0 1552800 -410.47968 -410.47968 -0.56415003 -3.0793849 2.4090492 -1.0221144 -410.47968 0 1552900 -410.47968 -410.47968 -0.31000997 1.3706847 -2.1683577 -0.1323569 -410.47968 0 1553000 -410.47968 -410.47968 -0.089506225 -0.05072989 -0.13809202 -0.079696764 -410.47968 0 1553100 -410.47968 -410.47968 0.012989106 0.028135419 0.0045889697 0.0062429288 -410.47968 0 1553200 -410.47968 -410.47968 -1.299154e-05 0.00013882332 -0.00028764685 0.00010984891 -410.47968 0 1553211 -410.47968 -410.47968 7.4126088e-06 0.00019300027 -0.00016692854 -3.8338964e-06 -410.47968 0 Loop time of 0.549199 on 1 procs for 610 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 = -410.476481074 -410.479684192 -410.479684192 Force two-norm initial, final = 0.698799 2.20856e-07 Force max component initial, final = 0.633772 1.65046e-07 Final line search alpha, max atom move = 1 1.65046e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44234 | 0.44234 | 0.44234 | 0.0 | 80.54 Neigh | 0.029945 | 0.029945 | 0.029945 | 0.0 | 5.45 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 3.52 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.13 Other | | 0.05679 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1553211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553211 -410.52789 -410.52789 -141.58021 -194.74904 243.2045 -473.19611 -410.52789 0 1553300 -410.52929 -410.52929 18.766557 20.018008 20.491607 15.790056 -410.52929 0 1553400 -410.5293 -410.5293 -0.15138524 1.8230363 2.2637708 -4.5409628 -410.5293 0 1553500 -410.5293 -410.5293 -0.0070944014 0.0053847305 0.0062923487 -0.032960283 -410.5293 0 1553600 -410.5293 -410.5293 0.002485459 -0.027912037 0.024757321 0.010611093 -410.5293 0 1553629 -410.5293 -410.5293 0.0059946078 0.0031890094 0.00051813243 0.014276682 -410.5293 0 Loop time of 0.381845 on 1 procs for 418 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 = -410.527890231 -410.529301414 -410.529301414 Force two-norm initial, final = 0.507563 1.29571e-05 Force max component initial, final = 0.40467 1.22108e-05 Final line search alpha, max atom move = 1 1.22108e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29909 | 0.29909 | 0.29909 | 0.0 | 78.33 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 8.00 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.61 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.11 Other | | 0.03793 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1553629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553629 -410.55158 -410.55158 -55.161871 -265.98932 292.01415 -191.51044 -410.55158 0 1553700 -410.55191 -410.55191 -2.7445841 0.93441646 -4.1217498 -5.0464188 -410.55191 0 1553800 -410.55191 -410.55191 -0.50398335 -0.60021778 -0.51942716 -0.39230512 -410.55191 0 1553900 -410.55191 -410.55191 -0.41374326 -0.9791985 -0.073385251 -0.18864604 -410.55191 0 1554000 -410.55191 -410.55191 -0.043838743 -0.0096949354 -0.13738029 0.015558995 -410.55191 0 1554056 -410.55191 -410.55191 0.011729195 0.018928268 0.020390493 -0.0041311742 -410.55191 0 Loop time of 0.503105 on 1 procs for 427 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 = -410.551579054 -410.551907888 -410.551907888 Force two-norm initial, final = 0.381698 3.785e-05 Force max component initial, final = 0.249699 1.74305e-05 Final line search alpha, max atom move = 1 1.74305e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39633 | 0.39633 | 0.39633 | 0.0 | 78.78 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 3.86 Comm | 0.012193 | 0.012193 | 0.012193 | 0.0 | 2.42 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.0746 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1554056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554056 -410.54914 -410.54914 19.14593 -325.05038 322.4929 59.995277 -410.54914 0 1554100 -410.54924 -410.54924 5.6984816 2.8032613 4.569024 9.7231593 -410.54924 0 1554200 -410.54924 -410.54924 2.5491689 1.1714965 2.5298543 3.9461558 -410.54924 0 1554300 -410.54925 -410.54925 1.1123083 1.5056238 0.75399083 1.0773103 -410.54925 0 1554400 -410.54925 -410.54925 0.80413114 0.28669134 0.98927656 1.1364255 -410.54925 0 1554500 -410.54925 -410.54925 -0.014577041 -0.020168617 -0.027399082 0.003836577 -410.54925 0 1554600 -410.54925 -410.54925 0.00032800302 0.027405336 -0.01375392 -0.012667406 -410.54925 0 1554700 -410.54925 -410.54925 0.0077505483 0.0089919916 0.0065706192 0.0076890342 -410.54925 0 1554723 -410.54925 -410.54925 -0.00011058389 -0.00040142919 0.00062491214 -0.00055523463 -410.54925 0 Loop time of 0.573206 on 1 procs for 667 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 = -410.549135569 -410.549245633 -410.549245633 Force two-norm initial, final = 0.395593 1.09739e-06 Force max component initial, final = 0.277937 5.342e-07 Final line search alpha, max atom move = 1 5.342e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48678 | 0.48678 | 0.48678 | 0.0 | 84.92 Neigh | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 0.52 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 3.37 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.13 Other | | 0.06319 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1554723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554723 -410.5258 -410.5258 72.588282 -363.06066 332.26611 248.5594 -410.5258 0 1554800 -410.52623 -410.52623 -2.3477799 10.658203 -6.427791 -11.273752 -410.52623 0 1554900 -410.52623 -410.52623 -0.17049728 -0.24371131 -0.60438762 0.33660709 -410.52623 0 1555000 -410.52623 -410.52623 -0.16079193 -0.19610855 -0.086264389 -0.20000285 -410.52623 0 1555100 -410.52623 -410.52623 0.27318107 0.13354152 0.14746105 0.53854063 -410.52623 0 1555200 -410.52623 -410.52623 -0.0014828007 -0.0043517237 0.0017611701 -0.0018578486 -410.52623 0 1555300 -410.52623 -410.52623 0.00045616788 0.0025939128 -0.0018763702 0.00065096107 -410.52623 0 1555400 -410.52623 -410.52623 -0.00012206705 -0.0011641465 0.0010163992 -0.00021845383 -410.52623 0 1555500 -410.52623 -410.52623 4.5905298e-07 -3.8605788e-07 1.777377e-07 1.5854791e-06 -410.52623 0 1555600 -410.52623 -410.52623 5.288408e-10 -1.0105926e-09 5.1953741e-10 2.0775775e-09 -410.52623 0 1555601 -410.52623 -410.52623 -2.8413672e-09 7.3415808e-09 -7.6601682e-09 -8.2055141e-09 -410.52623 0 Loop time of 0.874127 on 1 procs for 878 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525803048 -410.526234822 -410.526234822 Force two-norm initial, final = 0.477783 1.23665e-11 Force max component initial, final = 0.310442 7.01577e-12 Final line search alpha, max atom move = 1 7.01577e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74776 | 0.74776 | 0.74776 | 0.0 | 85.54 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 1.73 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 3.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.11 Other | | 0.07698 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1555601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555601 -410.5558 -410.5558 -80.436894 -8.5756549 50.443909 -283.17894 -410.5558 0 1555700 -410.55629 -410.55629 -3.7913967 7.8957636 -15.346839 -3.9231145 -410.55629 0 1555800 -410.5563 -410.5563 -0.39932212 -0.5493712 -0.095065831 -0.55352932 -410.5563 0 1555900 -410.5563 -410.5563 -0.032963528 -0.026092803 -0.036110816 -0.036686966 -410.5563 0 1556000 -410.5563 -410.5563 1.0779168e-06 -0.00012169165 -6.9644262e-05 0.00019456966 -410.5563 0 1556100 -410.5563 -410.5563 3.7962981e-09 8.2447644e-09 -2.3152673e-08 2.6296803e-08 -410.5563 0 1556158 -410.5563 -410.5563 5.403048e-08 4.2768941e-08 7.3126934e-08 4.6195564e-08 -410.5563 0 Loop time of 0.640477 on 1 procs for 557 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 = -410.555795942 -410.556295808 -410.556295808 Force two-norm initial, final = 0.262695 8.26568e-11 Force max component initial, final = 0.24215 6.25231e-11 Final line search alpha, max atom move = 1 6.25231e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51433 | 0.51433 | 0.51433 | 0.0 | 80.30 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 4.53 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.10 Other | | 0.07895 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1556158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556158 -410.52253 -410.52253 89.160363 -383.57696 338.42268 312.63537 -410.52253 0 1556200 -410.52319 -410.52319 -12.219111 -7.9298187 -15.020903 -13.706613 -410.52319 0 1556300 -410.52321 -410.52321 0.069498285 -0.1122096 -0.27217177 0.59287622 -410.52321 0 1556400 -410.52321 -410.52321 -0.064184198 -0.050377124 -0.049631455 -0.092544015 -410.52321 0 1556500 -410.52321 -410.52321 -0.075923819 -0.16976171 -0.0088394364 -0.04917031 -410.52321 0 1556600 -410.52321 -410.52321 -2.4573624e-05 -0.00010121854 -0.00026037768 0.00028787534 -410.52321 0 1556700 -410.52321 -410.52321 -5.2755854e-08 -1.9548728e-07 2.8473261e-07 -2.475129e-07 -410.52321 0 1556735 -410.52321 -410.52321 1.0268322e-08 -2.6101989e-09 3.5870963e-08 -2.4557988e-09 -410.52321 0 Loop time of 0.486093 on 1 procs for 577 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 = -410.522530475 -410.523206977 -410.523206977 Force two-norm initial, final = 0.522903 3.15731e-11 Force max component initial, final = 0.327982 3.06664e-11 Final line search alpha, max atom move = 1 3.06664e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40544 | 0.40544 | 0.40544 | 0.0 | 83.41 Neigh | 0.012344 | 0.012344 | 0.012344 | 0.0 | 2.54 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 3.40 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.13 Other | | 0.05105 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1556735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556735 -410.48102 -410.48102 113.04751 -354.04683 309.56908 383.62026 -410.48102 0 1556800 -410.48195 -410.48195 17.050724 -3.8466337 55.658981 -0.66017415 -410.48195 0 1556900 -410.48196 -410.48196 0.47957032 0.18756832 -0.12473653 1.3758792 -410.48196 0 1557000 -410.48196 -410.48196 0.62642252 -0.0099832717 0.091059334 1.7981915 -410.48196 0 1557100 -410.48196 -410.48196 0.02100617 -0.066739917 -0.094372887 0.22413131 -410.48196 0 1557200 -410.48196 -410.48196 0.012882373 0.016453215 0.013054989 0.0091389146 -410.48196 0 1557300 -410.48196 -410.48196 0.0024929083 0.0012806594 0.0044453422 0.0017527234 -410.48196 0 1557400 -410.48196 -410.48196 0.00047121951 -0.0011756494 0.001249803 0.0013395049 -410.48196 0 1557500 -410.48196 -410.48196 -1.3200584e-07 8.4786938e-06 8.9058125e-06 -1.7780524e-05 -410.48196 0 1557600 -410.48196 -410.48196 -1.9011591e-08 8.780177e-09 -2.7797184e-08 -3.8017765e-08 -410.48196 0 1557694 -410.48196 -410.48196 -8.1450026e-10 1.7931777e-12 -1.4295846e-09 -1.0157094e-09 -410.48196 0 Loop time of 0.923 on 1 procs for 959 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 = -410.481020968 -410.481958312 -410.481958312 Force two-norm initial, final = 0.534067 2.7279e-12 Force max component initial, final = 0.328039 1.22232e-12 Final line search alpha, max atom move = 1 1.22232e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74072 | 0.74072 | 0.74072 | 0.0 | 80.25 Neigh | 0.028228 | 0.028228 | 0.028228 | 0.0 | 3.06 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 6.24 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.11 Other | | 0.09527 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1557694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557694 -410.43778 -410.43778 136.84825 -270.9825 268.21587 413.31137 -410.43778 0 1557700 -410.43854 -410.43854 28.371613 -6.9610717 96.317447 -4.2415375 -410.43854 0 1557800 -410.43878 -410.43878 -0.5925156 -0.45014982 -0.78379336 -0.54360361 -410.43878 0 1557900 -410.43878 -410.43878 -0.74331067 0.15208541 0.16189928 -2.5439167 -410.43878 0 1558000 -410.43878 -410.43878 -0.037224971 -0.016206983 -0.088267766 -0.0072001628 -410.43878 0 1558100 -410.43878 -410.43878 0.058209773 0.06412186 0.064651274 0.045856185 -410.43878 0 1558119 -410.43878 -410.43878 -0.01797991 0.01382098 -0.050701484 -0.017059226 -410.43878 0 Loop time of 0.661657 on 1 procs for 425 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 = -410.437782261 -410.438780686 -410.438780686 Force two-norm initial, final = 0.498552 4.75143e-05 Force max component initial, final = 0.353457 4.33575e-05 Final line search alpha, max atom move = 1 4.33575e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55764 | 0.55764 | 0.55764 | 0.0 | 84.28 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 1.77 Comm | 0.024165 | 0.024165 | 0.024165 | 0.0 | 3.65 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.07 Other | | 0.06761 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1558119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558119 -410.39782 -410.39782 162.38423 -140.04115 219.61608 407.57777 -410.39782 0 1558200 -410.3987 -410.3987 1.334411 1.3109832 -1.3625962 4.0548462 -410.3987 0 1558300 -410.3987 -410.3987 0.75644646 1.5215928 0.73781467 0.0099319602 -410.3987 0 1558400 -410.3987 -410.3987 0.63681831 1.0666262 0.90643223 -0.062603481 -410.3987 0 1558500 -410.3987 -410.3987 -0.0089940904 -0.18223071 -0.10201163 0.25726008 -410.3987 0 1558600 -410.3987 -410.3987 0.0034583597 -0.0040821199 -0.00015401573 0.014611215 -410.3987 0 1558700 -410.3987 -410.3987 3.3414921e-05 0.00078744465 -0.0001442089 -0.00054299099 -410.3987 0 1558718 -410.3987 -410.3987 1.7282971e-05 -0.00010170468 0.00021964854 -6.6094947e-05 -410.3987 0 Loop time of 0.588602 on 1 procs for 599 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 = -410.397817712 -410.398702502 -410.398702502 Force two-norm initial, final = 0.431743 2.22237e-07 Force max component initial, final = 0.348588 1.87867e-07 Final line search alpha, max atom move = 1 1.87867e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5024 | 0.5024 | 0.5024 | 0.0 | 85.35 Neigh | 0.021784 | 0.021784 | 0.021784 | 0.0 | 3.70 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 2.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.04749 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1558718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558718 -410.36477 -410.36477 175.45606 -4.740655 166.2767 364.83213 -410.36477 0 1558800 -410.36542 -410.36542 -2.382311 -1.7841737 -3.3125208 -2.0502386 -410.36542 0 1558900 -410.36542 -410.36542 0.85782868 1.8901851 0.97054737 -0.28724643 -410.36542 0 1559000 -410.36542 -410.36542 0.53107721 -0.21794738 0.54422277 1.2669562 -410.36542 0 1559100 -410.36542 -410.36542 0.0052916623 0.038364967 0.060171864 -0.082661843 -410.36542 0 1559200 -410.36542 -410.36542 0.00090236987 0.00090456147 0.0010097843 0.00079276378 -410.36542 0 1559300 -410.36542 -410.36542 7.3575461e-07 -3.7877096e-07 1.1711246e-05 -9.1252109e-06 -410.36542 0 1559400 -410.36542 -410.36542 3.2522751e-08 3.6586763e-08 2.5273088e-08 3.5708402e-08 -410.36542 0 1559470 -410.36542 -410.36542 -8.2540394e-09 -8.4011325e-09 -9.1650746e-09 -7.1959111e-09 -410.36542 0 Loop time of 0.681143 on 1 procs for 752 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 = -410.364774834 -410.365423144 -410.365423144 Force two-norm initial, final = 0.358418 1.4896e-11 Force max component initial, final = 0.312067 7.84045e-12 Final line search alpha, max atom move = 1 7.84045e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 80.01 Neigh | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.59 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 3.11 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.09637 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1559470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559470 -410.34131 -410.34131 154.45471 74.676124 107.14475 281.54326 -410.34131 0 1559500 -410.34164 -410.34164 -10.956474 -9.6786827 -14.602053 -8.5886875 -410.34164 0 1559600 -410.34166 -410.34166 0.42771548 0.44933059 0.4754412 0.35837465 -410.34166 0 1559700 -410.34166 -410.34166 0.020755621 0.071513391 0.037133669 -0.046380197 -410.34166 0 1559800 -410.34166 -410.34166 6.5130599e-05 -9.9716124e-05 0.0002671934 2.7914523e-05 -410.34166 0 1559863 -410.34166 -410.34166 1.8412882e-06 2.2930177e-05 -1.9816543e-05 2.4102312e-06 -410.34166 0 Loop time of 0.343364 on 1 procs for 393 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 = -410.341309663 -410.341659579 -410.341659579 Force two-norm initial, final = 0.275586 2.64185e-08 Force max component initial, final = 0.240856 1.96181e-08 Final line search alpha, max atom move = 1 1.96181e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2834 | 0.2834 | 0.2834 | 0.0 | 82.53 Neigh | 0.012931 | 0.012931 | 0.012931 | 0.0 | 3.77 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 3.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.13 Other | | 0.0349 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1559863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559863 -410.32924 -410.32924 89.996773 66.543142 41.055692 162.39149 -410.32924 0 1559900 -410.32933 -410.32933 -7.8216262 -5.2541116 -8.0800628 -10.130704 -410.32933 0 1560000 -410.32934 -410.32934 0.30302202 0.86080709 0.051957911 -0.0036989427 -410.32934 0 1560100 -410.32934 -410.32934 0.15169392 0.21492006 -0.0015685777 0.24173027 -410.32934 0 1560200 -410.32934 -410.32934 0.021916542 0.0044532204 0.049301808 0.011994599 -410.32934 0 1560300 -410.32934 -410.32934 4.6196115e-05 2.1986786e-05 5.1407028e-05 6.519453e-05 -410.32934 0 1560400 -410.32934 -410.32934 3.1422855e-09 -3.1756091e-07 3.155099e-07 1.147786e-08 -410.32934 0 1560434 -410.32934 -410.32934 3.1772881e-08 1.5462131e-08 4.1195204e-08 3.8661308e-08 -410.32934 0 Loop time of 0.598574 on 1 procs for 571 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 = -410.329242138 -410.329337215 -410.329337215 Force two-norm initial, final = 0.158171 5.3392e-11 Force max component initial, final = 0.138939 3.52493e-11 Final line search alpha, max atom move = 1 3.52493e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50272 | 0.50272 | 0.50272 | 0.0 | 83.99 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 1.80 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 2.51 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.06938 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1560434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560434 -410.32913 -410.32913 -1.2762951 2.5352903 -28.612706 22.248531 -410.32913 0 1560500 -410.32915 -410.32915 0.29292915 0.51262944 0.31436743 0.051790589 -410.32915 0 1560600 -410.32915 -410.32915 0.10175299 -0.25990426 -0.041663787 0.60682703 -410.32915 0 1560700 -410.32915 -410.32915 0.047270713 0.12652256 -0.060798602 0.076088179 -410.32915 0 1560800 -410.32915 -410.32915 -0.013289953 -0.012137561 -0.01221897 -0.015513326 -410.32915 0 1560900 -410.32915 -410.32915 8.506165e-05 -0.00038362294 0.00041692344 0.00022188446 -410.32915 0 1560944 -410.32915 -410.32915 1.9168136e-06 3.2157621e-05 1.356201e-05 -3.996919e-05 -410.32915 0 Loop time of 0.75954 on 1 procs for 510 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 = -410.329132941 -410.32914837 -410.32914837 Force two-norm initial, final = 0.0360393 5.6187e-08 Force max component initial, final = 0.0244822 3.41987e-08 Final line search alpha, max atom move = 1 3.41987e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62303 | 0.62303 | 0.62303 | 0.0 | 82.03 Neigh | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.84 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 7.84 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.07 Other | | 0.05471 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 12 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 : 1560944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560944 -410.34006 -410.34006 -84.870583 -40.185306 -94.340569 -120.08587 -410.34006 0 1561000 -410.34022 -410.34022 0.47796887 0.11944063 0.19216216 1.1223038 -410.34022 0 1561100 -410.34022 -410.34022 -0.014232092 0.073709353 0.027492359 -0.14389799 -410.34022 0 1561200 -410.34022 -410.34022 -0.0017576358 0.014698017 -0.097494436 0.077523512 -410.34022 0 1561300 -410.34022 -410.34022 -0.0019328573 -0.0017708588 -0.0028131569 -0.0012145563 -410.34022 0 1561400 -410.34022 -410.34022 1.7753815e-06 -3.5856415e-06 -6.3941627e-06 1.5305949e-05 -410.34022 0 1561454 -410.34022 -410.34022 8.8823494e-09 -3.6524852e-08 -1.3992454e-08 7.7164355e-08 -410.34022 0 Loop time of 0.45825 on 1 procs for 510 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 = -410.340062284 -410.340218593 -410.340218593 Force two-norm initial, final = 0.1461 1.63309e-10 Force max component initial, final = 0.10275 6.6023e-11 Final line search alpha, max atom move = 1 6.6023e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38455 | 0.38455 | 0.38455 | 0.0 | 83.92 Neigh | 0.0063882 | 0.0063882 | 0.0063882 | 0.0 | 1.39 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.05322 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1561454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561454 -410.36032 -410.36032 -138.18408 -9.6371033 -152.29714 -252.61799 -410.36032 0 1561500 -410.36075 -410.36075 0.70938866 -3.2059296 1.5472441 3.7868515 -410.36075 0 1561600 -410.36077 -410.36077 0.78208043 -1.5924795 2.26368 1.6750408 -410.36077 0 1561700 -410.36077 -410.36077 -0.0068339418 -0.0042431042 -0.0016488945 -0.014609827 -410.36077 0 1561749 -410.36077 -410.36077 0.043952058 0.064688558 -0.0035565635 0.070724179 -410.36077 0 Loop time of 0.257684 on 1 procs for 295 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 = -410.360317001 -410.360767617 -410.360767617 Force two-norm initial, final = 0.2676 8.26624e-05 Force max component initial, final = 0.216136 6.05099e-05 Final line search alpha, max atom move = 1 6.05099e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20913 | 0.20913 | 0.20913 | 0.0 | 81.16 Neigh | 0.014408 | 0.014408 | 0.014408 | 0.0 | 5.59 Comm | 0.008647 | 0.008647 | 0.008647 | 0.0 | 3.36 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.12 Other | | 0.02512 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1561749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561749 -410.38812 -410.38812 -165.14608 79.064933 -204.66762 -369.83555 -410.38812 0 1561800 -410.38891 -410.38891 -48.723147 -17.189756 -68.503394 -60.476292 -410.38891 0 1561900 -410.38893 -410.38893 -0.84875516 -0.62703065 -0.51693105 -1.4023038 -410.38893 0 1562000 -410.38893 -410.38893 0.10362119 0.15286229 0.099440169 0.058561117 -410.38893 0 1562100 -410.38893 -410.38893 -0.010837808 -0.02086565 -0.014294938 0.0026471643 -410.38893 0 1562149 -410.38893 -410.38893 -3.3797762e-05 -0.0015774014 -0.0037311076 0.0052071158 -410.38893 0 Loop time of 0.323173 on 1 procs for 400 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 = -410.388118751 -410.388932203 -410.388932203 Force two-norm initial, final = 0.3848 5.66745e-06 Force max component initial, final = 0.31639 4.45479e-06 Final line search alpha, max atom move = 1 4.45479e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25894 | 0.25894 | 0.25894 | 0.0 | 80.12 Neigh | 0.022793 | 0.022793 | 0.022793 | 0.0 | 7.05 Comm | 0.011164 | 0.011164 | 0.011164 | 0.0 | 3.45 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.12 Other | | 0.0298 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1562149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562149 -410.42141 -410.42141 -177.34976 179.0113 -253.84905 -457.21151 -410.42141 0 1562200 -410.42251 -410.42251 -58.312547 -26.805679 -62.475153 -85.65681 -410.42251 0 1562300 -410.42255 -410.42255 -0.87203647 -2.1664132 -1.1182452 0.66854905 -410.42255 0 1562400 -410.42255 -410.42255 -0.91120375 -1.8598235 -0.46341226 -0.41037549 -410.42255 0 1562500 -410.42255 -410.42255 -0.35558888 -0.2821562 -0.42829621 -0.35631423 -410.42255 0 1562600 -410.42255 -410.42255 -0.013822327 -0.045558912 0.021121881 -0.017029951 -410.42255 0 1562700 -410.42255 -410.42255 -0.0026847751 -0.0079540139 -0.0020110917 0.0019107803 -410.42255 0 1562800 -410.42255 -410.42255 5.3209701e-05 -2.1754659e-06 9.4940595e-05 6.6863974e-05 -410.42255 0 1562870 -410.42255 -410.42255 -5.0721013e-06 -2.141061e-06 -1.0931058e-06 -1.1982137e-05 -410.42255 0 Loop time of 0.724509 on 1 procs for 721 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 = -410.421408877 -410.42254752 -410.42254752 Force two-norm initial, final = 0.489701 1.05015e-08 Force max component initial, final = 0.391086 1.025e-08 Final line search alpha, max atom move = 1 1.025e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 83.50 Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 3.79 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.80 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.07092 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 64 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 : 1562870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562870 -410.45687 -410.45687 -175.38091 258.49204 -298.31548 -486.31928 -410.45687 0 1562900 -410.45805 -410.45805 -129.30803 -97.896828 -122.26633 -167.76093 -410.45805 0 1563000 -410.45812 -410.45812 -0.47702998 -4.3885427 4.6554684 -1.6980156 -410.45812 0 1563100 -410.45812 -410.45812 2.2985282 3.7956223 1.2829568 1.8170057 -410.45812 0 1563200 -410.45812 -410.45812 -0.29526347 0.71906612 -1.822408 0.21755143 -410.45812 0 1563300 -410.45812 -410.45812 -0.0033656879 0.02197119 -0.072685585 0.040617331 -410.45812 0 1563400 -410.45812 -410.45812 0.0013113017 0.0018862313 -0.0037544646 0.0058021385 -410.45812 0 1563500 -410.45812 -410.45812 -0.00011053725 -0.00085383288 0.00013436728 0.00038785384 -410.45812 0 1563600 -410.45812 -410.45812 -5.1562717e-06 3.5667903e-05 -4.8352815e-05 -2.7839028e-06 -410.45812 0 1563700 -410.45812 -410.45812 -9.0559659e-08 -3.1203084e-08 -1.5155379e-07 -8.8922101e-08 -410.45812 0 1563727 -410.45812 -410.45812 1.1250918e-08 4.3228947e-09 7.3391647e-09 2.2090696e-08 -410.45812 0 Loop time of 0.758907 on 1 procs for 857 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 = -410.456871148 -410.458121629 -410.458121629 Force two-norm initial, final = 0.551079 2.04781e-11 Force max component initial, final = 0.41592 1.8895e-11 Final line search alpha, max atom move = 1 1.8895e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64673 | 0.64673 | 0.64673 | 0.0 | 85.22 Neigh | 0.017575 | 0.017575 | 0.017575 | 0.0 | 2.32 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 3.02 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.11 Other | | 0.07065 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1563727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563727 -410.48909 -410.48909 -149.08612 314.09504 -332.74729 -428.6061 -410.48909 0 1563800 -410.49009 -410.49009 43.304196 40.247054 55.780258 33.885276 -410.49009 0 1563900 -410.49009 -410.49009 0.14981994 0.37014443 0.065580045 0.013735345 -410.49009 0 1564000 -410.49009 -410.49009 0.2004953 0.18017195 0.045490759 0.37582319 -410.49009 0 1564100 -410.49009 -410.49009 0.0015530849 -0.022518913 0.021263765 0.0059144027 -410.49009 0 1564200 -410.49009 -410.49009 -0.00045606675 -0.00079489591 -0.00023107217 -0.00034223218 -410.49009 0 1564300 -410.49009 -410.49009 4.6828897e-07 2.525941e-06 -1.8452333e-06 7.2415915e-07 -410.49009 0 1564400 -410.49009 -410.49009 -2.5653651e-08 -1.1646701e-07 -4.1465829e-08 8.0971892e-08 -410.49009 0 1564435 -410.49009 -410.49009 9.2918539e-09 1.530326e-08 5.9182709e-09 6.6540304e-09 -410.49009 0 Loop time of 0.785457 on 1 procs for 708 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 = -410.489093845 -410.490094645 -410.490094645 Force two-norm initial, final = 0.547876 1.52352e-11 Force max component initial, final = 0.366505 1.30802e-11 Final line search alpha, max atom move = 1 1.30802e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64921 | 0.64921 | 0.64921 | 0.0 | 82.65 Neigh | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.24 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 2.58 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.09742 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1564435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564435 -410.51072 -410.51072 -90.291272 350.82113 -351.08102 -270.61393 -410.51072 0 1564500 -410.51119 -410.51119 6.8742474 11.475039 -1.1597579 10.307461 -410.51119 0 1564600 -410.51121 -410.51121 -0.12185142 -0.2935831 0.17837732 -0.25034847 -410.51121 0 1564700 -410.51121 -410.51121 -0.20718388 -0.69591374 0.19193746 -0.11757535 -410.51121 0 1564800 -410.51121 -410.51121 -0.089935832 -0.076887362 -0.14385604 -0.049064094 -410.51121 0 1564900 -410.51121 -410.51121 -0.028080979 -0.096256485 -0.024197724 0.036211272 -410.51121 0 1565000 -410.51121 -410.51121 -0.01522735 -0.015808138 0.029523137 -0.059397048 -410.51121 0 1565100 -410.51121 -410.51121 -0.0043398134 -0.0054255048 0.00078940134 -0.0083833367 -410.51121 0 1565200 -410.51121 -410.51121 4.2937691e-08 -6.9003379e-07 1.8729811e-06 -1.0541342e-06 -410.51121 0 1565300 -410.51121 -410.51121 -4.6365823e-09 -5.4957744e-08 -2.3359739e-09 4.3383971e-08 -410.51121 0 1565320 -410.51121 -410.51121 -1.6302028e-08 -5.3683279e-09 -3.1242186e-08 -1.2295569e-08 -410.51121 0 Loop time of 0.778477 on 1 procs for 885 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51072352 -410.511207263 -410.511207263 Force two-norm initial, final = 0.48895 3.0695e-11 Force max component initial, final = 0.300174 2.67168e-11 Final line search alpha, max atom move = 1 2.67168e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65767 | 0.65767 | 0.65767 | 0.0 | 84.48 Neigh | 0.024361 | 0.024361 | 0.024361 | 0.0 | 3.13 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 3.11 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.07116 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1565320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565320 -410.51387 -410.51387 -1.6938339 362.71053 -348.75594 -19.036087 -410.51387 0 1565400 -410.514 -410.514 2.2440145 -2.1054792 2.6441256 6.1933971 -410.514 0 1565500 -410.51401 -410.51401 -1.4005957 -4.8691855 -1.3097738 1.9771722 -410.51401 0 1565600 -410.51401 -410.51401 0.15451598 -1.1891316 0.81663698 0.83604256 -410.51401 0 1565700 -410.51401 -410.51401 0.044622221 -0.061934257 0.091520071 0.10428085 -410.51401 0 1565800 -410.51401 -410.51401 -0.0030237605 -0.0015174876 -0.0063441429 -0.0012096511 -410.51401 0 1565900 -410.51401 -410.51401 -0.00040200977 -0.00036792858 -0.0004820036 -0.00035609712 -410.51401 0 1566000 -410.51401 -410.51401 -1.7172016e-06 -2.6333113e-05 0.0001537699 -0.00013258839 -410.51401 0 1566100 -410.51401 -410.51401 1.168006e-07 4.3447573e-07 -2.3565507e-08 -6.050841e-08 -410.51401 0 1566150 -410.51401 -410.51401 5.7955417e-09 3.2183731e-09 1.0214538e-08 3.9537137e-09 -410.51401 0 Loop time of 0.743237 on 1 procs for 830 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 = -410.513873338 -410.514006857 -410.514006857 Force two-norm initial, final = 0.431137 1.3261e-11 Force max component initial, final = 0.310093 8.7353e-12 Final line search alpha, max atom move = 1 8.7353e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62313 | 0.62313 | 0.62313 | 0.0 | 83.84 Neigh | 0.0073164 | 0.0073164 | 0.0073164 | 0.0 | 0.98 Comm | 0.02244 | 0.02244 | 0.02244 | 0.0 | 3.02 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.12 Other | | 0.08932 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1566150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566150 -410.4925 -410.4925 106.49628 342.90867 -323.8933 300.47347 -410.4925 0 1566200 -410.49303 -410.49303 4.8908826 -4.7773601 6.6750892 12.774919 -410.49303 0 1566300 -410.49304 -410.49304 3.6154642 3.4155377 -0.59553843 8.0263933 -410.49304 0 1566400 -410.49304 -410.49304 3.7227451 1.5219589 2.1731737 7.4731028 -410.49304 0 1566500 -410.49304 -410.49304 0.88175397 0.68675738 2.1776519 -0.21914734 -410.49304 0 1566600 -410.49304 -410.49304 0.071868385 0.071821393 0.082317165 0.061466596 -410.49304 0 1566700 -410.49304 -410.49304 0.0020025672 0.00058973195 0.0015561534 0.0038618163 -410.49304 0 1566800 -410.49304 -410.49304 1.710637e-06 2.2385326e-05 -1.2947865e-05 -4.30555e-06 -410.49304 0 1566900 -410.49304 -410.49304 8.5733454e-08 2.776645e-07 -4.4794631e-08 2.4330495e-08 -410.49304 0 1566993 -410.49304 -410.49304 -1.6441326e-08 -1.3668289e-08 -1.5792742e-08 -1.9862946e-08 -410.49304 0 Loop time of 0.795497 on 1 procs for 843 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 = -410.492495453 -410.493042126 -410.493042126 Force two-norm initial, final = 0.48516 2.74212e-11 Force max component initial, final = 0.293162 1.69802e-11 Final line search alpha, max atom move = 1 1.69802e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68182 | 0.68182 | 0.68182 | 0.0 | 85.71 Neigh | 0.01862 | 0.01862 | 0.01862 | 0.0 | 2.34 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.11 Other | | 0.07086 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1566993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566993 -410.44476 -410.44476 217.52092 290.69156 -278.62083 640.49204 -410.44476 0 1567000 -410.44613 -410.44613 -17.219883 -43.332476 -60.099013 51.771841 -410.44613 0 1567100 -410.44679 -410.44679 -1.9910749 -2.8952385 -3.4833998 0.40541373 -410.44679 0 1567200 -410.44679 -410.44679 -3.6231503 -6.4589728 -3.8032339 -0.60724438 -410.44679 0 1567300 -410.4468 -410.4468 -2.2907589 0.63274147 -3.7895082 -3.7155099 -410.4468 0 1567400 -410.4468 -410.4468 0.07191198 0.079415695 0.035311139 0.10100911 -410.4468 0 1567500 -410.4468 -410.4468 0.055896861 0.096850769 0.12392993 -0.053090116 -410.4468 0 1567600 -410.4468 -410.4468 -0.10513991 -0.084143737 -0.094618805 -0.13665718 -410.4468 0 1567700 -410.4468 -410.4468 -0.0010491257 0.0061504962 0.0069967023 -0.016294575 -410.4468 0 1567800 -410.4468 -410.4468 -3.3594713e-06 3.1242277e-06 -1.1417992e-05 -1.7846498e-06 -410.4468 0 1567853 -410.4468 -410.4468 1.3321113e-07 1.0131983e-07 1.7836648e-07 1.1994707e-07 -410.4468 0 Loop time of 0.977451 on 1 procs for 860 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 = -410.444761953 -410.446796856 -410.446796856 Force two-norm initial, final = 0.669694 2.03647e-10 Force max component initial, final = 0.547623 1.52572e-10 Final line search alpha, max atom move = 1 1.52572e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81333 | 0.81333 | 0.81333 | 0.0 | 83.21 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 3.34 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 2.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.1061 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 72 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 : 1567853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567853 -410.37379 -410.37379 310.09001 211.49979 -218.91193 937.68218 -410.37379 0 1567900 -410.37782 -410.37782 -106.18405 -157.42222 35.52364 -196.65357 -410.37782 0 1568000 -410.378 -410.378 -0.18609434 -0.1690604 -0.066658868 -0.32256374 -410.378 0 1568100 -410.378 -410.378 -0.40117173 -1.1852101 -0.57550357 0.55719853 -410.378 0 1568200 -410.378 -410.378 -0.69814914 -0.66468496 -0.5310792 -0.89868325 -410.378 0 1568300 -410.378 -410.378 0.0020163593 0.0078955274 -0.0081986687 0.0063522192 -410.378 0 1568340 -410.378 -410.378 0.0049204252 0.012389694 0.016309043 -0.013937462 -410.378 0 Loop time of 0.73358 on 1 procs for 487 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 = -410.373794536 -410.377997349 -410.377997349 Force two-norm initial, final = 0.881873 2.13112e-05 Force max component initial, final = 0.801865 1.39531e-05 Final line search alpha, max atom move = 1 1.39531e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56664 | 0.56664 | 0.56664 | 0.0 | 77.24 Neigh | 0.039367 | 0.039367 | 0.039367 | 0.0 | 5.37 Comm | 0.030455 | 0.030455 | 0.030455 | 0.0 | 4.15 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.09651 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1568340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568340 -410.28584 -410.28584 368.00061 115.49468 -154.46194 1142.9691 -410.28584 0 1568400 -410.29194 -410.29194 -23.555387 -42.032412 -20.795147 -7.8386036 -410.29194 0 1568500 -410.29203 -410.29203 0.62141146 -0.72619362 -0.70343719 3.2938652 -410.29203 0 1568600 -410.29203 -410.29203 0.008403585 -0.0078469924 -0.0065180378 0.039575785 -410.29203 0 1568700 -410.29203 -410.29203 0.022449766 0.022393615 0.022197515 0.022758166 -410.29203 0 1568800 -410.29203 -410.29203 -7.267797e-06 -4.9422188e-06 -6.6894444e-06 -1.0171728e-05 -410.29203 0 1568863 -410.29203 -410.29203 1.2193154e-10 8.2106332e-12 -1.1203472e-09 1.4779312e-09 -410.29203 0 Loop time of 0.426628 on 1 procs for 523 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 = -410.285840806 -410.292026994 -410.292026994 Force two-norm initial, final = 1.04321 2.93331e-12 Force max component initial, final = 0.977663 1.26387e-12 Final line search alpha, max atom move = 1 1.26387e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34522 | 0.34522 | 0.34522 | 0.0 | 80.92 Neigh | 0.026124 | 0.026124 | 0.026124 | 0.0 | 6.12 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 3.37 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.04026 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1568863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568863 -410.18763 -410.18763 396.44211 23.150725 -92.536423 1258.712 -410.18763 0 1568900 -410.19479 -410.19479 -47.812938 -82.359975 15.934102 -77.01294 -410.19479 0 1569000 -410.19509 -410.19509 2.9443364 5.2505241 3.60413 -0.021645028 -410.19509 0 1569100 -410.1951 -410.1951 3.9296172 -0.94946802 3.1394052 9.5989143 -410.1951 0 1569200 -410.1951 -410.1951 0.83202991 -0.20086085 1.8747829 0.82216772 -410.1951 0 1569300 -410.1951 -410.1951 0.50511553 0.37814846 0.39211633 0.74508181 -410.1951 0 1569400 -410.1951 -410.1951 0.036399983 -0.024559362 0.26453032 -0.13077101 -410.1951 0 1569500 -410.1951 -410.1951 0.0030882326 0.017503922 0.0071985227 -0.015437747 -410.1951 0 1569600 -410.1951 -410.1951 -0.0026116469 -0.0016459381 0.0043471112 -0.010536114 -410.1951 0 1569700 -410.1951 -410.1951 3.037702e-07 7.4455085e-09 3.8985287e-07 5.1401223e-07 -410.1951 0 1569800 -410.1951 -410.1951 -2.1615539e-08 -5.4702e-08 -4.2134227e-09 -5.9311941e-09 -410.1951 0 1569834 -410.1951 -410.1951 7.5328435e-09 2.5749079e-08 -1.4288072e-08 1.1137524e-08 -410.1951 0 Loop time of 1.03726 on 1 procs for 971 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 = -410.187631626 -410.195097746 -410.195097746 Force two-norm initial, final = 1.1403 2.86271e-11 Force max component initial, final = 1.07698 2.20426e-11 Final line search alpha, max atom move = 1 2.20426e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87424 | 0.87424 | 0.87424 | 0.0 | 84.28 Neigh | 0.025536 | 0.025536 | 0.025536 | 0.0 | 2.46 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.47 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Other | | 0.1106 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1569834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569834 -410.08549 -410.08549 414.3988 -41.579613 -37.453297 1322.2293 -410.08549 0 1569900 -410.09346 -410.09346 -3.3895445 16.430392 -35.906456 9.3074306 -410.09346 0 1570000 -410.09355 -410.09355 -2.7516323 -3.1870161 0.53285154 -5.6007323 -410.09355 0 1570100 -410.09356 -410.09356 -2.778893 -1.7415583 -4.7280336 -1.8670872 -410.09356 0 1570200 -410.09356 -410.09356 0.011521909 0.023904319 -0.01903177 0.029693179 -410.09356 0 1570289 -410.09356 -410.09356 0.013878413 -0.0007247949 0.013035365 0.029324669 -410.09356 0 Loop time of 0.92567 on 1 procs for 455 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 = -410.085486764 -410.09355626 -410.09355626 Force two-norm initial, final = 1.19625 2.76375e-05 Force max component initial, final = 1.13168 2.50934e-05 Final line search alpha, max atom move = 1 2.50934e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74135 | 0.74135 | 0.74135 | 0.0 | 80.09 Neigh | 0.095624 | 0.095624 | 0.095624 | 0.0 | 10.33 Comm | 0.032371 | 0.032371 | 0.032371 | 0.0 | 3.50 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.05568 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 98 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 : 1570289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570289 -409.9855 -409.9855 426.38014 -73.833437 4.2887628 1348.6851 -409.9855 0 1570300 -409.99226 -409.99226 90.076594 60.812166 119.08452 90.333093 -409.99226 0 1570400 -409.99355 -409.99355 -12.843423 -6.0965456 -20.88711 -11.546612 -409.99355 0 1570500 -409.99355 -409.99355 -3.0433685 -1.5327767 -4.0778367 -3.5194922 -409.99355 0 1570600 -409.99355 -409.99355 -1.6379223 -1.5245112 -0.90685748 -2.4823983 -409.99355 0 1570700 -409.99356 -409.99356 0.0090224026 0.18709856 -0.46097563 0.30094427 -409.99356 0 1570800 -409.99356 -409.99356 0.072232717 0.043569424 0.17134466 0.0017840684 -409.99356 0 1570900 -409.99356 -409.99356 -0.00040882713 -0.00053428288 -0.00120587 0.00051367155 -409.99356 0 1571000 -409.99356 -409.99356 -1.0030712e-05 -3.5403792e-06 -1.548282e-05 -1.1068937e-05 -409.99356 0 1571067 -409.99356 -409.99356 -7.0438477e-09 2.1206056e-08 -1.070061e-08 -3.163699e-08 -409.99356 0 Loop time of 1.04941 on 1 procs for 778 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 = -409.985495593 -409.993555478 -409.993555478 Force two-norm initial, final = 1.21847 3.54161e-11 Force max component initial, final = 1.15471 2.70819e-11 Final line search alpha, max atom move = 1 2.70819e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85233 | 0.85233 | 0.85233 | 0.0 | 81.22 Neigh | 0.048606 | 0.048606 | 0.048606 | 0.0 | 4.63 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.1212 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 70 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 : 1571067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571067 -409.89273 -409.89273 417.18871 -93.122261 25.38504 1319.3033 -409.89273 0 1571100 -409.89976 -409.89976 10.272714 54.445954 -37.975301 14.34749 -409.89976 0 1571200 -409.9001 -409.9001 0.42823561 4.682606 -5.099367 1.7014678 -409.9001 0 1571300 -409.90011 -409.90011 0.00083884216 -0.11342936 0.22565631 -0.10971042 -409.90011 0 1571400 -409.90011 -409.90011 0.0052508043 0.034544813 -0.0024315492 -0.016360851 -409.90011 0 1571500 -409.90011 -409.90011 2.267464e-06 2.3561016e-06 2.6575946e-06 1.7886956e-06 -409.90011 0 1571600 -409.90011 -409.90011 6.1580188e-08 4.4040975e-08 -2.7223268e-08 1.6792286e-07 -409.90011 0 1571635 -409.90011 -409.90011 3.8524527e-09 8.083014e-09 -1.441541e-09 4.9158852e-09 -409.90011 0 Loop time of 0.985629 on 1 procs for 568 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 = -409.892728351 -409.900106446 -409.900106446 Force two-norm initial, final = 1.19006 1.21305e-11 Force max component initial, final = 1.12995 6.92675e-12 Final line search alpha, max atom move = 1 6.92675e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79923 | 0.79923 | 0.79923 | 0.0 | 81.09 Neigh | 0.055389 | 0.055389 | 0.055389 | 0.0 | 5.62 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 3.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.09833 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1571635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571635 -409.81006 -409.81006 376.06261 -118.11846 26.482854 1219.8234 -409.81006 0 1571700 -409.81611 -409.81611 -5.5469606 22.917328 12.000232 -51.558442 -409.81611 0 1571800 -409.81618 -409.81618 -0.42526469 0.67600485 -1.5705223 -0.38127658 -409.81618 0 1571900 -409.81618 -409.81618 1.6499084 2.5758404 1.5737249 0.80015999 -409.81618 0 1572000 -409.81618 -409.81618 -0.42412644 -0.27805502 -0.34635625 -0.64796804 -409.81618 0 1572100 -409.81618 -409.81618 0.0033150713 0.0038547125 0.0022786259 0.0038118754 -409.81618 0 1572200 -409.81618 -409.81618 2.3277636e-06 1.5040764e-06 2.2937636e-05 -1.7458421e-05 -409.81618 0 1572300 -409.81618 -409.81618 1.8943215e-07 3.4258746e-09 1.0110877e-06 -4.4621714e-07 -409.81618 0 1572400 -409.81618 -409.81618 1.617938e-07 1.1254566e-07 2.6246698e-07 1.1036877e-07 -409.81618 0 1572434 -409.81618 -409.81618 1.9469947e-09 7.3059076e-10 1.1841687e-09 3.9262247e-09 -409.81618 0 Loop time of 0.975684 on 1 procs for 799 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 = -409.810064654 -409.816183622 -409.816183622 Force two-norm initial, final = 1.10062 5.51684e-12 Force max component initial, final = 1.04513 3.36347e-12 Final line search alpha, max atom move = 1 3.36347e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76751 | 0.76751 | 0.76751 | 0.0 | 78.66 Neigh | 0.029114 | 0.029114 | 0.029114 | 0.0 | 2.98 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 2.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0065668 | 0.0065668 | 0.0065668 | 0.0 | 0.67 Other | | 0.1455 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1572434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572434 -409.73828 -409.73828 313.69478 -143.42708 18.066539 1066.4449 -409.73828 0 1572500 -409.74283 -409.74283 125.35349 120.08427 155.84627 100.12994 -409.74283 0 1572600 -409.7429 -409.7429 -2.6583708 -3.8802969 0.57768301 -4.6724984 -409.7429 0 1572700 -409.74291 -409.74291 -1.5547613 -1.1790768 -3.4896985 0.0044913061 -409.74291 0 1572800 -409.74291 -409.74291 -0.34846751 0.050764632 -0.042084136 -1.054083 -409.74291 0 1572900 -409.74291 -409.74291 -0.14318774 0.24713921 -0.074905333 -0.60179711 -409.74291 0 1573000 -409.74291 -409.74291 -0.20642511 0.058636044 -0.46851492 -0.20939645 -409.74291 0 1573100 -409.74291 -409.74291 -0.076842449 -0.042276595 -0.04767862 -0.14057213 -409.74291 0 1573200 -409.74291 -409.74291 0.00012010161 0.0020582938 0.0024043373 -0.0041023263 -409.74291 0 1573300 -409.74291 -409.74291 3.5967314e-05 3.7064928e-05 3.6459268e-05 3.4377746e-05 -409.74291 0 1573400 -409.74291 -409.74291 1.0952544e-06 1.4580489e-06 7.1015835e-07 1.117556e-06 -409.74291 0 1573500 -409.74291 -409.74291 -1.0483231e-08 -5.6798905e-09 -1.312731e-08 -1.2642492e-08 -409.74291 0 1573507 -409.74291 -409.74291 6.5036578e-09 3.9397569e-09 1.0365456e-08 5.2057599e-09 -409.74291 0 Loop time of 1.13483 on 1 procs for 1073 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 = -409.738280266 -409.74290603 -409.74290603 Force two-norm initial, final = 0.96538 1.12762e-11 Force max component initial, final = 0.914015 8.88607e-12 Final line search alpha, max atom move = 1 8.88607e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96232 | 0.96232 | 0.96232 | 0.0 | 84.80 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 2.13 Comm | 0.029376 | 0.029376 | 0.029376 | 0.0 | 2.59 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.10 Other | | 0.1176 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 54 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 : 1573507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573507 -409.67722 -409.67722 254.13413 -141.488 11.083013 892.80738 -409.67722 0 1573600 -409.68045 -409.68045 1.2500584 13.712198 1.1132412 -11.075264 -409.68045 0 1573700 -409.68047 -409.68047 3.2691172 4.1197918 0.75876874 4.9287911 -409.68047 0 1573800 -409.68047 -409.68047 0.43854696 0.51004207 0.24488719 0.56071162 -409.68047 0 1573900 -409.68047 -409.68047 0.0053131536 0.050961443 0.11032083 -0.14534281 -409.68047 0 1574000 -409.68047 -409.68047 0.071994411 0.083595123 0.074824869 0.057563241 -409.68047 0 1574091 -409.68047 -409.68047 -0.00074783805 -0.0010215876 -2.3160503e-05 -0.001198766 -409.68047 0 Loop time of 0.805486 on 1 procs for 584 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 = -409.677222653 -409.680474127 -409.680474127 Force two-norm initial, final = 0.810844 4.69834e-06 Force max component initial, final = 0.765411 1.02761e-06 Final line search alpha, max atom move = 1 1.02761e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64526 | 0.64526 | 0.64526 | 0.0 | 80.11 Neigh | 0.077533 | 0.077533 | 0.077533 | 0.0 | 9.63 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 2.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.065 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1574091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574091 -409.62685 -409.62685 210.46858 -98.806047 10.534411 719.67739 -409.62685 0 1574100 -409.62851 -409.62851 -196.37195 -419.25573 61.300752 -231.16088 -409.62851 0 1574200 -409.62899 -409.62899 3.9881736 5.3334743 1.5300942 5.1009523 -409.62899 0 1574300 -409.62899 -409.62899 0.45782575 0.20970693 0.029658362 1.134112 -409.62899 0 1574400 -409.62899 -409.62899 0.38033108 0.39609312 -0.020567259 0.76546737 -409.62899 0 1574500 -409.62899 -409.62899 1.1507891 0.85918596 1.3514624 1.241719 -409.62899 0 1574600 -409.62899 -409.62899 0.02237419 -0.065653911 0.022313378 0.1104631 -409.62899 0 1574700 -409.62899 -409.62899 -0.00080409685 0.0014911936 -0.0011837871 -0.0027196971 -409.62899 0 1574800 -409.62899 -409.62899 -0.0036020707 -0.0039489719 -0.0032925697 -0.0035646703 -409.62899 0 1574900 -409.62899 -409.62899 -2.7531697e-07 1.4068619e-05 -1.9602434e-05 4.7078646e-06 -409.62899 0 1574996 -409.62899 -409.62899 -4.7726686e-09 -7.5454298e-09 -4.0854105e-09 -2.6871654e-09 -409.62899 0 Loop time of 0.722248 on 1 procs for 905 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 = -409.626848616 -409.628988647 -409.628988647 Force two-norm initial, final = 0.652206 8.53776e-12 Force max component initial, final = 0.617129 6.47211e-12 Final line search alpha, max atom move = 1 6.47211e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60528 | 0.60528 | 0.60528 | 0.0 | 83.81 Neigh | 0.02065 | 0.02065 | 0.02065 | 0.0 | 2.86 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 3.27 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.12 Other | | 0.07163 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 1574996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574996 -409.58756 -409.58756 173.81894 -38.823751 12.464795 547.81577 -409.58756 0 1575000 -409.5881 -409.5881 -368.20571 -578.25723 -768.4982 242.13829 -409.5881 0 1575100 -409.58883 -409.58883 -1.6553148 0.0096140587 -2.7488809 -2.2266775 -409.58883 0 1575200 -409.58883 -409.58883 -0.058667659 -0.42038515 0.28412474 -0.039742565 -409.58883 0 1575300 -409.58883 -409.58883 -0.011261071 -0.07788532 -0.091578491 0.1356806 -409.58883 0 1575360 -409.58883 -409.58883 0.0010100881 0.017425153 -0.015327811 0.00093292231 -409.58883 0 Loop time of 0.457823 on 1 procs for 364 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 = -409.587560141 -409.588830212 -409.588830212 Force two-norm initial, final = 0.49397 2.01943e-05 Force max component initial, final = 0.469849 1.49482e-05 Final line search alpha, max atom move = 1 1.49482e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3803 | 0.3803 | 0.3803 | 0.0 | 83.07 Neigh | 0.016525 | 0.016525 | 0.016525 | 0.0 | 3.61 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 3.20 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.09 Other | | 0.04587 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1575360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575360 -409.5601 -409.5601 128.19055 2.0534274 10.294769 372.22345 -409.5601 0 1575400 -409.56069 -409.56069 1.0140649 -1.2822266 -2.5767537 6.9011751 -409.56069 0 1575500 -409.56071 -409.56071 -1.5025005 -2.3036924 -3.9174843 1.7136752 -409.56071 0 1575600 -409.56071 -409.56071 -0.62513124 -1.2852728 -0.10151602 -0.4886049 -409.56071 0 1575700 -409.56071 -409.56071 -0.79544712 -0.79937976 -1.7362202 0.1492586 -409.56071 0 1575800 -409.56071 -409.56071 -0.017774734 -0.019050343 -0.013699034 -0.020574825 -409.56071 0 1575900 -409.56071 -409.56071 -0.0011631493 -0.0012773282 -0.0016133453 -0.00059877446 -409.56071 0 1576000 -409.56071 -409.56071 -6.6836954e-06 -1.1604579e-06 -1.532815e-06 -1.7357813e-05 -409.56071 0 1576100 -409.56071 -409.56071 -1.4215743e-07 -2.3067706e-07 -6.4323258e-08 -1.3147199e-07 -409.56071 0 1576146 -409.56071 -409.56071 -6.2075642e-12 5.3216741e-09 -1.3401666e-08 8.0613694e-09 -409.56071 0 Loop time of 0.855445 on 1 procs for 786 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 = -409.560104372 -409.560712999 -409.560712999 Force two-norm initial, final = 0.335443 1.65969e-11 Force max component initial, final = 0.3193 1.14976e-11 Final line search alpha, max atom move = 1 1.14976e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72241 | 0.72241 | 0.72241 | 0.0 | 84.45 Neigh | 0.03212 | 0.03212 | 0.03212 | 0.0 | 3.75 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.53 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07825 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1576146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576146 -409.54548 -409.54548 69.979472 14.415221 1.9260388 193.59715 -409.54548 0 1576200 -409.54565 -409.54565 -7.9686624 -7.1413132 -7.4839632 -9.2807108 -409.54565 0 1576300 -409.54565 -409.54565 -0.68173834 0.077792679 -1.3208329 -0.8021748 -409.54565 0 1576400 -409.54565 -409.54565 -0.011066505 -0.05183266 0.27149341 -0.25286026 -409.54565 0 1576500 -409.54565 -409.54565 -0.02702853 -0.029740522 -0.029382674 -0.021962393 -409.54565 0 1576600 -409.54565 -409.54565 -0.0020750871 -0.0061033542 0.0049996504 -0.0051215575 -409.54565 0 1576700 -409.54565 -409.54565 2.3738935e-05 -1.8921336e-05 6.4108655e-05 2.6029485e-05 -409.54565 0 1576800 -409.54565 -409.54565 2.978492e-07 3.1964718e-07 1.722816e-07 4.016188e-07 -409.54565 0 1576900 -409.54565 -409.54565 1.2027532e-08 1.3697948e-08 8.0589757e-08 -5.820511e-08 -409.54565 0 1576912 -409.54565 -409.54565 -5.6689503e-08 -3.1716929e-08 -7.5765335e-08 -6.2586244e-08 -409.54565 0 Loop time of 0.689286 on 1 procs for 766 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 = -409.545477105 -409.545653668 -409.545653668 Force two-norm initial, final = 0.175406 8.87567e-11 Force max component initial, final = 0.166091 6.50054e-11 Final line search alpha, max atom move = 1 6.50054e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59792 | 0.59792 | 0.59792 | 0.0 | 86.74 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 2.01 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 2.80 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.05731 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1576912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576912 -409.54447 -409.54447 6.5130914 13.844612 -11.234868 16.929531 -409.54447 0 1577000 -409.54448 -409.54448 0.081825564 0.85897311 -0.89139681 0.27790039 -409.54448 0 1577100 -409.54448 -409.54448 -0.058762032 0.029574925 0.23322173 -0.43908276 -409.54448 0 1577200 -409.54448 -409.54448 0.1103084 0.08273681 -0.29726373 0.54545212 -409.54448 0 1577300 -409.54448 -409.54448 -0.20993582 -0.011429236 -0.10794813 -0.51043011 -409.54448 0 1577400 -409.54448 -409.54448 0.00010773755 -0.0011520393 -0.0010886501 0.0025639021 -409.54448 0 1577500 -409.54448 -409.54448 6.4967687e-07 -1.4719325e-05 9.9599476e-06 6.7084076e-06 -409.54448 0 1577600 -409.54448 -409.54448 3.4156691e-08 2.997553e-08 6.7663402e-08 4.8311401e-09 -409.54448 0 1577653 -409.54448 -409.54448 -2.9308668e-08 -4.0536438e-08 -3.0624903e-08 -1.6764664e-08 -409.54448 0 Loop time of 0.576574 on 1 procs for 741 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 = -409.544465359 -409.54447611 -409.54447611 Force two-norm initial, final = 0.0252544 4.663e-11 Force max component initial, final = 0.0145252 3.47792e-11 Final line search alpha, max atom move = 1 3.47792e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49697 | 0.49697 | 0.49697 | 0.0 | 86.19 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.25 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.13 Other | | 0.05884 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1577653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577653 -409.55701 -409.55701 -56.815261 9.8568888 -24.469665 -155.83301 -409.55701 0 1577700 -409.55713 -409.55713 3.3378971 -2.2131587 3.6395247 8.5873253 -409.55713 0 1577800 -409.55713 -409.55713 2.306786 0.077504296 2.4757176 4.3671361 -409.55713 0 1577900 -409.55713 -409.55713 0.76214801 2.4397591 0.75515395 -0.90846904 -409.55713 0 1578000 -409.55713 -409.55713 0.89122919 0.089461314 0.96311036 1.6211159 -409.55713 0 1578100 -409.55713 -409.55713 -0.0061667525 -0.00052960677 0.013856647 -0.031827298 -409.55713 0 1578107 -409.55713 -409.55713 0.00069750891 -0.022995085 0.012166535 0.012921077 -409.55713 0 Loop time of 0.546592 on 1 procs for 454 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 = -409.557012427 -409.557133865 -409.557133865 Force two-norm initial, final = 0.142912 2.51823e-05 Force max component initial, final = 0.133702 1.97281e-05 Final line search alpha, max atom move = 1 1.97281e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46809 | 0.46809 | 0.46809 | 0.0 | 85.64 Neigh | 0.0046582 | 0.0046582 | 0.0046582 | 0.0 | 0.85 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 4.28 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.04992 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1578107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578107 -409.5822 -409.5822 -116.24928 10.641769 -33.181523 -326.20809 -409.5822 0 1578200 -409.5827 -409.5827 2.7502208 1.1492872 0.23954953 6.8618257 -409.5827 0 1578300 -409.5827 -409.5827 -1.347737 -1.4821214 -1.2265979 -1.3344919 -409.5827 0 1578400 -409.5827 -409.5827 -0.42331309 -0.17763379 -0.27065826 -0.82164724 -409.5827 0 1578500 -409.5827 -409.5827 -0.00037139782 0.0025743751 -0.0033179386 -0.00037062999 -409.5827 0 1578600 -409.5827 -409.5827 -0.001424625 -0.00042867832 -0.0024074983 -0.0014376982 -409.5827 0 1578700 -409.5827 -409.5827 -0.00069024906 -0.0010152423 -0.00058223441 -0.00047327046 -409.5827 0 1578800 -409.5827 -409.5827 -1.819866e-06 -3.4077636e-06 -6.7772852e-07 -1.3741059e-06 -409.5827 0 1578890 -409.5827 -409.5827 -4.7153961e-09 -1.1852409e-08 -1.1644309e-08 9.3505298e-09 -409.5827 0 Loop time of 0.779104 on 1 procs for 783 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 = -409.582204817 -409.582701416 -409.582701416 Force two-norm initial, final = 0.295547 2.4734e-11 Force max component initial, final = 0.279866 1.01672e-11 Final line search alpha, max atom move = 1 1.01672e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58665 | 0.58665 | 0.58665 | 0.0 | 75.30 Neigh | 0.064844 | 0.064844 | 0.064844 | 0.0 | 8.32 Comm | 0.047396 | 0.047396 | 0.047396 | 0.0 | 6.08 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.11 Other | | 0.07924 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1578890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578890 -409.61903 -409.61903 -165.03365 35.943632 -35.103162 -495.94143 -409.61903 0 1578900 -409.61994 -409.61994 -7.4384054 125.18574 91.602058 -239.10301 -409.61994 0 1579000 -409.62015 -409.62015 1.6156788 1.5706121 1.5622787 1.7141456 -409.62015 0 1579100 -409.62015 -409.62015 0.27778413 0.58038285 0.44377553 -0.190806 -409.62015 0 1579200 -409.62015 -409.62015 0.34356815 0.35698464 0.065302616 0.6084172 -409.62015 0 1579300 -409.62015 -409.62015 0.021689815 -0.048793478 0.12118315 -0.0073202295 -409.62015 0 1579400 -409.62015 -409.62015 0.035762465 -0.082649997 0.12439577 0.065541624 -409.62015 0 1579500 -409.62015 -409.62015 0.0048235148 0.0061267227 0.0043253085 0.0040185131 -409.62015 0 1579600 -409.62015 -409.62015 0.02298177 0.017352148 0.027696705 0.023896459 -409.62015 0 1579700 -409.62015 -409.62015 5.2145847e-08 2.2662735e-07 -8.3455383e-08 1.3265572e-08 -409.62015 0 1579800 -409.62015 -409.62015 -2.9793085e-09 -4.8961951e-09 1.2165897e-09 -5.2583202e-09 -409.62015 0 1579839 -409.62015 -409.62015 -5.5960766e-09 -9.2075808e-09 -6.1739864e-09 -1.4066626e-09 -409.62015 0 Loop time of 0.918157 on 1 procs for 949 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 = -409.619031871 -409.620147224 -409.620147224 Force two-norm initial, final = 0.447794 1.06222e-11 Force max component initial, final = 0.425439 7.89697e-12 Final line search alpha, max atom move = 1 7.89697e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78552 | 0.78552 | 0.78552 | 0.0 | 85.55 Neigh | 0.01923 | 0.01923 | 0.01923 | 0.0 | 2.09 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.11 Other | | 0.0872 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1579839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579839 -409.66707 -409.66707 -206.22248 81.959346 -31.507663 -669.11913 -409.66707 0 1579900 -409.66902 -409.66902 2.0008612 1.1008726 -1.6910432 6.5927542 -409.66902 0 1580000 -409.66905 -409.66905 -2.353919 -4.1884361 -1.5746941 -1.2986269 -409.66905 0 1580100 -409.66905 -409.66905 -0.54189834 -0.7085031 -0.29228874 -0.62490317 -409.66905 0 1580200 -409.66905 -409.66905 0.014899951 -0.026504602 -0.016524495 0.08772895 -409.66905 0 1580300 -409.66905 -409.66905 0.015873898 0.013353223 0.022552237 0.011716234 -409.66905 0 1580400 -409.66905 -409.66905 9.3903897e-06 0.00028787919 0.00091011147 -0.0011698195 -409.66905 0 1580500 -409.66905 -409.66905 -0.00025915734 -0.00021684897 -0.00030809221 -0.00025253085 -409.66905 0 1580600 -409.66905 -409.66905 2.9608221e-07 3.0156008e-07 1.5165952e-07 4.3502702e-07 -409.66905 0 1580700 -409.66905 -409.66905 -7.3757858e-08 -9.7988507e-08 -4.9016607e-08 -7.426846e-08 -409.66905 0 1580755 -409.66905 -409.66905 5.7779084e-09 1.1430127e-08 1.9301812e-09 3.9734168e-09 -409.66905 0 Loop time of 0.996251 on 1 procs for 916 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 = -409.667070529 -409.669052428 -409.669052428 Force two-norm initial, final = 0.604277 1.12471e-11 Force max component initial, final = 0.573905 9.80072e-12 Final line search alpha, max atom move = 1 9.80072e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78305 | 0.78305 | 0.78305 | 0.0 | 78.60 Neigh | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.20 Comm | 0.043226 | 0.043226 | 0.043226 | 0.0 | 4.34 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.11 Other | | 0.1468 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1580755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580755 -409.72653 -409.72653 -251.33277 118.37227 -27.584166 -844.78642 -409.72653 0 1580800 -409.72952 -409.72952 8.7549532 -1.8563178 2.432996 25.688181 -409.72952 0 1580900 -409.72965 -409.72965 0.4773768 -2.3748896 1.3371355 2.4698845 -409.72965 0 1581000 -409.72965 -409.72965 1.4357719 0.66088002 0.70534387 2.941092 -409.72965 0 1581100 -409.72965 -409.72965 0.25158186 -0.06545272 0.82918033 -0.0089820188 -409.72965 0 1581200 -409.72965 -409.72965 0.34403301 0.49886932 0.15592573 0.37730397 -409.72965 0 1581300 -409.72965 -409.72965 -0.0021739261 0.00085355663 0.0046839023 -0.012059237 -409.72965 0 1581400 -409.72965 -409.72965 -0.0024491473 0.00054606098 0.0029104551 -0.010803958 -409.72965 0 1581500 -409.72965 -409.72965 -0.00029336172 -0.0014094366 0.00095149884 -0.00042214738 -409.72965 0 1581600 -409.72965 -409.72965 1.507992e-09 1.0763776e-09 1.0843906e-09 2.3632077e-09 -409.72965 0 1581601 -409.72965 -409.72965 -1.2751816e-09 -2.2215126e-09 6.9504775e-09 -8.5545098e-09 -409.72965 0 Loop time of 0.816166 on 1 procs for 846 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 = -409.726531651 -409.72965198 -409.72965198 Force two-norm initial, final = 0.762477 1.03831e-11 Force max component initial, final = 0.724424 7.33643e-12 Final line search alpha, max atom move = 1 7.33643e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 81.07 Neigh | 0.036448 | 0.036448 | 0.036448 | 0.0 | 4.47 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 3.09 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.12 Other | | 0.09168 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1581601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581601 -409.79802 -409.79802 -306.35953 120.66072 -28.952804 -1010.7865 -409.79802 0 1581700 -409.80251 -409.80251 9.6255233 11.815148 4.3450606 12.716361 -409.80251 0 1581800 -409.80251 -409.80251 -4.7521199 -4.1846091 -8.2288458 -1.8429047 -409.80251 0 1581900 -409.80251 -409.80251 -1.503017 1.2821353 -4.07786 -1.7133263 -409.80251 0 1582000 -409.80251 -409.80251 0.18004377 0.33711727 -0.034012595 0.23702663 -409.80251 0 1582100 -409.80251 -409.80251 0.027559303 0.042098545 0.029267403 0.01131196 -409.80251 0 1582116 -409.80251 -409.80251 -0.0014198794 -0.0011817066 -0.0019804737 -0.0010974578 -409.80251 0 Loop time of 0.58398 on 1 procs for 515 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 = -409.798022276 -409.802514528 -409.802514528 Force two-norm initial, final = 0.909344 2.49984e-06 Force max component initial, final = 0.866551 1.69739e-06 Final line search alpha, max atom move = 1 1.69739e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47998 | 0.47998 | 0.47998 | 0.0 | 82.19 Neigh | 0.029902 | 0.029902 | 0.029902 | 0.0 | 5.12 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 2.62 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.05819 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 68 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 : 1582116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582116 -409.88199 -409.88199 -362.12166 95.807807 -33.758539 -1148.4143 -409.88199 0 1582200 -409.88779 -409.88779 -4.6048664 14.688765 11.949276 -40.452639 -409.88779 0 1582300 -409.88792 -409.88792 -11.902827 -14.823994 -9.7433157 -11.14117 -409.88792 0 1582400 -409.88792 -409.88792 1.8049671 2.2599175 2.3124818 0.84250195 -409.88792 0 1582500 -409.88792 -409.88792 -0.086323322 -1.2159942 0.84548002 0.11154422 -409.88792 0 1582600 -409.88792 -409.88792 -0.040434804 -0.16075551 0.059974688 -0.020523594 -409.88792 0 1582700 -409.88792 -409.88792 -0.1255978 -0.10583947 -0.070362407 -0.20059152 -409.88792 0 1582800 -409.88792 -409.88792 -0.066202533 -0.038603509 -0.10459992 -0.05540417 -409.88792 0 1582900 -409.88792 -409.88792 -0.0019741362 -0.0007945211 -0.0032863139 -0.0018415737 -409.88792 0 1583000 -409.88792 -409.88792 -1.045373e-06 -1.8602737e-05 1.1940377e-05 3.5262411e-06 -409.88792 0 1583100 -409.88792 -409.88792 3.7505134e-07 1.0853124e-06 3.7612895e-07 -3.362873e-07 -409.88792 0 1583197 -409.88792 -409.88792 6.6711339e-09 1.1656197e-08 2.940965e-09 5.4162397e-09 -409.88792 0 Loop time of 1.28605 on 1 procs for 1081 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 = -409.881991169 -409.887917486 -409.887917486 Force two-norm initial, final = 1.03049 1.33571e-11 Force max component initial, final = 0.984235 9.98455e-12 Final line search alpha, max atom move = 1 9.98455e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97702 | 0.97702 | 0.97702 | 0.0 | 75.97 Neigh | 0.13701 | 0.13701 | 0.13701 | 0.0 | 10.65 Comm | 0.045726 | 0.045726 | 0.045726 | 0.0 | 3.56 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.10 Other | | 0.1248 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 122 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 : 1583197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583197 -409.97793 -409.97793 -402.59132 66.765069 -33.369721 -1241.1693 -409.97793 0 1583200 -409.97937 -409.97937 687.00752 -141.39242 348.29502 1854.12 -409.97937 0 1583300 -409.98497 -409.98497 -39.129084 -66.640483 -51.958561 1.2117926 -409.98497 0 1583400 -409.98508 -409.98508 -2.120836 0.38788332 -4.4343322 -2.3160592 -409.98508 0 1583500 -409.98508 -409.98508 -1.2944128 -2.9073931 -2.3101469 1.3343017 -409.98508 0 1583600 -409.98508 -409.98508 -0.055027654 -0.46154201 0.19801575 0.098443302 -409.98508 0 1583700 -409.98508 -409.98508 -0.060243033 -0.17132296 -0.033014206 0.023608068 -409.98508 0 1583800 -409.98508 -409.98508 -0.0011409733 0.0064769217 -0.0065590379 -0.0033408036 -409.98508 0 1583900 -409.98508 -409.98508 -0.0034410346 -0.00090986232 -0.0039168409 -0.0054964005 -409.98508 0 1583957 -409.98508 -409.98508 -6.6005943e-05 -8.0827095e-06 -0.00011510395 -7.4831172e-05 -409.98508 0 Loop time of 0.777457 on 1 procs for 760 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 = -409.97793033 -409.98508046 -409.98508046 Force two-norm initial, final = 1.11352 4.21102e-07 Force max component initial, final = 1.06335 9.85782e-08 Final line search alpha, max atom move = 1 9.85782e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58543 | 0.58543 | 0.58543 | 0.0 | 75.30 Neigh | 0.085755 | 0.085755 | 0.085755 | 0.0 | 11.03 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 3.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.12 Other | | 0.07638 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 168 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 : 1583957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583957 -410.08356 -410.08356 -416.63517 44.455513 -16.686308 -1277.6747 -410.08356 0 1584000 -410.09116 -410.09116 -8.0536393 -10.440918 -1.0547201 -12.665279 -410.09116 0 1584100 -410.09144 -410.09144 0.9240009 1.1510819 1.138668 0.48225285 -410.09144 0 1584200 -410.09144 -410.09144 0.11415751 0.091959485 0.26974903 -0.019235985 -410.09144 0 1584300 -410.09144 -410.09144 -0.32609622 -0.27974512 -0.3719683 -0.32657524 -410.09144 0 1584400 -410.09144 -410.09144 -0.18027984 -0.068024996 -0.26985804 -0.20295648 -410.09144 0 1584500 -410.09144 -410.09144 -0.0022572696 -0.00071013771 -0.0041882285 -0.0018734426 -410.09144 0 1584600 -410.09144 -410.09144 -1.9278337e-05 -1.5870545e-05 -5.1957166e-05 9.9926982e-06 -410.09144 0 1584700 -410.09144 -410.09144 -1.5405328e-08 1.4530235e-07 -1.8943132e-07 -2.0870138e-09 -410.09144 0 1584777 -410.09144 -410.09144 9.9087087e-09 4.0380758e-09 1.3209988e-08 1.2478062e-08 -410.09144 0 Loop time of 0.945006 on 1 procs for 820 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 = -410.083560594 -410.091441378 -410.091441378 Force two-norm initial, final = 1.14786 1.93991e-11 Force max component initial, final = 1.09421 1.1309e-11 Final line search alpha, max atom move = 1 1.1309e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77211 | 0.77211 | 0.77211 | 0.0 | 81.70 Neigh | 0.039848 | 0.039848 | 0.039848 | 0.0 | 4.22 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 4.57 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.11 Other | | 0.08864 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1584777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584777 -410.19431 -410.19431 -401.18714 25.720655 21.545503 -1250.8276 -410.19431 0 1584800 -410.20151 -410.20151 -3.9818544 238.65391 72.780018 -323.37949 -410.20151 0 1584900 -410.2022 -410.2022 -4.8574738 2.2429082 -11.81863 -4.9966995 -410.2022 0 1585000 -410.2022 -410.2022 -0.22073154 -0.76745545 0.49968725 -0.39442642 -410.2022 0 1585100 -410.2022 -410.2022 -0.048343111 -0.19910085 0.050391155 0.0036803651 -410.2022 0 1585147 -410.2022 -410.2022 0.00064179123 1.5755673e-05 0.0012554807 0.0006541373 -410.2022 0 Loop time of 0.622922 on 1 procs for 370 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 = -410.194307374 -410.20220299 -410.20220299 Force two-norm initial, final = 1.12657 1.91709e-06 Force max component initial, final = 1.07081 1.07441e-06 Final line search alpha, max atom move = 1 1.07441e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46069 | 0.46069 | 0.46069 | 0.0 | 73.96 Neigh | 0.056263 | 0.056263 | 0.056263 | 0.0 | 9.03 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.12 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.07 Other | | 0.09222 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1585147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585147 -410.30343 -410.30343 -360.71548 -2.9557149 77.449258 -1156.64 -410.30343 0 1585200 -410.31042 -410.31042 63.338569 25.13198 98.936278 65.947449 -410.31042 0 1585300 -410.31053 -410.31053 2.301702 5.0276616 2.8454796 -0.96803507 -410.31053 0 1585400 -410.31053 -410.31053 0.024615463 -0.025210001 0.096489029 0.0025673621 -410.31053 0 1585500 -410.31053 -410.31053 0.0098937435 0.0043293357 0.059265972 -0.033914078 -410.31053 0 1585600 -410.31053 -410.31053 0.00011066883 -0.00059801792 0.00087934921 5.06752e-05 -410.31053 0 1585700 -410.31053 -410.31053 -5.1914944e-08 -4.1857002e-08 -6.3557907e-08 -5.0329924e-08 -410.31053 0 1585799 -410.31053 -410.31053 3.4030645e-09 2.2793472e-09 2.1415394e-09 5.7883068e-09 -410.31053 0 Loop time of 0.533238 on 1 procs for 652 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 = -410.303434762 -410.310528408 -410.310528408 Force two-norm initial, final = 1.0468 7.24315e-12 Force max component initial, final = 0.989836 4.95475e-12 Final line search alpha, max atom move = 1 4.95475e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43491 | 0.43491 | 0.43491 | 0.0 | 81.56 Neigh | 0.025098 | 0.025098 | 0.025098 | 0.0 | 4.71 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 3.49 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.13 Other | | 0.05373 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1585799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585799 -410.40285 -410.40285 -302.57534 -51.921749 141.87661 -997.68088 -410.40285 0 1585800 -410.4031 -410.4031 309.40397 360.00665 433.21696 134.98829 -410.4031 0 1585900 -410.4084 -410.4084 2.0438563 17.689216 11.849364 -23.40701 -410.4084 0 1586000 -410.40842 -410.40842 0.12190777 0.15487792 0.24510238 -0.034256973 -410.40842 0 1586100 -410.40842 -410.40842 0.075877352 -0.025301159 0.16140327 0.09152994 -410.40842 0 1586200 -410.40842 -410.40842 4.7204414e-06 0.0061874325 -0.0054412632 -0.00073200805 -410.40842 0 1586298 -410.40842 -410.40842 -5.913429e-07 1.6765959e-06 1.0867178e-05 -1.4317802e-05 -410.40842 0 Loop time of 0.423746 on 1 procs for 499 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 = -410.402854916 -410.408417793 -410.408417793 Force two-norm initial, final = 0.913335 1.57591e-08 Force max component initial, final = 0.853546 1.22523e-08 Final line search alpha, max atom move = 1 1.22523e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 79.46 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 6.99 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.55 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.04176 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 76 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 : 1586298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586298 -410.48444 -410.48444 -231.81117 -120.1732 206.45654 -781.71686 -410.48444 0 1586300 -410.48467 -410.48467 -91.708303 -146.12031 -173.60107 44.596474 -410.48467 0 1586400 -410.48804 -410.48804 4.9755136 17.134267 -1.8855854 -0.32214123 -410.48804 0 1586500 -410.48805 -410.48805 -0.037305989 -0.2121657 0.47339286 -0.37314513 -410.48805 0 1586600 -410.48805 -410.48805 0.19849478 0.1707001 0.17504771 0.24973653 -410.48805 0 1586700 -410.48805 -410.48805 -0.0099636554 -0.034210633 -0.051225836 0.055545503 -410.48805 0 1586800 -410.48805 -410.48805 -0.0014451916 -0.0019006702 -0.0014651913 -0.00096971312 -410.48805 0 1586900 -410.48805 -410.48805 -1.454978e-05 1.2381993e-06 -2.9233452e-05 -1.5654087e-05 -410.48805 0 1587000 -410.48805 -410.48805 -2.4487975e-07 -6.7216106e-07 1.7443118e-07 -2.3690937e-07 -410.48805 0 1587092 -410.48805 -410.48805 -7.4612031e-09 -9.437037e-09 -4.5012287e-09 -8.4453436e-09 -410.48805 0 Loop time of 0.871659 on 1 procs for 794 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 = -410.484440482 -410.488046745 -410.488046745 Force two-norm initial, final = 0.739691 1.32884e-11 Force max component initial, final = 0.668622 8.07004e-12 Final line search alpha, max atom move = 1 8.07004e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72907 | 0.72907 | 0.72907 | 0.0 | 83.64 Neigh | 0.029304 | 0.029304 | 0.029304 | 0.0 | 3.36 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.11 Other | | 0.08812 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1587092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587092 -410.54164 -410.54164 -152.12698 -198.14552 264.80979 -523.04521 -410.54164 0 1587100 -410.5431 -410.5431 -124.15745 -79.930966 -285.15294 -7.3884328 -410.5431 0 1587200 -410.54338 -410.54338 -0.67699983 -0.75644809 -0.54700166 -0.72754974 -410.54338 0 1587300 -410.54338 -410.54338 -0.7364948 -1.1501 -0.62978874 -0.4295956 -410.54338 0 1587400 -410.54338 -410.54338 -0.52809513 -0.43627432 -0.85143473 -0.29657633 -410.54338 0 1587500 -410.54338 -410.54338 -0.61231452 -0.21667278 -1.2212456 -0.39902517 -410.54338 0 1587600 -410.54338 -410.54338 -0.1123975 -0.28684654 0.081976225 -0.1323222 -410.54338 0 1587700 -410.54338 -410.54338 -0.051660476 0.11414558 -0.10954916 -0.15957785 -410.54338 0 1587800 -410.54338 -410.54338 -0.0021768608 -0.008377231 0.004668527 -0.0028218783 -410.54338 0 1587900 -410.54338 -410.54338 -0.0010719668 0.0020581474 0.00035319644 -0.0056272441 -410.54338 0 1588000 -410.54338 -410.54338 -4.6548039e-05 -7.1444764e-05 -7.6779353e-05 8.5800007e-06 -410.54338 0 1588100 -410.54338 -410.54338 -5.5831657e-08 -2.7568002e-07 2.0091666e-07 -9.2731612e-08 -410.54338 0 1588191 -410.54338 -410.54338 -7.0015661e-09 -4.7131392e-09 -6.7792174e-09 -9.5123417e-09 -410.54338 0 Loop time of 0.884222 on 1 procs for 1099 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 = -410.541640733 -410.543377217 -410.543377217 Force two-norm initial, final = 0.555242 1.16887e-11 Force max component initial, final = 0.447293 8.13596e-12 Final line search alpha, max atom move = 1 8.13596e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74016 | 0.74016 | 0.74016 | 0.0 | 83.71 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.40 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 3.37 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.03 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.14 Other | | 0.09154 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1588191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588191 -410.57119 -410.57119 -70.787767 -273.55862 310.94711 -249.75178 -410.57119 0 1588200 -410.57158 -410.57158 -47.430298 -72.568227 -28.891707 -40.83096 -410.57158 0 1588300 -410.57169 -410.57169 0.32463791 -0.10762022 -0.063306223 1.1448402 -410.57169 0 1588400 -410.57169 -410.57169 1.0495162 -0.035955737 1.8921203 1.292384 -410.57169 0 1588500 -410.57169 -410.57169 0.53298495 0.63415152 1.3009601 -0.3361568 -410.57169 0 1588600 -410.57169 -410.57169 -0.044517143 -0.055357032 -0.041395819 -0.036798578 -410.57169 0 1588700 -410.57169 -410.57169 -0.0045948357 -0.0035516143 -0.047261636 0.037028743 -410.57169 0 1588800 -410.57169 -410.57169 -0.0043652852 -0.0037751113 -0.0038327439 -0.0054880005 -410.57169 0 1588900 -410.57169 -410.57169 -3.7485903e-06 -1.7889883e-06 -3.3165418e-05 2.3708636e-05 -410.57169 0 1589000 -410.57169 -410.57169 -2.5174867e-09 -7.9331813e-09 -1.2709055e-08 1.3089776e-08 -410.57169 0 1589049 -410.57169 -410.57169 1.3464252e-08 1.9932618e-08 2.418134e-08 -3.7212016e-09 -410.57169 0 Loop time of 0.858906 on 1 procs for 858 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 = -410.571191483 -410.571688578 -410.571688578 Force two-norm initial, final = 0.42255 3.1578e-11 Force max component initial, final = 0.265883 2.067e-11 Final line search alpha, max atom move = 1 2.067e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73335 | 0.73335 | 0.73335 | 0.0 | 85.38 Neigh | 0.032566 | 0.032566 | 0.032566 | 0.0 | 3.79 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 2.68 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.11 Other | | 0.0689 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1589049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589049 -410.57416 -410.57416 1.4603575 -334.84693 340.34906 -1.1210639 -410.57416 0 1589100 -410.57426 -410.57426 -0.17113816 3.2706816 -2.7832537 -1.0008423 -410.57426 0 1589200 -410.57426 -410.57426 0.12652349 0.26196153 0.122611 -0.0050020788 -410.57426 0 1589300 -410.57426 -410.57426 0.26586597 0.0089054847 0.41929586 0.36939658 -410.57426 0 1589400 -410.57426 -410.57426 0.013851992 0.016385419 0.011654452 0.013516104 -410.57426 0 1589500 -410.57426 -410.57426 9.28443e-07 -0.00010871387 8.044974e-05 3.1049462e-05 -410.57426 0 1589600 -410.57426 -410.57426 -6.8830674e-08 1.4445756e-06 1.1073513e-06 -2.7584189e-06 -410.57426 0 1589681 -410.57426 -410.57426 -1.219571e-08 -7.3265655e-11 -2.3401333e-08 -1.3112532e-08 -410.57426 0 Loop time of 0.50131 on 1 procs for 632 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 = -410.57415805 -410.574262366 -410.574262366 Force two-norm initial, final = 0.408748 2.97694e-11 Force max component initial, final = 0.291008 2.00031e-11 Final line search alpha, max atom move = 1 2.00031e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42715 | 0.42715 | 0.42715 | 0.0 | 85.21 Neigh | 0.0035987 | 0.0035987 | 0.0035987 | 0.0 | 0.72 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 3.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.14 Other | | 0.05261 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1589681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589681 -410.55538 -410.55538 55.135367 -374.01726 349.48558 189.93778 -410.55538 0 1589700 -410.55567 -410.55567 -14.56023 -43.402445 6.4754389 -6.7536849 -410.55567 0 1589800 -410.55569 -410.55569 0.017055117 -0.00016736269 -0.59954523 0.65087794 -410.55569 0 1589900 -410.55569 -410.55569 0.025190649 -0.069849817 0.0107953 0.13462646 -410.55569 0 1590000 -410.55569 -410.55569 0.00053069229 0.00059750331 -0.0013512999 0.0023458734 -410.55569 0 1590100 -410.55569 -410.55569 -3.2260735e-09 -5.1157045e-07 4.8203119e-07 1.986104e-08 -410.55569 0 1590200 -410.55569 -410.55569 3.2083665e-08 2.9050661e-08 3.4330762e-08 3.2869571e-08 -410.55569 0 1590255 -410.55569 -410.55569 3.0734232e-08 1.8739875e-08 3.3270147e-08 4.0192673e-08 -410.55569 0 Loop time of 0.66751 on 1 procs for 574 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 = -410.555382955 -410.555693079 -410.555693079 Force two-norm initial, final = 0.470897 4.74866e-11 Force max component initial, final = 0.319796 3.4364e-11 Final line search alpha, max atom move = 1 3.4364e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58872 | 0.58872 | 0.58872 | 0.0 | 88.20 Neigh | 0.01168 | 0.01168 | 0.01168 | 0.0 | 1.75 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.42 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05023 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1590255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590255 -410.57771 -410.57771 -59.629976 -6.1013726 36.983677 -209.77223 -410.57771 0 1590300 -410.57798 -410.57798 -16.466539 -12.728607 -14.884092 -21.786919 -410.57798 0 1590400 -410.57799 -410.57799 1.1347624 1.4997381 0.64042589 1.2641232 -410.57799 0 1590500 -410.57799 -410.57799 0.075362959 0.058225184 0.081971994 0.085891699 -410.57799 0 1590600 -410.57799 -410.57799 0.009428999 0.0076485747 0.011994349 0.0086440736 -410.57799 0 1590700 -410.57799 -410.57799 6.2123426e-07 5.6124427e-07 6.9419666e-07 6.0826184e-07 -410.57799 0 1590736 -410.57799 -410.57799 -4.0011439e-08 -2.5742356e-08 -3.4112909e-08 -6.0179053e-08 -410.57799 0 Loop time of 0.392944 on 1 procs for 481 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 = -410.577711404 -410.577989661 -410.577989661 Force two-norm initial, final = 0.194684 7.67012e-11 Force max component initial, final = 0.179368 5.14603e-11 Final line search alpha, max atom move = 1 5.14603e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32702 | 0.32702 | 0.32702 | 0.0 | 83.22 Neigh | 0.011527 | 0.011527 | 0.011527 | 0.0 | 2.93 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 3.39 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.14 Other | | 0.04043 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1590736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590736 -410.54699 -410.54699 75.755658 -392.8265 349.68337 270.4101 -410.54699 0 1590800 -410.54754 -410.54754 1.4421711 5.0667768 -4.6661089 3.9258453 -410.54754 0 1590900 -410.54755 -410.54755 -0.27162217 0.12203507 -0.8624792 -0.074422375 -410.54755 0 1591000 -410.54755 -410.54755 -0.88965034 -1.2997686 -0.22001389 -1.1491685 -410.54755 0 1591100 -410.54755 -410.54755 -0.18202747 -0.11240606 -0.18462822 -0.24904813 -410.54755 0 1591200 -410.54755 -410.54755 4.6102717e-06 -0.00018348444 0.00042141079 -0.00022409554 -410.54755 0 1591300 -410.54755 -410.54755 1.0524841e-07 6.7319789e-07 6.0535803e-07 -9.6281068e-07 -410.54755 0 1591400 -410.54755 -410.54755 6.4276129e-10 -9.3276938e-10 -7.3912138e-10 3.6001746e-09 -410.54755 0 1591408 -410.54755 -410.54755 1.2909443e-08 7.6076487e-09 6.1756614e-09 2.494502e-08 -410.54755 0 Loop time of 0.53901 on 1 procs for 672 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 = -410.54698603 -410.547550838 -410.547550838 Force two-norm initial, final = 0.514092 2.33163e-11 Force max component initial, final = 0.335877 2.13268e-11 Final line search alpha, max atom move = 1 2.13268e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45044 | 0.45044 | 0.45044 | 0.0 | 83.57 Neigh | 0.014578 | 0.014578 | 0.014578 | 0.0 | 2.70 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.37 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.13 Other | | 0.05504 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1591408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591408 -410.50749 -410.50749 100.15505 -364.30126 319.68654 345.07987 -410.50749 0 1591500 -410.50831 -410.50831 11.626819 7.7049423 13.104944 14.07057 -410.50831 0 1591600 -410.50832 -410.50832 0.26306213 0.35237039 0.90124331 -0.46442733 -410.50832 0 1591700 -410.50832 -410.50832 0.17133691 -0.02346685 0.41692194 0.12055565 -410.50832 0 1591800 -410.50832 -410.50832 0.060305058 0.17869532 0.040445182 -0.038225331 -410.50832 0 1591900 -410.50832 -410.50832 7.8828615e-05 0.00019061087 -0.0019777362 0.0020236112 -410.50832 0 1592000 -410.50832 -410.50832 1.3280442e-06 7.1811614e-07 -3.1797794e-05 3.506381e-05 -410.50832 0 1592100 -410.50832 -410.50832 1.300491e-06 -2.8230341e-05 1.9697322e-05 1.2434492e-05 -410.50832 0 1592170 -410.50832 -410.50832 2.6088893e-07 8.6028172e-08 1.6049046e-07 5.3614815e-07 -410.50832 0 Loop time of 0.77101 on 1 procs for 762 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 = -410.50749392 -410.508315344 -410.508315344 Force two-norm initial, final = 0.522126 5.47032e-10 Force max component initial, final = 0.311504 4.58399e-10 Final line search alpha, max atom move = 1 4.58399e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65835 | 0.65835 | 0.65835 | 0.0 | 85.39 Neigh | 0.01243 | 0.01243 | 0.01243 | 0.0 | 1.61 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 2.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.11 Other | | 0.07822 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1592170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592170 -410.46567 -410.46567 125.24638 -280.2062 276.75316 379.1922 -410.46567 0 1592200 -410.46653 -410.46653 -3.1184768 -2.677594 -2.7707011 -3.9071354 -410.46653 0 1592300 -410.46657 -410.46657 0.86140966 0.20202412 1.2164928 1.165712 -410.46657 0 1592400 -410.46657 -410.46657 0.93776947 1.5278637 0.17858933 1.1068554 -410.46657 0 1592500 -410.46657 -410.46657 0.59987751 0.71102543 -0.067402357 1.1560095 -410.46657 0 1592600 -410.46657 -410.46657 -0.067600674 -0.059409609 -0.011981005 -0.13141141 -410.46657 0 1592700 -410.46657 -410.46657 0.00022898118 0.0041804546 0.0032691518 -0.0067626629 -410.46657 0 1592754 -410.46657 -410.46657 0.00016641319 0.0028516238 0.0030484371 -0.0054008213 -410.46657 0 Loop time of 0.51929 on 1 procs for 584 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 = -410.465669482 -410.466567409 -410.466567409 Force two-norm initial, final = 0.483868 5.8822e-06 Force max component initial, final = 0.324259 4.61801e-06 Final line search alpha, max atom move = 1 4.61801e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 81.63 Neigh | 0.022999 | 0.022999 | 0.022999 | 0.0 | 4.43 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 3.49 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05348 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1592754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592754 -410.42658 -410.42658 153.62525 -145.02333 226.24191 379.65716 -410.42658 0 1592800 -410.42737 -410.42737 5.0810029 4.8130512 2.9115986 7.5183589 -410.42737 0 1592900 -410.42739 -410.42739 -2.0019296 0.29776779 -5.2135728 -1.0899837 -410.42739 0 1593000 -410.42739 -410.42739 -0.47306515 -1.2541059 -0.12425102 -0.040838581 -410.42739 0 1593100 -410.42739 -410.42739 -0.32493804 -0.50146854 -0.35910273 -0.11424286 -410.42739 0 1593200 -410.42739 -410.42739 -0.01366911 -0.005456398 -0.015000038 -0.020550893 -410.42739 0 1593300 -410.42739 -410.42739 -8.0692378e-05 -0.00021732326 5.9990122e-05 -8.4743994e-05 -410.42739 0 1593400 -410.42739 -410.42739 1.1114845e-06 -2.2245709e-07 2.4580893e-06 1.0988213e-06 -410.42739 0 1593500 -410.42739 -410.42739 5.7989542e-07 8.5828816e-07 1.0139973e-06 -1.3259918e-07 -410.42739 0 1593582 -410.42739 -410.42739 -4.8271463e-09 -3.3911614e-09 -5.579624e-09 -5.5106535e-09 -410.42739 0 Loop time of 0.832181 on 1 procs for 828 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 = -410.426582123 -410.427392203 -410.427392203 Force two-norm initial, final = 0.41506 9.94975e-12 Force max component initial, final = 0.324687 4.77192e-12 Final line search alpha, max atom move = 1 4.77192e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72086 | 0.72086 | 0.72086 | 0.0 | 86.62 Neigh | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.38 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.70 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.11 Other | | 0.06801 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1593582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593582 -410.39397 -410.39397 169.91844 -5.2095019 170.36676 344.59807 -410.39397 0 1593600 -410.39449 -410.39449 7.3845873 -40.157265 54.95943 7.3515965 -410.39449 0 1593700 -410.39457 -410.39457 0.23100463 0.21026416 0.10306397 0.37968577 -410.39457 0 1593800 -410.39457 -410.39457 -0.087347337 -0.10598915 -0.11543399 -0.040618866 -410.39457 0 1593900 -410.39457 -410.39457 0.00023563537 -0.0084578269 0.0095594623 -0.00039472928 -410.39457 0 1594000 -410.39457 -410.39457 -9.1764281e-08 9.1203141e-06 6.347122e-06 -1.5742729e-05 -410.39457 0 1594046 -410.39457 -410.39457 -5.3991635e-09 -2.065818e-08 -2.1132115e-08 2.5592805e-08 -410.39457 0 Loop time of 0.411366 on 1 procs for 464 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 = -410.393965088 -410.394567538 -410.394567538 Force two-norm initial, final = 0.34385 4.72229e-11 Force max component initial, final = 0.294737 2.18894e-11 Final line search alpha, max atom move = 1 2.18894e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33523 | 0.33523 | 0.33523 | 0.0 | 81.49 Neigh | 0.020099 | 0.020099 | 0.020099 | 0.0 | 4.89 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.13 Other | | 0.04119 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1594046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594046 -410.37063 -410.37063 151.08664 76.215651 108.31021 268.73407 -410.37063 0 1594100 -410.37095 -410.37095 3.2477318 21.717081 3.4493482 -15.423234 -410.37095 0 1594200 -410.37096 -410.37096 1.739113 1.7393512 2.7416135 0.73637443 -410.37096 0 1594300 -410.37096 -410.37096 0.17660258 0.094889566 0.016805248 0.41811293 -410.37096 0 1594400 -410.37096 -410.37096 0.0021904024 -0.0030238742 0.0023104284 0.007284653 -410.37096 0 1594469 -410.37096 -410.37096 0.016209974 0.010358884 0.021754518 0.016516521 -410.37096 0 Loop time of 0.382548 on 1 procs for 423 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 = -410.3706297 -410.370957649 -410.370957649 Force two-norm initial, final = 0.266066 3.50695e-05 Force max component initial, final = 0.229879 1.86117e-05 Final line search alpha, max atom move = 1 1.86117e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31436 | 0.31436 | 0.31436 | 0.0 | 82.18 Neigh | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.94 Comm | 0.013068 | 0.013068 | 0.013068 | 0.0 | 3.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.12 Other | | 0.03946 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 1594469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594469 -410.35862 -410.35862 87.167848 67.442673 39.225547 154.83532 -410.35862 0 1594500 -410.3587 -410.3587 4.0540201 4.43538 3.6902769 4.0364034 -410.3587 0 1594600 -410.35871 -410.35871 0.67740982 1.3963847 0.84236974 -0.20652498 -410.35871 0 1594700 -410.35871 -410.35871 0.50499357 0.47551402 1.20003 -0.16056335 -410.35871 0 1594800 -410.35871 -410.35871 0.060309784 0.042541437 0.13982122 -0.0014333109 -410.35871 0 1594900 -410.35871 -410.35871 0.00024884712 -0.0048241179 -0.0014705731 0.0070412324 -410.35871 0 1595000 -410.35871 -410.35871 0.00016225042 0.00089273678 -4.7715575e-05 -0.00035826995 -410.35871 0 1595100 -410.35871 -410.35871 5.0904461e-06 2.7048774e-06 5.265912e-06 7.3005488e-06 -410.35871 0 1595200 -410.35871 -410.35871 -2.6296455e-08 1.4405617e-08 -1.3291683e-07 3.9621851e-08 -410.35871 0 1595300 -410.35871 -410.35871 5.044011e-09 -4.2187296e-08 4.3734336e-08 1.3584993e-08 -410.35871 0 1595342 -410.35871 -410.35871 1.2388874e-08 1.7374823e-08 8.59976e-09 1.1192038e-08 -410.35871 0 Loop time of 1.12521 on 1 procs for 873 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 = -410.358617666 -410.358705488 -410.358705488 Force two-norm initial, final = 0.152105 1.9542e-11 Force max component initial, final = 0.132464 1.48649e-11 Final line search alpha, max atom move = 1 1.48649e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 86.06 Neigh | 0.021919 | 0.021919 | 0.021919 | 0.0 | 1.95 Comm | 0.024305 | 0.024305 | 0.024305 | 0.0 | 2.16 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.09 Other | | 0.1095 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1595342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595342 -410.3586 -410.3586 -4.224488 2.707907 -33.354223 17.972852 -410.3586 0 1595400 -410.35862 -410.35862 0.64596603 0.79737834 0.30161897 0.83890079 -410.35862 0 1595500 -410.35862 -410.35862 0.14454983 0.034383035 -0.0064467195 0.40571317 -410.35862 0 1595600 -410.35862 -410.35862 0.14542054 0.14688018 -0.082315067 0.3716965 -410.35862 0 1595700 -410.35862 -410.35862 0.023655146 0.033723202 -0.052682352 0.089924588 -410.35862 0 1595800 -410.35862 -410.35862 0.00014225255 -0.00065059446 -0.00047391795 0.0015512701 -410.35862 0 1595900 -410.35862 -410.35862 -4.6515687e-07 -1.1011276e-05 2.1129639e-06 7.5028415e-06 -410.35862 0 1596000 -410.35862 -410.35862 2.8338962e-09 -1.9330308e-08 -2.4505825e-08 5.2337822e-08 -410.35862 0 1596021 -410.35862 -410.35862 -2.1526054e-08 -1.6596363e-07 1.3185969e-08 8.8199496e-08 -410.35862 0 Loop time of 0.602789 on 1 procs for 679 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 = -410.358601281 -410.358617273 -410.358617273 Force two-norm initial, final = 0.037503 1.75202e-10 Force max component initial, final = 0.0285369 1.41993e-10 Final line search alpha, max atom move = 1 1.41993e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50225 | 0.50225 | 0.50225 | 0.0 | 83.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 3.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.11 Other | | 0.08152 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1596021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596021 -410.36952 -410.36952 -88.4835 -40.156256 -102.27046 -123.02378 -410.36952 0 1596100 -410.36968 -410.36968 0.24871865 3.837019 -0.33182642 -2.7590366 -410.36968 0 1596200 -410.36968 -410.36968 0.070382158 0.83882013 0.31102087 -0.93869453 -410.36968 0 1596300 -410.36968 -410.36968 -0.34718758 -0.12813742 -0.43057546 -0.48284987 -410.36968 0 1596400 -410.36968 -410.36968 0.077210473 0.083974408 0.076599448 0.071057562 -410.36968 0 1596500 -410.36968 -410.36968 2.0926458e-05 -0.00020097806 -0.00016539712 0.00042915456 -410.36968 0 1596600 -410.36968 -410.36968 2.1149441e-06 -4.1211188e-06 -2.4480232e-05 3.4946183e-05 -410.36968 0 1596700 -410.36968 -410.36968 9.3939834e-08 1.6413591e-07 2.4754779e-08 9.2928809e-08 -410.36968 0 1596800 -410.36968 -410.36968 1.016722e-08 1.2769338e-08 2.28659e-08 -5.1335788e-09 -410.36968 0 1596835 -410.36968 -410.36968 5.0172489e-09 4.0948022e-09 2.0003785e-09 8.9565662e-09 -410.36968 0 Loop time of 1.11383 on 1 procs for 814 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 = -410.369524159 -410.369683988 -410.369683988 Force two-norm initial, final = 0.151754 1.00426e-11 Force max component initial, final = 0.105255 7.66272e-12 Final line search alpha, max atom move = 1 7.66272e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92079 | 0.92079 | 0.92079 | 0.0 | 82.67 Neigh | 0.006238 | 0.006238 | 0.006238 | 0.0 | 0.56 Comm | 0.082413 | 0.082413 | 0.082413 | 0.0 | 7.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.08 Other | | 0.1033 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1596835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596835 -410.38947 -410.38947 -142.69186 -8.270547 -163.78532 -256.01972 -410.38947 0 1596900 -410.38992 -410.38992 -5.597561 2.631816 -6.8261577 -12.598341 -410.38992 0 1597000 -410.38993 -410.38993 -0.087963612 0.26613953 -1.0843318 0.55430145 -410.38993 0 1597100 -410.38993 -410.38993 0.20692777 -0.084607208 0.6134604 0.091930129 -410.38993 0 1597200 -410.38993 -410.38993 0.022138431 0.11510525 -0.042976357 -0.005713599 -410.38993 0 1597300 -410.38993 -410.38993 0.00058031595 0.0037509104 0.0016781398 -0.0036881024 -410.38993 0 1597400 -410.38993 -410.38993 4.9477307e-05 0.00042862806 0.00054379837 -0.00082399451 -410.38993 0 1597500 -410.38993 -410.38993 3.6969825e-06 2.7484011e-05 -4.7638929e-06 -1.1629171e-05 -410.38993 0 1597600 -410.38993 -410.38993 -8.0051328e-08 -7.4905558e-08 -8.0842486e-08 -8.440594e-08 -410.38993 0 1597630 -410.38993 -410.38993 -7.0470346e-08 6.984857e-08 -3.1796125e-08 -2.4946348e-07 -410.38993 0 Loop time of 0.790397 on 1 procs for 795 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 = -410.38947187 -410.389925432 -410.389925432 Force two-norm initial, final = 0.274602 2.24475e-10 Force max component initial, final = 0.219027 2.13416e-10 Final line search alpha, max atom move = 1 2.13416e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65592 | 0.65592 | 0.65592 | 0.0 | 82.99 Neigh | 0.013294 | 0.013294 | 0.013294 | 0.0 | 1.68 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 2.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.09848 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1597630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597630 -410.41658 -410.41658 -170.07363 82.967465 -219.61407 -373.57428 -410.41658 0 1597700 -410.41738 -410.41738 -25.870501 -37.672257 -18.222863 -21.716383 -410.41738 0 1597800 -410.41739 -410.41739 1.4216761 -0.065776607 2.8976283 1.4331765 -410.41739 0 1597900 -410.41739 -410.41739 0.78101684 -0.36474336 0.41150742 2.2962865 -410.41739 0 1598000 -410.41739 -410.41739 0.002549089 -0.23526944 0.12688936 0.11602734 -410.41739 0 1598100 -410.41739 -410.41739 -0.00014181289 -0.0013542932 -0.0010901701 0.0020190246 -410.41739 0 1598200 -410.41739 -410.41739 6.4557639e-05 0.00010508099 -2.5678533e-05 0.00011427046 -410.41739 0 1598273 -410.41739 -410.41739 -7.7885452e-05 -8.6794516e-05 -6.9933853e-05 -7.6927988e-05 -410.41739 0 Loop time of 0.541885 on 1 procs for 643 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 = -410.416579488 -410.417389964 -410.417389964 Force two-norm initial, final = 0.393477 1.17301e-07 Force max component initial, final = 0.31956 7.42271e-08 Final line search alpha, max atom move = 1 7.42271e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4523 | 0.4523 | 0.4523 | 0.0 | 83.47 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.93 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 3.32 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05496 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1598273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598273 -410.44873 -410.44873 -180.65606 186.38551 -271.57891 -456.77479 -410.44873 0 1598300 -410.44969 -410.44969 35.263643 90.038742 26.285218 -10.53303 -410.44969 0 1598400 -410.44983 -410.44983 -0.10402108 0.42094634 0.51429157 -1.2473011 -410.44983 0 1598500 -410.44984 -410.44984 -1.7771989 -0.13204001 -0.92273916 -4.2768175 -410.44984 0 1598600 -410.44984 -410.44984 0.050670121 0.47176544 0.10429812 -0.42405319 -410.44984 0 1598700 -410.44984 -410.44984 0.0009186779 0.0003088953 -0.00134273 0.0037898684 -410.44984 0 1598800 -410.44984 -410.44984 1.7204789e-06 1.4477809e-05 -1.1685388e-05 2.3690158e-06 -410.44984 0 1598900 -410.44984 -410.44984 1.9358172e-07 4.7514179e-07 -1.3891537e-07 2.4451875e-07 -410.44984 0 1598947 -410.44984 -410.44984 5.3047651e-09 1.4888334e-09 9.1836464e-09 5.2418155e-09 -410.44984 0 Loop time of 0.626515 on 1 procs for 674 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 = -410.448727669 -410.449839424 -410.449839424 Force two-norm initial, final = 0.497444 1.04661e-11 Force max component initial, final = 0.390675 7.85431e-12 Final line search alpha, max atom move = 1 7.85431e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50537 | 0.50537 | 0.50537 | 0.0 | 80.66 Neigh | 0.035849 | 0.035849 | 0.035849 | 0.0 | 5.72 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 3.45 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.13 Other | | 0.06278 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 78 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 : 1598947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598947 -410.48241 -410.48241 -174.60818 268.86588 -317.85563 -474.83479 -410.48241 0 1599000 -410.48355 -410.48355 -3.1909419 0.70637232 -11.615261 1.3360632 -410.48355 0 1599100 -410.48358 -410.48358 -0.53871904 -2.9875591 -0.66242596 2.0338279 -410.48358 0 1599200 -410.48358 -410.48358 0.1284395 0.16506323 0.065295019 0.15496024 -410.48358 0 1599300 -410.48358 -410.48358 0.00024925371 -0.0098439091 0.0070852013 0.0035064689 -410.48358 0 1599391 -410.48358 -410.48358 -1.0059589e-05 -1.0080144e-05 -9.2316907e-06 -1.0866932e-05 -410.48358 0 Loop time of 0.400869 on 1 procs for 444 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 = -410.482406151 -410.483580219 -410.483580219 Force two-norm initial, final = 0.554015 1.54153e-08 Force max component initial, final = 0.406059 9.29398e-09 Final line search alpha, max atom move = 1 9.29398e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32312 | 0.32312 | 0.32312 | 0.0 | 80.60 Neigh | 0.024276 | 0.024276 | 0.024276 | 0.0 | 6.06 Comm | 0.013522 | 0.013522 | 0.013522 | 0.0 | 3.37 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.12 Other | | 0.03941 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1599391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599391 -410.51186 -410.51186 -142.65323 326.14853 -353.07939 -401.02883 -410.51186 0 1599400 -410.51246 -410.51246 -185.82902 -260.04006 -210.4307 -87.016288 -410.51246 0 1599500 -410.51272 -410.51272 -2.7497714 1.8984456 -13.548799 3.4010395 -410.51272 0 1599600 -410.51273 -410.51273 -0.98289881 2.4183744 -3.7244721 -1.6425987 -410.51273 0 1599700 -410.51273 -410.51273 0.57982031 2.0721231 0.1748152 -0.50747733 -410.51273 0 1599800 -410.51273 -410.51273 -0.065975328 -0.077569494 0.045208182 -0.16556467 -410.51273 0 1599900 -410.51273 -410.51273 -0.0060135306 0.015108592 -0.041656261 0.0085070775 -410.51273 0 1600000 -410.51273 -410.51273 -0.0084660068 -0.013073166 -0.0024938955 -0.0098309588 -410.51273 0 1600100 -410.51273 -410.51273 -3.9092817e-07 1.9869381e-05 -2.5659756e-05 4.6175904e-06 -410.51273 0 1600200 -410.51273 -410.51273 -5.2602751e-07 -4.2799797e-07 -1.1107027e-06 -3.9381824e-08 -410.51273 0 1600226 -410.51273 -410.51273 8.2771482e-09 8.947508e-09 1.0255129e-08 5.6288075e-09 -410.51273 0 Loop time of 0.826237 on 1 procs for 835 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 = -410.511856711 -410.512734474 -410.512734474 Force two-norm initial, final = 0.545238 1.60143e-11 Force max component initial, final = 0.342892 8.7693e-12 Final line search alpha, max atom move = 1 8.7693e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66843 | 0.66843 | 0.66843 | 0.0 | 80.90 Neigh | 0.043262 | 0.043262 | 0.043262 | 0.0 | 5.24 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 3.04 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.08844 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1600226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600226 -410.52945 -410.52945 -77.657124 363.89893 -371.01411 -225.8562 -410.52945 0 1600300 -410.52982 -410.52982 -0.28890386 0.22861707 -3.6316874 2.5363588 -410.52982 0 1600400 -410.52983 -410.52983 0.92362489 1.3189019 -0.069445851 1.5214186 -410.52983 0 1600500 -410.52983 -410.52983 -0.48398522 -0.80518338 -0.59078748 -0.055984797 -410.52983 0 1600600 -410.52983 -410.52983 0.4552274 0.16782552 1.1363191 0.061537616 -410.52983 0 1600700 -410.52983 -410.52983 0.3618809 0.5762335 0.036413346 0.47299586 -410.52983 0 1600800 -410.52983 -410.52983 0.011720773 0.013610983 -0.010122248 0.031673584 -410.52983 0 1600900 -410.52983 -410.52983 0.083220757 0.060684666 0.12542304 0.063554565 -410.52983 0 1601000 -410.52983 -410.52983 -7.9689597e-05 -0.0001225003 -3.4550918e-05 -8.201757e-05 -410.52983 0 1601100 -410.52983 -410.52983 -4.0028896e-07 -3.4066258e-07 -1.0240974e-06 1.638931e-07 -410.52983 0 1601185 -410.52983 -410.52983 -2.3197596e-08 -2.117382e-08 -1.5862899e-08 -3.255607e-08 -410.52983 0 Loop time of 1.00461 on 1 procs for 959 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 = -410.529454467 -410.529829894 -410.529829894 Force two-norm initial, final = 0.488332 3.76308e-11 Force max component initial, final = 0.317189 2.78347e-11 Final line search alpha, max atom move = 1 2.78347e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88423 | 0.88423 | 0.88423 | 0.0 | 88.02 Neigh | 0.013605 | 0.013605 | 0.013605 | 0.0 | 1.35 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 2.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.0798 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1601185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601185 -410.52736 -410.52736 16.189382 374.90998 -367.07572 40.733895 -410.52736 0 1601200 -410.5275 -410.5275 -33.298917 -15.143802 -59.499465 -25.253483 -410.5275 0 1601300 -410.52751 -410.52751 -2.0256977 0.27702398 -4.9442665 -1.4098506 -410.52751 0 1601400 -410.52751 -410.52751 -0.39703272 -0.77336219 -0.48932661 0.07159065 -410.52751 0 1601500 -410.52751 -410.52751 -0.072209384 -0.023726369 -0.027806491 -0.16509529 -410.52751 0 1601600 -410.52751 -410.52751 0.0035814767 0.0062795531 -0.0014611242 0.0059260013 -410.52751 0 1601700 -410.52751 -410.52751 -1.2685468e-08 -1.581986e-08 -5.9938942e-08 3.7702398e-08 -410.52751 0 1601711 -410.52751 -410.52751 1.0707412e-08 -1.9497889e-07 2.1329037e-07 1.3810759e-08 -410.52751 0 Loop time of 0.445247 on 1 procs for 526 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 = -410.527360401 -410.527508321 -410.527508321 Force two-norm initial, final = 0.450609 2.54435e-10 Force max component initial, final = 0.320499 1.82396e-10 Final line search alpha, max atom move = 1 1.82396e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38302 | 0.38302 | 0.38302 | 0.0 | 86.03 Neigh | 0.0072074 | 0.0072074 | 0.0072074 | 0.0 | 1.62 Comm | 0.013426 | 0.013426 | 0.013426 | 0.0 | 3.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.13 Other | | 0.04091 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 16 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 : 1601711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601711 -410.5 -410.5 128.21912 353.00564 -339.50799 371.1597 -410.5 0 1601800 -410.50077 -410.50077 1.7687511 -6.7733093 11.966306 0.11325597 -410.50077 0 1601900 -410.50079 -410.50079 -4.5567582 -0.22526768 -5.5851602 -7.8598468 -410.50079 0 1602000 -410.50079 -410.50079 -3.7666503 -5.2175103 -0.14066103 -5.9417797 -410.50079 0 1602100 -410.50079 -410.50079 0.32786881 0.75848643 2.2060864 -1.9809663 -410.50079 0 1602200 -410.50079 -410.50079 -0.018238364 0.10465231 -0.22289769 0.063530291 -410.50079 0 1602300 -410.50079 -410.50079 0.014624298 0.012177913 0.019004613 0.012690369 -410.50079 0 1602400 -410.50079 -410.50079 -0.00098162531 -0.00064641058 -0.00083920053 -0.0014592648 -410.50079 0 1602500 -410.50079 -410.50079 2.5959091e-08 -6.3304414e-08 -2.6235095e-08 1.6741678e-07 -410.50079 0 1602557 -410.50079 -410.50079 1.1196092e-08 3.2650798e-08 4.4009419e-08 -4.3071941e-08 -410.50079 0 Loop time of 0.667693 on 1 procs for 846 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 = -410.500004931 -410.500789573 -410.500789573 Force two-norm initial, final = 0.53498 6.24135e-11 Force max component initial, final = 0.317297 3.76387e-11 Final line search alpha, max atom move = 1 3.76387e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55233 | 0.55233 | 0.55233 | 0.0 | 82.72 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 4.21 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 3.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06401 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1602557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602557 -410.44637 -410.44637 240.57156 297.81137 -291.50633 715.40964 -410.44637 0 1602600 -410.44878 -410.44878 44.409249 115.88572 -5.1630647 22.505088 -410.44878 0 1602700 -410.44888 -410.44888 2.3046302 -0.45910533 3.5448333 3.8281626 -410.44888 0 1602800 -410.44889 -410.44889 1.6979843 1.4644756 -0.4705704 4.1000476 -410.44889 0 1602900 -410.44889 -410.44889 1.7945588 2.7876351 -0.34068663 2.9367278 -410.44889 0 1603000 -410.44889 -410.44889 -0.19221429 -0.28787052 -0.16287547 -0.12589687 -410.44889 0 1603068 -410.44889 -410.44889 -0.003804732 -0.0028236434 -0.021668773 0.013078221 -410.44889 0 Loop time of 0.529317 on 1 procs for 511 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 = -410.446374846 -410.448889121 -410.448889121 Force two-norm initial, final = 0.733787 2.80105e-05 Force max component initial, final = 0.611653 1.8535e-05 Final line search alpha, max atom move = 1 1.8535e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43217 | 0.43217 | 0.43217 | 0.0 | 81.65 Neigh | 0.02512 | 0.02512 | 0.02512 | 0.0 | 4.75 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 6.49 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.03711 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 58 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 : 1603068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603068 -410.37042 -410.37042 330.12109 214.23319 -230.65936 1006.7894 -410.37042 0 1603100 -410.37492 -410.37492 56.994267 69.150513 91.898818 9.9334697 -410.37492 0 1603200 -410.37522 -410.37522 5.6163959 -1.9889597 4.8709777 13.96717 -410.37522 0 1603300 -410.37523 -410.37523 2.5328582 3.1696741 2.3334171 2.0954835 -410.37523 0 1603400 -410.37523 -410.37523 0.0078950969 0.02824107 0.0079804492 -0.012536228 -410.37523 0 1603500 -410.37523 -410.37523 1.1475633e-06 -5.9200781e-06 -1.0774671e-05 2.013744e-05 -410.37523 0 1603600 -410.37523 -410.37523 1.9943949e-07 -1.2081859e-06 1.3605921e-06 4.4591231e-07 -410.37523 0 1603700 -410.37523 -410.37523 -1.3027334e-09 -1.4926112e-09 -6.2441391e-09 3.82855e-09 -410.37523 0 1603722 -410.37523 -410.37523 -7.2214994e-09 -1.0750875e-08 -3.4783898e-09 -7.4352332e-09 -410.37523 0 Loop time of 0.731054 on 1 procs for 654 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 = -410.370417215 -410.375225704 -410.375225704 Force two-norm initial, final = 0.943572 1.35008e-11 Force max component initial, final = 0.860945 9.19623e-12 Final line search alpha, max atom move = 1 9.19623e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60412 | 0.60412 | 0.60412 | 0.0 | 82.64 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 5.40 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.49 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06843 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1603722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603722 -410.27877 -410.27877 381.44605 113.52665 -165.77524 1196.5867 -410.27877 0 1603800 -410.28543 -410.28543 7.2211322 33.89232 0.91299688 -13.14192 -410.28543 0 1603900 -410.28551 -410.28551 -1.3354098 1.2453434 -0.48880782 -4.762765 -410.28551 0 1604000 -410.28551 -410.28551 2.1114336 0.76923359 2.4639661 3.1011011 -410.28551 0 1604100 -410.28551 -410.28551 -0.14837503 -0.17694569 -0.19385109 -0.074328312 -410.28551 0 1604200 -410.28551 -410.28551 -0.0095154472 -0.092391075 0.0080411373 0.055803596 -410.28551 0 1604300 -410.28551 -410.28551 1.2153106e-05 4.091969e-05 0.00042334761 -0.00042780798 -410.28551 0 1604367 -410.28551 -410.28551 -0.0019118212 -0.0024090454 -0.0016243462 -0.0017020721 -410.28551 0 Loop time of 1.14228 on 1 procs for 645 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278768495 -410.28550986 -410.28550986 Force two-norm initial, final = 1.09172 2.89018e-06 Force max component initial, final = 1.02352 2.06153e-06 Final line search alpha, max atom move = 1 2.06153e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97587 | 0.97587 | 0.97587 | 0.0 | 85.43 Neigh | 0.058622 | 0.058622 | 0.058622 | 0.0 | 5.13 Comm | 0.054304 | 0.054304 | 0.054304 | 0.0 | 4.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.06 Other | | 0.05267 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1604367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604367 -410.17802 -410.17802 403.69868 18.616729 -103.04527 1295.5246 -410.17802 0 1604400 -410.18551 -410.18551 11.485113 60.76246 -10.530533 -15.776587 -410.18551 0 1604500 -410.18589 -410.18589 1.9473665 -3.9482934 5.4130335 4.3773593 -410.18589 0 1604600 -410.18591 -410.18591 -2.1128179 -3.7205795 -5.6927643 3.07489 -410.18591 0 1604700 -410.18591 -410.18591 0.27787193 0.6196217 -0.23627039 0.45026448 -410.18591 0 1604800 -410.18591 -410.18591 -0.0097234501 -0.012836913 -0.0067147986 -0.0096186389 -410.18591 0 1604900 -410.18591 -410.18591 -0.00016910626 -0.00011834577 -0.00025691562 -0.00013205738 -410.18591 0 1605000 -410.18591 -410.18591 -8.2170923e-07 -2.159289e-06 -1.3337437e-06 1.027905e-06 -410.18591 0 1605099 -410.18591 -410.18591 -1.8986655e-09 -4.855841e-11 -5.6093045e-09 -3.813371e-11 -410.18591 0 Loop time of 0.799562 on 1 procs for 732 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 = -410.178022822 -410.1859083 -410.1859083 Force two-norm initial, final = 1.17393 1.01187e-11 Force max component initial, final = 1.10849 4.80125e-12 Final line search alpha, max atom move = 1 4.80125e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6274 | 0.6274 | 0.6274 | 0.0 | 78.47 Neigh | 0.086182 | 0.086182 | 0.086182 | 0.0 | 10.78 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 2.76 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.063 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1605099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605099 -410.07427 -410.07427 420.99179 -42.638102 -44.456054 1350.0695 -410.07427 0 1605100 -410.07468 -410.07468 -437.72264 -555.06571 -537.16437 -220.93783 -410.07468 0 1605200 -410.08262 -410.08262 1.8415765 2.8200461 5.0011715 -2.2964881 -410.08262 0 1605300 -410.08265 -410.08265 2.1405902 4.1557188 2.7188681 -0.45281635 -410.08265 0 1605400 -410.08265 -410.08265 -0.21069864 -0.080836744 -0.76419632 0.21293716 -410.08265 0 1605500 -410.08265 -410.08265 -0.025328527 -0.025641332 -0.020347368 -0.029996882 -410.08265 0 1605554 -410.08265 -410.08265 0.0001146013 0.00023879007 5.9636297e-06 9.9050196e-05 -410.08265 0 Loop time of 0.632298 on 1 procs for 455 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 = -410.074265455 -410.08265386 -410.08265386 Force two-norm initial, final = 1.22134 2.30637e-07 Force max component initial, final = 1.15553 2.04497e-07 Final line search alpha, max atom move = 1 2.04497e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50113 | 0.50113 | 0.50113 | 0.0 | 79.26 Neigh | 0.031109 | 0.031109 | 0.031109 | 0.0 | 4.92 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 3.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.07566 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1605554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605554 -409.97355 -409.97355 437.59432 -65.28934 4.5781853 1373.4941 -409.97355 0 1605600 -409.98158 -409.98158 4.5902338 -0.27810008 17.791622 -3.7428203 -409.98158 0 1605700 -409.98187 -409.98187 -2.9919337 -4.2656714 -5.2325296 0.52239976 -409.98187 0 1605800 -409.98187 -409.98187 -1.2148397 -0.37561863 -1.8217151 -1.4471853 -409.98187 0 1605900 -409.98187 -409.98187 -0.52880774 -0.66191725 -1.0110137 0.086507707 -409.98187 0 1606000 -409.98187 -409.98187 -0.039461637 -0.11131636 -0.049303121 0.042234568 -409.98187 0 1606100 -409.98187 -409.98187 -0.00070729944 0.0032451452 -0.0098807183 0.0045136748 -409.98187 0 1606200 -409.98187 -409.98187 -1.5413048e-05 1.4650646e-05 -7.369206e-06 -5.3520583e-05 -409.98187 0 1606235 -409.98187 -409.98187 1.8730581e-06 1.1095325e-05 1.007197e-05 -1.5548121e-05 -409.98187 0 Loop time of 0.945448 on 1 procs for 681 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 = -409.973551448 -409.98187142 -409.98187142 Force two-norm initial, final = 1.23999 2.31838e-08 Force max component initial, final = 1.17598 1.33099e-08 Final line search alpha, max atom move = 1 1.33099e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76486 | 0.76486 | 0.76486 | 0.0 | 80.90 Neigh | 0.036331 | 0.036331 | 0.036331 | 0.0 | 3.84 Comm | 0.035474 | 0.035474 | 0.035474 | 0.0 | 3.75 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.1078 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1606235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606235 -409.88093 -409.88093 431.73509 -76.642516 32.725891 1339.1219 -409.88093 0 1606300 -409.88838 -409.88838 2.180414 0.099243121 -5.0199568 11.461956 -409.88838 0 1606400 -409.88849 -409.88849 -1.4183151 10.316288 -4.2036182 -10.367615 -409.88849 0 1606500 -409.88849 -409.88849 0.51091775 0.51750663 -0.19363596 1.2088826 -409.88849 0 1606600 -409.88849 -409.88849 0.073159077 -0.019658375 0.091797049 0.14733856 -409.88849 0 1606700 -409.88849 -409.88849 0.15663703 0.29587387 0.036846529 0.13719069 -409.88849 0 1606800 -409.88849 -409.88849 0.26179208 0.36375641 0.36041634 0.061203503 -409.88849 0 1606900 -409.88849 -409.88849 0.014528988 -0.066462828 0.076738416 0.033311375 -409.88849 0 1607000 -409.88849 -409.88849 -3.2184797e-05 0.00044858724 0.0025097904 -0.003054932 -409.88849 0 1607100 -409.88849 -409.88849 -3.4543811e-06 -4.2139664e-06 -2.9410175e-06 -3.2081593e-06 -409.88849 0 1607162 -409.88849 -409.88849 4.6155314e-08 4.8451038e-07 -5.6952018e-07 2.2347574e-07 -409.88849 0 Loop time of 1.03194 on 1 procs for 927 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 = -409.880928718 -409.888487985 -409.888487985 Force two-norm initial, final = 1.20667 6.94414e-10 Force max component initial, final = 1.14697 4.87961e-10 Final line search alpha, max atom move = 1 4.87961e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85448 | 0.85448 | 0.85448 | 0.0 | 82.80 Neigh | 0.036178 | 0.036178 | 0.036178 | 0.0 | 3.51 Comm | 0.04634 | 0.04634 | 0.04634 | 0.0 | 4.49 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.11 Other | | 0.09354 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1607162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607162 -409.79893 -409.79893 385.76277 -105.91564 35.027967 1228.176 -409.79893 0 1607200 -409.80486 -409.80486 19.100995 19.823136 16.511488 20.968361 -409.80486 0 1607300 -409.8051 -409.8051 -3.0552873 -7.7995632 -2.8435757 1.4772771 -409.8051 0 1607400 -409.8051 -409.8051 -0.59192465 -0.46330967 1.4111745 -2.7236388 -409.8051 0 1607500 -409.8051 -409.8051 -0.059835399 -0.037875314 -0.17127453 0.029643648 -409.8051 0 1607600 -409.8051 -409.8051 -0.0085548305 0.0078839568 -0.011010081 -0.022538367 -409.8051 0 1607611 -409.8051 -409.8051 0.026273358 0.039163993 -0.057763718 0.097419799 -409.8051 0 Loop time of 0.458787 on 1 procs for 449 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 = -409.798927635 -409.805104386 -409.805104386 Force two-norm initial, final = 1.10721 0.000105284 Force max component initial, final = 1.05234 8.34615e-05 Final line search alpha, max atom move = 1 8.34615e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 77.40 Neigh | 0.042265 | 0.042265 | 0.042265 | 0.0 | 9.21 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.54 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.11 Other | | 0.04457 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 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 : 1607611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607611 -409.72767 -409.72767 314.38943 -142.8154 23.247657 1062.736 -409.72767 0 1607700 -409.73224 -409.73224 -4.083659 48.622693 -32.538876 -28.334794 -409.73224 0 1607800 -409.73225 -409.73225 0.12458427 1.0276833 0.22823331 -0.88216376 -409.73225 0 1607900 -409.73225 -409.73225 -0.098907288 -0.30452179 0.13166459 -0.12386467 -409.73225 0 1608000 -409.73225 -409.73225 0.035916892 0.018197216 0.010141825 0.079411636 -409.73225 0 1608044 -409.73225 -409.73225 1.3506787e-05 -0.00014601741 -3.9090336e-05 0.00022562811 -409.73225 0 Loop time of 0.490999 on 1 procs for 433 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 = -409.727665997 -409.732254631 -409.732254631 Force two-norm initial, final = 0.962304 3.66772e-07 Force max component initial, final = 0.91089 1.93367e-07 Final line search alpha, max atom move = 1 1.93367e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39181 | 0.39181 | 0.39181 | 0.0 | 79.80 Neigh | 0.039325 | 0.039325 | 0.039325 | 0.0 | 8.01 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.13 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04389 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 81 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 : 1608044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608044 -409.66662 -409.66662 251.964 -143.58605 14.952035 884.52602 -409.66662 0 1608100 -409.66976 -409.66976 4.7951668 -3.2113247 21.228016 -3.6311907 -409.66976 0 1608200 -409.66982 -409.66982 2.2819962 2.3707493 0.058899252 4.4163399 -409.66982 0 1608300 -409.66982 -409.66982 1.5944424 2.2356093 0.47159746 2.0761205 -409.66982 0 1608400 -409.66982 -409.66982 -0.036419296 0.21105424 1.0362119 -1.356524 -409.66982 0 1608500 -409.66982 -409.66982 -0.0074364837 -0.092218232 0.028459172 0.041449609 -409.66982 0 1608600 -409.66982 -409.66982 -0.00025340798 -4.6345487e-05 -0.002601309 0.0018874306 -409.66982 0 1608700 -409.66982 -409.66982 -1.7114475e-06 -2.6660934e-05 -1.71234e-06 2.3238932e-05 -409.66982 0 1608800 -409.66982 -409.66982 -1.9990662e-06 -2.4594273e-06 -1.4572067e-06 -2.0805645e-06 -409.66982 0 1608858 -409.66982 -409.66982 -1.4172841e-08 -1.1258917e-08 -1.4580089e-08 -1.6679517e-08 -409.66982 0 Loop time of 0.886409 on 1 procs for 814 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 = -409.666617059 -409.669818114 -409.669818114 Force two-norm initial, final = 0.804233 2.24135e-11 Force max component initial, final = 0.758354 1.42989e-11 Final line search alpha, max atom move = 1 1.42989e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70023 | 0.70023 | 0.70023 | 0.0 | 79.00 Neigh | 0.086633 | 0.086633 | 0.086633 | 0.0 | 9.77 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 2.55 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.07594 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 52 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 : 1608858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608858 -409.61589 -409.61589 210.60102 -95.52955 15.034517 712.29808 -409.61589 0 1608900 -409.61792 -409.61792 3.581531 0.45975994 -5.1234597 15.408293 -409.61792 0 1609000 -409.618 -409.618 0.22445939 0.40194578 -0.017868152 0.28930053 -409.618 0 1609100 -409.618 -409.618 -0.73145079 -2.042516 -0.3644689 0.21263251 -409.618 0 1609200 -409.618 -409.618 0.010677901 0.29667119 0.64660275 -0.91124023 -409.618 0 1609300 -409.618 -409.618 -0.0014260622 -0.0018558433 0.007429511 -0.0098518542 -409.618 0 1609400 -409.618 -409.618 -0.00082494319 -0.0010170162 -0.0007183336 -0.00073947977 -409.618 0 1609500 -409.618 -409.618 -6.5919019e-07 -1.5663281e-06 4.1187423e-07 -8.2311675e-07 -409.618 0 1609600 -409.618 -409.618 -5.3928799e-09 4.4444391e-09 6.3755626e-09 -2.6998641e-08 -409.618 0 1609700 -409.618 -409.618 -2.0522029e-08 -2.3535111e-08 -1.6608316e-08 -2.1422659e-08 -409.618 0 1609724 -409.618 -409.618 -6.2656879e-09 5.459847e-09 -1.4437925e-08 -9.8189858e-09 -409.618 0 Loop time of 0.816468 on 1 procs for 866 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 = -409.615889379 -409.618000471 -409.618000471 Force two-norm initial, final = 0.645813 1.72781e-11 Force max component initial, final = 0.610833 1.23834e-11 Final line search alpha, max atom move = 1 1.23834e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70631 | 0.70631 | 0.70631 | 0.0 | 86.51 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 1.68 Comm | 0.023133 | 0.023133 | 0.023133 | 0.0 | 2.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.11 Other | | 0.07221 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 1609724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609724 -409.57618 -409.57618 175.46125 -32.085095 16.588789 541.88004 -409.57618 0 1609800 -409.57743 -409.57743 28.589266 42.652062 23.658888 19.456848 -409.57743 0 1609900 -409.57744 -409.57744 0.39570844 0.43891974 0.34258934 0.40561624 -409.57744 0 1610000 -409.57744 -409.57744 -2.0908734e-05 -0.00073154133 -0.0025763857 0.0032452009 -409.57744 0 1610100 -409.57744 -409.57744 -2.1664427e-05 -0.00048548293 0.00049408987 -7.360023e-05 -409.57744 0 1610126 -409.57744 -409.57744 0.00051246386 0.0020272286 -0.0012010347 0.00071119769 -409.57744 0 Loop time of 0.357891 on 1 procs for 402 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 = -409.576183607 -409.577439916 -409.577439916 Force two-norm initial, final = 0.488807 2.19201e-06 Force max component initial, final = 0.464781 1.73914e-06 Final line search alpha, max atom move = 1 1.73914e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28871 | 0.28871 | 0.28871 | 0.0 | 80.67 Neigh | 0.021184 | 0.021184 | 0.021184 | 0.0 | 5.92 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.44 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03516 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1610126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610126 -409.54845 -409.54845 128.5592 6.6041401 12.416167 366.6573 -409.54845 0 1610200 -409.54904 -409.54904 -2.9999711 -1.8351075 -4.1538895 -3.0109163 -409.54904 0 1610300 -409.54905 -409.54905 1.2831837 0.94019006 1.7780111 1.1313499 -409.54905 0 1610400 -409.54905 -409.54905 -0.059521226 -0.065407094 -0.035721933 -0.077434652 -409.54905 0 1610500 -409.54905 -409.54905 -9.1867573e-05 -0.0064482528 0.00097224552 0.0052004045 -409.54905 0 1610596 -409.54905 -409.54905 -1.1299828e-08 -1.0508619e-08 -6.4754484e-08 4.1363619e-08 -409.54905 0 Loop time of 0.537542 on 1 procs for 470 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 = -409.54845021 -409.549049345 -409.549049345 Force two-norm initial, final = 0.330853 7.91299e-11 Force max component initial, final = 0.314541 5.5557e-11 Final line search alpha, max atom move = 1 5.5557e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44597 | 0.44597 | 0.44597 | 0.0 | 82.96 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 2.44 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 2.45 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0086212 | 0.0086212 | 0.0086212 | 0.0 | 1.60 Other | | 0.05656 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1610596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610596 -409.53376 -409.53376 68.314399 14.840347 1.9166263 188.18622 -409.53376 0 1610600 -409.53384 -409.53384 -116.39126 -256.34893 -210.70887 117.88401 -409.53384 0 1610700 -409.53393 -409.53393 -0.97799273 0.59598559 6.5789161 -10.10888 -409.53393 0 1610800 -409.53393 -409.53393 0.045473105 -0.029179953 -0.010805684 0.17640495 -409.53393 0 1610889 -409.53393 -409.53393 -0.00030888598 -0.00068049249 -0.00068193231 0.00043576686 -409.53393 0 Loop time of 0.250477 on 1 procs for 293 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 = -409.533762142 -409.533932116 -409.533932116 Force two-norm initial, final = 0.170758 2.50086e-06 Force max component initial, final = 0.161457 5.85116e-07 Final line search alpha, max atom move = 1 5.85116e-07 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20503 | 0.20503 | 0.20503 | 0.0 | 81.86 Neigh | 0.011658 | 0.011658 | 0.011658 | 0.0 | 4.65 Comm | 0.0085266 | 0.0085266 | 0.0085266 | 0.0 | 3.40 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.13 Other | | 0.02489 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1610889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610889 -409.53294 -409.53294 4.7017933 13.405053 -11.93696 12.637286 -409.53294 0 1610900 -409.53295 -409.53295 -1.0603036 -2.2600508 -2.6500634 1.7292035 -409.53295 0 1611000 -409.53295 -409.53295 -0.35236943 0.36003062 -0.78375639 -0.63338252 -409.53295 0 1611100 -409.53295 -409.53295 -0.23903719 -0.33680507 -0.20376836 -0.17653813 -409.53295 0 1611200 -409.53295 -409.53295 -0.29911573 -0.04748052 -0.56983977 -0.2800269 -409.53295 0 1611300 -409.53295 -409.53295 0.067892753 0.12404337 0.075890434 0.0037444505 -409.53295 0 1611400 -409.53295 -409.53295 -0.00014099975 -0.00017759511 0.00134894 -0.0015943442 -409.53295 0 1611500 -409.53295 -409.53295 8.4030128e-07 -1.0654016e-05 -4.5780021e-07 1.363272e-05 -409.53295 0 1611600 -409.53295 -409.53295 -2.7836452e-07 -2.2586582e-07 -3.5892657e-07 -2.5030118e-07 -409.53295 0 1611700 -409.53295 -409.53295 -1.5846986e-08 -1.0970492e-08 -1.8829812e-08 -1.7740654e-08 -409.53295 0 1611705 -409.53295 -409.53295 2.178627e-09 4.5665869e-10 -5.9621665e-10 6.675439e-09 -409.53295 0 Loop time of 0.830487 on 1 procs for 816 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 = -409.532938547 -409.532948659 -409.532948659 Force two-norm initial, final = 0.0231978 1.56059e-11 Force max component initial, final = 0.0115018 5.72768e-12 Final line search alpha, max atom move = 1 5.72768e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72533 | 0.72533 | 0.72533 | 0.0 | 87.34 Neigh | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.09 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 2.61 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.11 Other | | 0.0817 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1611705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611705 -409.54592 -409.54592 -58.797333 8.9342392 -26.008389 -159.31785 -409.54592 0 1611800 -409.54605 -409.54605 -0.8641195 -3.040453 -0.3327741 0.78086855 -409.54605 0 1611900 -409.54605 -409.54605 0.44534562 0.62722915 -0.16581174 0.87461944 -409.54605 0 1612000 -409.54605 -409.54605 -0.054739241 -0.3462886 -0.50144207 0.68351295 -409.54605 0 1612100 -409.54605 -409.54605 -0.042406249 -0.063283561 -0.038929038 -0.025006149 -409.54605 0 1612200 -409.54605 -409.54605 -0.0029517881 -0.035230722 0.022442084 0.0039332741 -409.54605 0 1612300 -409.54605 -409.54605 -0.00044813559 -0.0068788276 0.0027688352 0.0027655856 -409.54605 0 1612400 -409.54605 -409.54605 -3.0956003e-05 -0.00017406418 -8.8758575e-05 0.00016995475 -409.54605 0 1612500 -409.54605 -409.54605 7.6833188e-07 1.1822222e-06 3.0894288e-07 8.1383054e-07 -409.54605 0 1612584 -409.54605 -409.54605 2.4658188e-08 2.3187824e-08 4.5366668e-08 5.4200725e-09 -409.54605 0 Loop time of 0.886985 on 1 procs for 879 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 = -409.545918429 -409.546046438 -409.546046438 Force two-norm initial, final = 0.14625 4.44845e-11 Force max component initial, final = 0.136699 3.89243e-11 Final line search alpha, max atom move = 1 3.89243e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75239 | 0.75239 | 0.75239 | 0.0 | 84.83 Neigh | 0.0075636 | 0.0075636 | 0.0075636 | 0.0 | 0.85 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 4.27 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.11 Other | | 0.08798 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1612584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612584 -409.57175 -409.57175 -120.1506 6.9962392 -37.234714 -330.21333 -409.57175 0 1612600 -409.57221 -409.57221 -6.4491804 -0.62459553 -13.681691 -5.0412544 -409.57221 0 1612700 -409.57227 -409.57227 1.071038 1.4250409 1.2233217 0.56475133 -409.57227 0 1612800 -409.57227 -409.57227 0.34719486 0.12825326 0.55294911 0.36038219 -409.57227 0 1612900 -409.57227 -409.57227 0.22567247 0.43987937 0.10545889 0.13167916 -409.57227 0 1613000 -409.57227 -409.57227 -0.059900115 -0.10003797 -0.027177824 -0.05248455 -409.57227 0 1613100 -409.57227 -409.57227 -0.00023036728 0.0020413803 -0.0015571609 -0.0011753213 -409.57227 0 1613130 -409.57227 -409.57227 -0.00037286144 -0.00051389568 -0.00019817501 -0.00040651363 -409.57227 0 Loop time of 0.475258 on 1 procs for 546 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 = -409.571751697 -409.572266143 -409.572266143 Force two-norm initial, final = 0.299587 5.87984e-07 Force max component initial, final = 0.283316 4.4085e-07 Final line search alpha, max atom move = 1 4.4085e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39074 | 0.39074 | 0.39074 | 0.0 | 82.22 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 4.06 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 3.42 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.04822 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1613130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613130 -409.60939 -409.60939 -170.69368 30.700364 -41.957184 -500.82422 -409.60939 0 1613200 -409.61053 -409.61053 18.899134 17.422643 32.922547 6.3522104 -409.61053 0 1613300 -409.61054 -409.61054 1.6133883 2.7008554 2.6629199 -0.52361029 -409.61054 0 1613400 -409.61054 -409.61054 0.98021315 1.9231182 1.1679268 -0.15040556 -409.61054 0 1613500 -409.61054 -409.61054 -0.054784129 -0.003627693 -0.11700189 -0.043722801 -409.61054 0 1613600 -409.61054 -409.61054 -0.029852586 -0.13209844 0.12229728 -0.079756596 -409.61054 0 1613700 -409.61054 -409.61054 -0.0048428262 -0.0097485809 -0.014525298 0.0097454007 -409.61054 0 1613800 -409.61054 -409.61054 -0.00050913916 0.00069931974 -0.0006495493 -0.0015771879 -409.61054 0 1613900 -409.61054 -409.61054 4.0671957e-07 -1.9369896e-06 2.4659053e-06 6.9124301e-07 -409.61054 0 1614000 -409.61054 -409.61054 -1.1594561e-08 -1.6262937e-08 -7.3851238e-09 -1.1135621e-08 -409.61054 0 1614023 -409.61054 -409.61054 2.1386672e-08 1.3650457e-08 2.9150154e-08 2.1359404e-08 -409.61054 0 Loop time of 0.949006 on 1 procs for 893 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 = -409.609391997 -409.610539447 -409.610539447 Force two-norm initial, final = 0.452539 3.38849e-11 Force max component initial, final = 0.429646 2.50038e-11 Final line search alpha, max atom move = 1 2.50038e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80417 | 0.80417 | 0.80417 | 0.0 | 84.74 Neigh | 0.016168 | 0.016168 | 0.016168 | 0.0 | 1.70 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 2.55 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.11 Other | | 0.1032 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1614023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614023 -409.6583 -409.6583 -211.01556 79.889797 -39.045566 -673.89091 -409.6583 0 1614100 -409.6603 -409.6603 -2.3339473 -30.125993 29.512825 -6.3886746 -409.6603 0 1614200 -409.66032 -409.66032 0.5795045 -2.766117 2.3220643 2.1825661 -409.66032 0 1614300 -409.66032 -409.66032 0.15070365 0.42278933 1.5054188 -1.4760972 -409.66032 0 1614400 -409.66032 -409.66032 -0.28479935 -0.32304282 0.1398959 -0.67125114 -409.66032 0 1614500 -409.66032 -409.66032 -0.0010207265 -0.002058032 -0.001804566 0.00080041838 -409.66032 0 1614600 -409.66032 -409.66032 -5.3156011e-07 -2.6063598e-07 -1.1069782e-06 -2.270662e-07 -409.66032 0 1614700 -409.66032 -409.66032 -7.2417676e-08 -3.6298984e-08 -4.3239547e-08 -1.377145e-07 -409.66032 0 1614711 -409.66032 -409.66032 9.5524116e-08 9.8240314e-08 1.3212656e-07 5.6205472e-08 -409.66032 0 Loop time of 0.864719 on 1 procs for 688 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 = -409.658296134 -409.66031859 -409.66031859 Force two-norm initial, final = 0.608882 1.61846e-10 Force max component initial, final = 0.578019 1.13309e-10 Final line search alpha, max atom move = 1 1.13309e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71237 | 0.71237 | 0.71237 | 0.0 | 82.38 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.70 Comm | 0.026605 | 0.026605 | 0.026605 | 0.0 | 3.08 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.08 Other | | 0.1015 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1614711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614711 -409.71846 -409.71846 -253.70425 121.33163 -33.701133 -848.74326 -409.71846 0 1614800 -409.72155 -409.72155 -2.3798023 21.436439 1.6120821 -30.187928 -409.72155 0 1614900 -409.72161 -409.72161 10.437942 9.1053733 3.3673914 18.841062 -409.72161 0 1615000 -409.72162 -409.72162 3.6159528 2.1027094 4.6355408 4.1096081 -409.72162 0 1615100 -409.72162 -409.72162 -5.9649648 -2.9190572 -6.5854008 -8.3904364 -409.72162 0 1615200 -409.72162 -409.72162 -0.019628893 -0.036733753 -0.034302494 0.012149567 -409.72162 0 1615300 -409.72162 -409.72162 2.5601776e-05 -0.00018937927 -0.00027435568 0.00054054028 -409.72162 0 1615400 -409.72162 -409.72162 2.2277177e-06 -8.6480797e-06 2.5514443e-07 1.5076088e-05 -409.72162 0 1615457 -409.72162 -409.72162 -2.7270869e-07 -3.3788011e-07 -3.2323865e-07 -1.5700729e-07 -409.72162 0 Loop time of 0.82096 on 1 procs for 746 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718463051 -409.721624647 -409.721624647 Force two-norm initial, final = 0.766726 1.26934e-09 Force max component initial, final = 0.727841 2.89636e-10 Final line search alpha, max atom move = 1 2.89636e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61065 | 0.61065 | 0.61065 | 0.0 | 74.38 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 13.13 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 3.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.07681 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 176 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 : 1615457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615457 -409.79035 -409.79035 -308.78047 123.09269 -33.937159 -1015.4969 -409.79035 0 1615500 -409.79471 -409.79471 -22.910831 -56.572982 -34.394295 22.234784 -409.79471 0 1615600 -409.7949 -409.7949 1.4144735 2.8829821 0.63533224 0.72510614 -409.7949 0 1615700 -409.7949 -409.7949 1.1637636 -1.1811863 -0.047120211 4.7195973 -409.7949 0 1615800 -409.7949 -409.7949 0.17752045 -0.17111304 0.23809651 0.46557787 -409.7949 0 1615900 -409.7949 -409.7949 0.0071520697 0.0069845276 0.010069979 0.0044017022 -409.7949 0 1616000 -409.7949 -409.7949 0.00034185738 -0.0026705729 0.00045774649 0.0032383985 -409.7949 0 1616099 -409.7949 -409.7949 -1.0100716e-05 -0.00014168064 9.4676656e-05 1.6701839e-05 -409.7949 0 Loop time of 0.647248 on 1 procs for 642 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 = -409.790351483 -409.794898742 -409.794898742 Force two-norm initial, final = 0.914088 1.47105e-07 Force max component initial, final = 0.870617 1.2141e-07 Final line search alpha, max atom move = 1 1.2141e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52626 | 0.52626 | 0.52626 | 0.0 | 81.31 Neigh | 0.040249 | 0.040249 | 0.040249 | 0.0 | 6.22 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 4.77 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.10 Other | | 0.04913 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 98 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 : 1616099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616099 -409.87458 -409.87458 -369.7077 88.420717 -39.775366 -1157.7684 -409.87458 0 1616100 -409.87488 -409.87488 323.07299 472.14144 407.07192 90.005604 -409.87488 0 1616200 -409.88058 -409.88058 28.397042 14.849644 28.286802 42.054679 -409.88058 0 1616300 -409.88062 -409.88062 -0.66554355 -1.3336038 -0.41305475 -0.2499721 -409.88062 0 1616400 -409.88062 -409.88062 -0.21561369 0.051879368 -0.63064972 -0.068070732 -409.88062 0 1616500 -409.88062 -409.88062 -0.017696517 -0.012961455 0.039966052 -0.080094147 -409.88062 0 1616600 -409.88062 -409.88062 0.0019889251 0.059933309 -0.0092722225 -0.044694311 -409.88062 0 1616700 -409.88062 -409.88062 0.00016934166 0.00015312297 0.00024963309 0.00010526892 -409.88062 0 1616800 -409.88062 -409.88062 4.1645402e-07 -1.640885e-05 5.2325888e-06 1.2425624e-05 -409.88062 0 1616900 -409.88062 -409.88062 -1.2020512e-08 -8.0438008e-08 5.9583973e-08 -1.5207502e-08 -409.88062 0 1616975 -409.88062 -409.88062 2.7526268e-09 4.5058364e-10 6.5893626e-09 1.217934e-09 -409.88062 0 Loop time of 1.13165 on 1 procs for 876 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 = -409.874583626 -409.880623594 -409.880623594 Force two-norm initial, final = 1.03867 6.61037e-12 Force max component initial, final = 0.992281 5.64562e-12 Final line search alpha, max atom move = 1 5.64562e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93931 | 0.93931 | 0.93931 | 0.0 | 83.00 Neigh | 0.028538 | 0.028538 | 0.028538 | 0.0 | 2.52 Comm | 0.051029 | 0.051029 | 0.051029 | 0.0 | 4.51 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.1117 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1616975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616975 -409.97113 -409.97113 -414.59243 52.094507 -38.472311 -1257.3995 -409.97113 0 1617000 -409.97787 -409.97787 -110.18439 -302.27675 38.189627 -66.466034 -409.97787 0 1617100 -409.97846 -409.97846 12.101056 -11.869735 9.6639661 38.508937 -409.97846 0 1617200 -409.97848 -409.97848 2.1999793 2.9363826 1.5956794 2.067876 -409.97848 0 1617300 -409.97848 -409.97848 1.5636322 1.0602481 1.3814336 2.249215 -409.97848 0 1617400 -409.97848 -409.97848 0.030517355 0.026519649 0.05760633 0.0074260874 -409.97848 0 1617500 -409.97848 -409.97848 0.00046265689 -0.010416386 0.02042111 -0.0086167536 -409.97848 0 1617600 -409.97848 -409.97848 0.00024687481 0.00051288008 0.00045314118 -0.00022539683 -409.97848 0 1617700 -409.97848 -409.97848 2.9275472e-07 8.6255469e-06 -8.7025552e-06 9.552725e-07 -409.97848 0 1617797 -409.97848 -409.97848 3.0236009e-10 -5.6675705e-09 3.7989142e-09 2.7757366e-09 -409.97848 0 Loop time of 1.43142 on 1 procs for 822 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 = -409.971130375 -409.978477684 -409.978477684 Force two-norm initial, final = 1.12762 9.23617e-12 Force max component initial, final = 1.07728 4.85292e-12 Final line search alpha, max atom move = 1 4.85292e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 77.05 Neigh | 0.094954 | 0.094954 | 0.094954 | 0.0 | 6.63 Comm | 0.052875 | 0.052875 | 0.052875 | 0.0 | 3.69 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1795 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 96 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 : 1617797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617797 -410.07808 -410.07808 -427.06792 33.671828 -15.592018 -1299.2836 -410.07808 0 1617800 -410.07979 -410.07979 763.00586 -55.960228 267.8967 2077.0811 -410.07979 0 1617900 -410.08618 -410.08618 0.15136188 1.4808602 -10.235564 9.2087894 -410.08618 0 1618000 -410.08621 -410.08621 0.66140463 1.6038451 0.23413155 0.14623724 -410.08621 0 1618100 -410.08621 -410.08621 -1.5385281 -0.29020761 -2.6291168 -1.6962599 -410.08621 0 1618200 -410.08621 -410.08621 0.087441305 0.19162277 0.072077111 -0.0013759657 -410.08621 0 1618300 -410.08621 -410.08621 -0.013201833 -0.030679484 -5.981081e-05 -0.0088662025 -410.08621 0 1618400 -410.08621 -410.08621 -0.068640416 -0.13329164 0.0088132645 -0.081442868 -410.08621 0 1618500 -410.08621 -410.08621 -0.0039208444 0.0016966435 -0.0010344936 -0.012424683 -410.08621 0 1618600 -410.08621 -410.08621 4.5240635e-06 4.0272213e-06 4.0077555e-06 5.5372137e-06 -410.08621 0 1618683 -410.08621 -410.08621 -2.0594347e-08 -3.6748477e-08 -1.3931184e-08 -1.110338e-08 -410.08621 0 Loop time of 1.0488 on 1 procs for 886 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 = -410.078077701 -410.086212817 -410.086212817 Force two-norm initial, final = 1.1668 4.60298e-11 Force max component initial, final = 1.11273 3.14535e-11 Final line search alpha, max atom move = 1 3.14535e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80875 | 0.80875 | 0.80875 | 0.0 | 77.11 Neigh | 0.079036 | 0.079036 | 0.079036 | 0.0 | 7.54 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.10 Other | | 0.1288 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1618683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618683 -410.1909 -410.1909 -406.9269 22.881897 30.768388 -1274.431 -410.1909 0 1618700 -410.19807 -410.19807 -29.886083 -57.067451 -31.693966 -0.89683185 -410.19807 0 1618800 -410.19904 -410.19904 3.8270198 18.270897 -5.2722957 -1.5175418 -410.19904 0 1618900 -410.19907 -410.19907 -0.31854814 1.8672489 0.52290198 -3.3457953 -410.19907 0 1619000 -410.19907 -410.19907 -0.10610537 0.23783464 -0.18543998 -0.37071077 -410.19907 0 1619100 -410.19907 -410.19907 -0.00021971041 -0.00078659402 0.0013697922 -0.0012423295 -410.19907 0 1619200 -410.19907 -410.19907 -0.00035537307 -0.0013756583 0.00022580713 8.3731934e-05 -410.19907 0 1619300 -410.19907 -410.19907 -2.3991183e-06 -9.4331311e-06 3.8864816e-07 1.8471281e-06 -410.19907 0 1619400 -410.19907 -410.19907 2.0699412e-08 1.9381376e-09 -7.53447e-09 6.769457e-08 -410.19907 0 1619500 -410.19907 -410.19907 3.7083068e-09 6.550709e-09 -8.274253e-10 5.4016365e-09 -410.19907 0 1619508 -410.19907 -410.19907 5.1096615e-09 2.4627001e-08 -1.9101721e-09 -7.387844e-09 -410.19907 0 Loop time of 0.923227 on 1 procs for 825 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 = -410.1909015 -410.199072819 -410.199072819 Force two-norm initial, final = 1.14772 2.49841e-11 Force max component initial, final = 1.09102 2.1071e-11 Final line search alpha, max atom move = 1 2.1071e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74336 | 0.74336 | 0.74336 | 0.0 | 80.52 Neigh | 0.06184 | 0.06184 | 0.06184 | 0.0 | 6.70 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 3.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.11 Other | | 0.0874 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1619508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619508 -410.30276 -410.30276 -363.22794 -1.4375184 92.186221 -1180.4325 -410.30276 0 1619600 -410.31004 -410.31004 80.856074 39.332592 75.707053 127.52858 -410.31004 0 1619700 -410.31014 -410.31014 -6.5241177 1.7189032 -12.072305 -9.2189511 -410.31014 0 1619800 -410.31014 -410.31014 2.4362115 3.64124 4.6414943 -0.97409962 -410.31014 0 1619900 -410.31014 -410.31014 -0.026830659 0.3876344 0.24525583 -0.7133822 -410.31014 0 1620000 -410.31014 -410.31014 -0.025912142 -0.11520193 0.007343605 0.030121898 -410.31014 0 1620100 -410.31014 -410.31014 -0.0060929799 -0.011271491 0.011185574 -0.018193023 -410.31014 0 1620200 -410.31014 -410.31014 0.035818962 0.034493084 0.040925982 0.032037819 -410.31014 0 1620300 -410.31014 -410.31014 -1.3126101e-05 -2.1866776e-05 -2.3027891e-05 5.516365e-06 -410.31014 0 1620400 -410.31014 -410.31014 -2.7203858e-10 -7.4710627e-08 2.9350003e-08 4.4544508e-08 -410.31014 0 1620469 -410.31014 -410.31014 -1.7120193e-09 -5.2063614e-09 -1.472556e-09 1.5428596e-09 -410.31014 0 Loop time of 0.942672 on 1 procs for 961 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 = -410.302764049 -410.310143849 -410.310143849 Force two-norm initial, final = 1.06913 8.06253e-12 Force max component initial, final = 1.01019 4.45334e-12 Final line search alpha, max atom move = 1 4.45334e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7421 | 0.7421 | 0.7421 | 0.0 | 78.72 Neigh | 0.069046 | 0.069046 | 0.069046 | 0.0 | 7.32 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 3.57 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.13 Other | | 0.09641 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 136 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 : 1620469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620469 -410.40547 -410.40547 -304.2613 -49.990905 159.12799 -1021.921 -410.40547 0 1620500 -410.41105 -410.41105 -46.133758 -51.467898 -78.728787 -8.2045886 -410.41105 0 1620600 -410.41133 -410.41133 -1.6114575 -7.6582084 6.2087926 -3.3849568 -410.41133 0 1620700 -410.41133 -410.41133 -0.15074066 -0.14610705 0.39352166 -0.69963659 -410.41133 0 1620800 -410.41133 -410.41133 -0.15827016 -0.2347729 -0.12569995 -0.11433764 -410.41133 0 1620900 -410.41133 -410.41133 0.00010650096 0.00064921543 0.00059185414 -0.00092156669 -410.41133 0 1621000 -410.41133 -410.41133 2.9640402e-07 -8.5541698e-06 1.1999249e-06 8.243457e-06 -410.41133 0 1621100 -410.41133 -410.41133 4.9756444e-09 -9.1627682e-09 1.3366163e-08 1.0723538e-08 -410.41133 0 1621144 -410.41133 -410.41133 6.2548117e-09 7.3755903e-09 6.5723966e-09 4.8164483e-09 -410.41133 0 Loop time of 0.779972 on 1 procs for 675 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 = -410.405473438 -410.411330596 -410.411330596 Force two-norm initial, final = 0.937423 1.03673e-11 Force max component initial, final = 0.874276 6.30767e-12 Final line search alpha, max atom move = 1 6.30767e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62006 | 0.62006 | 0.62006 | 0.0 | 79.50 Neigh | 0.035691 | 0.035691 | 0.035691 | 0.0 | 4.58 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 2.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.1005 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 Neighbor list builds = 70 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 : 1621144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621144 -410.4908 -410.4908 -235.1625 -120.3172 223.74227 -808.91256 -410.4908 0 1621200 -410.49463 -410.49463 -5.9705378 -38.521368 29.85009 -9.2403347 -410.49463 0 1621300 -410.4947 -410.4947 0.029928452 -0.33541367 -0.082638847 0.50783788 -410.4947 0 1621400 -410.4947 -410.4947 0.016598166 -0.11924439 -0.4342885 0.60332739 -410.4947 0 1621500 -410.4947 -410.4947 0.00016652185 4.6138436e-05 -0.0011463755 0.0015998026 -410.4947 0 1621600 -410.4947 -410.4947 -8.6594161e-05 -8.2417841e-05 -0.00011219728 -6.5167367e-05 -410.4947 0 1621700 -410.4947 -410.4947 -5.5523192e-08 -3.7971741e-07 -2.6932501e-07 4.8247285e-07 -410.4947 0 1621772 -410.4947 -410.4947 2.4288455e-09 -2.8211725e-09 5.3468451e-09 4.760864e-09 -410.4947 0 Loop time of 0.668874 on 1 procs for 628 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 = -410.490802252 -410.494699056 -410.494699056 Force two-norm initial, final = 0.767623 7.09871e-12 Force max component initial, final = 0.691877 4.57152e-12 Final line search alpha, max atom move = 1 4.57152e-12 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5505 | 0.5505 | 0.5505 | 0.0 | 82.30 Neigh | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.51 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 4.68 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.11 Other | | 0.06272 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 48 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 : 1621772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621772 -410.55206 -410.55206 -159.58336 -201.77232 280.05804 -557.0358 -410.55206 0 1621800 -410.55393 -410.55393 -31.363998 -81.610451 0.84779717 -13.329341 -410.55393 0 1621900 -410.55405 -410.55405 2.0702318 3.0375811 1.1291541 2.0439602 -410.55405 0 1622000 -410.55405 -410.55405 -0.026734965 -0.019204658 -0.04184122 -0.019159017 -410.55405 0 1622100 -410.55405 -410.55405 -0.020190845 -0.045618272 0.011308274 -0.026262538 -410.55405 0 1622200 -410.55405 -410.55405 -0.00013257015 -0.00016399872 -0.0001587706 -7.4941122e-05 -410.55405 0 1622300 -410.55405 -410.55405 -1.6888096e-08 -9.2684727e-09 -9.42911e-08 5.2895286e-08 -410.55405 0 1622340 -410.55405 -410.55405 2.6270396e-08 2.6584658e-08 1.7603151e-08 3.4623379e-08 -410.55405 0 Loop time of 0.587588 on 1 procs for 568 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 = -410.552064407 -410.554049194 -410.554049194 Force two-norm initial, final = 0.588544 4.05263e-11 Force max component initial, final = 0.476357 2.96137e-11 Final line search alpha, max atom move = 1 2.96137e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47283 | 0.47283 | 0.47283 | 0.0 | 80.47 Neigh | 0.036934 | 0.036934 | 0.036934 | 0.0 | 6.29 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.12 Other | | 0.05839 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1622340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622340 -410.58576 -410.58576 -82.249091 -279.89441 324.44408 -291.29694 -410.58576 0 1622400 -410.58639 -410.58639 2.8291439 3.7396532 4.2988127 0.44896579 -410.58639 0 1622500 -410.5864 -410.5864 -1.7980026 -0.85866602 -4.6094253 0.074083475 -410.5864 0 1622600 -410.58641 -410.58641 -4.250089 -3.8581342 -6.2315638 -2.6605689 -410.58641 0 1622700 -410.58641 -410.58641 -0.22708183 2.4365333 -2.405555 -0.71222378 -410.58641 0 1622800 -410.58641 -410.58641 0.04750887 -0.035453657 0.10524834 0.07273193 -410.58641 0 1622876 -410.58641 -410.58641 0.10500786 0.14065887 0.13460466 0.039760037 -410.58641 0 Loop time of 0.501613 on 1 procs for 536 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 = -410.585763875 -410.586408025 -410.586408025 Force two-norm initial, final = 0.454065 0.000172413 Force max component initial, final = 0.27742 0.000120289 Final line search alpha, max atom move = 1 0.000120289 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40897 | 0.40897 | 0.40897 | 0.0 | 81.53 Neigh | 0.021285 | 0.021285 | 0.021285 | 0.0 | 4.24 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 3.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.05353 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1622876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622876 -410.59263 -410.59263 -12.107402 -342.59833 353.00274 -46.726613 -410.59263 0 1622900 -410.59276 -410.59276 -2.8486613 -1.6639248 3.3376431 -10.219702 -410.59276 0 1623000 -410.59276 -410.59276 -0.90069091 -1.2506724 0.18502139 -1.6364217 -410.59276 0 1623100 -410.59276 -410.59276 -0.0048097625 -0.0052676415 -0.0064146593 -0.0027469868 -410.59276 0 1623200 -410.59276 -410.59276 2.9534214e-05 -5.4267999e-05 4.3290584e-05 9.9580057e-05 -410.59276 0 1623300 -410.59276 -410.59276 1.7068663e-08 1.7470926e-07 -1.2477447e-07 1.2711984e-09 -410.59276 0 1623400 -410.59276 -410.59276 -1.38602e-08 -2.5991837e-08 -3.4264668e-09 -1.2162295e-08 -410.59276 0 1623434 -410.59276 -410.59276 -1.3843644e-09 -2.5438983e-09 2.0238801e-10 -1.8115829e-09 -410.59276 0 Loop time of 0.836369 on 1 procs for 558 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 = -410.592632617 -410.59275861 -410.59275861 Force two-norm initial, final = 0.423333 3.72628e-12 Force max component initial, final = 0.301821 2.17566e-12 Final line search alpha, max atom move = 1 2.17566e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7435 | 0.7435 | 0.7435 | 0.0 | 88.90 Neigh | 0.004854 | 0.004854 | 0.004854 | 0.0 | 0.58 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 5.09 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.04464 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1623434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623434 -410.57721 -410.57721 41.141944 -382.7247 361.39814 144.75239 -410.57721 0 1623500 -410.57745 -410.57745 -1.0203846 -1.4831794 -0.68081041 -0.89716413 -410.57745 0 1623600 -410.57745 -410.57745 -0.644377 -0.12169233 -0.80258584 -1.0088528 -410.57745 0 1623700 -410.57745 -410.57745 -0.072253149 -0.13047286 0.068556126 -0.15484271 -410.57745 0 1623800 -410.57745 -410.57745 -0.0024121541 -0.0026163773 -0.0022014405 -0.0024186444 -410.57745 0 1623900 -410.57745 -410.57745 -4.984931e-08 -7.984557e-08 1.0593759e-07 -1.7563995e-07 -410.57745 0 1624000 -410.57745 -410.57745 3.6580508e-08 3.8201672e-08 7.980074e-08 -8.2608892e-09 -410.57745 0 1624068 -410.57745 -410.57745 -2.3530665e-09 -4.2139035e-09 6.6580466e-10 -3.5111007e-09 -410.57745 0 Loop time of 1.02014 on 1 procs for 634 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 = -410.577214942 -410.577453674 -410.577453674 Force two-norm initial, final = 0.469453 6.56319e-12 Force max component initial, final = 0.32723 3.6042e-12 Final line search alpha, max atom move = 1 3.6042e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89148 | 0.89148 | 0.89148 | 0.0 | 87.39 Neigh | 0.0088649 | 0.0088649 | 0.0088649 | 0.0 | 0.87 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 2.54 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.09307 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1624068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624068 -410.59099 -410.59099 -36.816928 -3.6793424 22.237826 -129.00927 -410.59099 0 1624100 -410.59109 -410.59109 -2.3496139 2.1416502 -2.0304026 -7.1600891 -410.59109 0 1624200 -410.5911 -410.5911 1.8279884 2.6823728 1.3307272 1.4708652 -410.5911 0 1624300 -410.5911 -410.5911 -0.65164271 -0.8587391 0.38821483 -1.4844039 -410.5911 0 1624400 -410.5911 -410.5911 -0.080243751 0.16750727 -0.49950682 0.091268298 -410.5911 0 1624500 -410.5911 -410.5911 0.013400739 0.02350011 -0.030806196 0.047508303 -410.5911 0 1624600 -410.5911 -410.5911 0.00027433828 -0.00012031519 0.0002088132 0.00073451682 -410.5911 0 1624700 -410.5911 -410.5911 0.00017573148 -0.00087762749 0.00046432952 0.00094049242 -410.5911 0 1624800 -410.5911 -410.5911 -7.5982363e-05 -4.9349615e-05 -5.1971244e-05 -0.00012662623 -410.5911 0 1624831 -410.5911 -410.5911 3.8893042e-07 4.3960175e-07 7.4759644e-07 -2.0406941e-08 -410.5911 0 Loop time of 0.630176 on 1 procs for 763 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 = -410.590991593 -410.591097234 -410.591097234 Force two-norm initial, final = 0.119678 2.29838e-09 Force max component initial, final = 0.110306 6.39174e-10 Final line search alpha, max atom move = 1 6.39174e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52578 | 0.52578 | 0.52578 | 0.0 | 83.43 Neigh | 0.0074518 | 0.0074518 | 0.0074518 | 0.0 | 1.18 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 5.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.11 Other | | 0.06305 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1624831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624831 -410.56171 -410.56171 67.277787 -398.60192 356.13514 244.30015 -410.56171 0 1624900 -410.5622 -410.5622 -1.9783022 2.7651916 -1.5102085 -7.1898898 -410.5622 0 1625000 -410.56221 -410.56221 -0.95448317 -2.9972042 0.26651424 -0.13275953 -410.56221 0 1625100 -410.56221 -410.56221 -0.28205957 0.60075375 0.33717191 -1.7841044 -410.56221 0 1625200 -410.56221 -410.56221 0.028185031 0.047682875 0.040915032 -0.0040428145 -410.56221 0 1625300 -410.56221 -410.56221 -0.0022931167 0.013997477 -0.0058983764 -0.01497845 -410.56221 0 1625400 -410.56221 -410.56221 -2.6279856e-05 -0.00038158464 -0.00010230477 0.00040504985 -410.56221 0 1625500 -410.56221 -410.56221 -2.9064797e-07 -2.8774629e-06 4.0249714e-06 -2.0194524e-06 -410.56221 0 1625600 -410.56221 -410.56221 -7.2372109e-09 -8.4039208e-09 -6.9623367e-09 -6.3453752e-09 -410.56221 0 1625700 -410.56221 -410.56221 5.7157295e-09 1.0848038e-08 1.0063959e-09 5.2927548e-09 -410.56221 0 1625755 -410.56221 -410.56221 -4.2551355e-09 -4.5863633e-09 -4.2404835e-09 -3.9385598e-09 -410.56221 0 Loop time of 0.654313 on 1 procs for 924 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 = -410.561708349 -410.562211775 -410.562211775 Force two-norm initial, final = 0.509919 6.59061e-12 Force max component initial, final = 0.340806 3.92289e-12 Final line search alpha, max atom move = 1 3.92289e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5569 | 0.5569 | 0.5569 | 0.0 | 85.11 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.07 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 3.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06194 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 32 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 : 1625755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625755 -410.52345 -410.52345 92.043241 -370.32812 325.45552 321.00232 -410.52345 0 1625800 -410.52418 -410.52418 -48.640555 -22.061943 -52.576262 -71.283461 -410.52418 0 1625900 -410.5242 -410.5242 -0.030411783 0.12963806 -0.064762846 -0.15611056 -410.5242 0 1626000 -410.5242 -410.5242 0.011727718 0.010582674 0.020816038 0.0037844409 -410.5242 0 1626033 -410.5242 -410.5242 -0.0010857852 0.0019769343 -0.0010170222 -0.0042172676 -410.5242 0 Loop time of 0.208967 on 1 procs for 278 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 = -410.523446781 -410.524200772 -410.524200772 Force two-norm initial, final = 0.515391 1.24121e-05 Force max component initial, final = 0.316647 3.60561e-06 Final line search alpha, max atom move = 1 3.60561e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16871 | 0.16871 | 0.16871 | 0.0 | 80.73 Neigh | 0.01415 | 0.01415 | 0.01415 | 0.0 | 6.77 Comm | 0.0070839 | 0.0070839 | 0.0070839 | 0.0 | 3.39 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.12 Other | | 0.01871 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1626033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626033 -410.48253 -410.48253 118.13095 -284.89624 281.61117 357.67794 -410.48253 0 1626100 -410.48336 -410.48336 25.461622 13.773692 36.008902 26.602271 -410.48336 0 1626200 -410.48337 -410.48337 0.251605 -0.76946067 1.6312883 -0.10701263 -410.48337 0 1626300 -410.48337 -410.48337 0.085235819 0.052746984 0.05910639 0.14385408 -410.48337 0 1626400 -410.48337 -410.48337 0.0038226708 -0.010238346 -0.017611635 0.039317994 -410.48337 0 1626500 -410.48337 -410.48337 0.0002841484 -0.00051683458 0.0016163989 -0.00024711913 -410.48337 0 1626600 -410.48337 -410.48337 4.8918782e-07 -6.0529501e-06 -1.9983998e-06 9.5189134e-06 -410.48337 0 1626623 -410.48337 -410.48337 -3.6356895e-07 -2.1347438e-07 -3.1893118e-07 -5.5830129e-07 -410.48337 0 Loop time of 0.428114 on 1 procs for 590 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 = -410.482530865 -410.483368078 -410.483368078 Force two-norm initial, final = 0.47476 5.80553e-10 Force max component initial, final = 0.305851 4.77363e-10 Final line search alpha, max atom move = 1 4.77363e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35601 | 0.35601 | 0.35601 | 0.0 | 83.16 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 4.25 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 3.27 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.13 Other | | 0.03922 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1626623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626623 -410.44405 -410.44405 148.41982 -146.70256 229.93396 362.02806 -410.44405 0 1626700 -410.44481 -410.44481 -7.2667394 -10.856039 -8.2088931 -2.7352861 -410.44481 0 1626800 -410.44482 -410.44482 1.6352787 2.5225733 2.3163715 0.066891245 -410.44482 0 1626900 -410.44482 -410.44482 0.46798044 0.73793563 0.53860208 0.1274036 -410.44482 0 1627000 -410.44482 -410.44482 0.0040765221 -0.053814834 0.016205215 0.049839186 -410.44482 0 1627100 -410.44482 -410.44482 -0.00019686297 -0.00027929502 -0.002096292 0.0017849981 -410.44482 0 1627200 -410.44482 -410.44482 3.8833794e-09 -6.1798948e-07 1.696641e-07 4.5997552e-07 -410.44482 0 1627300 -410.44482 -410.44482 3.3566162e-09 2.1611807e-09 3.0748233e-09 4.8338448e-09 -410.44482 0 1627344 -410.44482 -410.44482 4.7283039e-09 3.6649716e-09 5.2628016e-09 5.2571386e-09 -410.44482 0 Loop time of 0.53379 on 1 procs for 721 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 = -410.4440519 -410.444815482 -410.444815482 Force two-norm initial, final = 0.404385 7.65194e-12 Force max component initial, final = 0.309597 4.50074e-12 Final line search alpha, max atom move = 1 4.50074e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 82.95 Neigh | 0.024561 | 0.024561 | 0.024561 | 0.0 | 4.60 Comm | 0.016841 | 0.016841 | 0.016841 | 0.0 | 3.15 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.04884 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1627344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627344 -410.41178 -410.41178 166.59022 -4.4761419 172.50228 331.74453 -410.41178 0 1627400 -410.41234 -410.41234 -12.20481 -16.378427 -5.8821403 -14.353862 -410.41234 0 1627500 -410.41236 -410.41236 0.40665077 0.46090244 0.31552533 0.44352455 -410.41236 0 1627600 -410.41236 -410.41236 0.034585252 0.02696882 0.075930723 0.00085621315 -410.41236 0 1627700 -410.41236 -410.41236 -0.0029977153 -0.0026428558 -0.0032672117 -0.0030830785 -410.41236 0 1627800 -410.41236 -410.41236 -1.631514e-05 -1.5567219e-05 -1.692046e-05 -1.6457742e-05 -410.41236 0 1627882 -410.41236 -410.41236 -1.0403284e-08 -8.9760456e-09 -9.9574725e-09 -1.2276334e-08 -410.41236 0 Loop time of 0.396577 on 1 procs for 538 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 = -410.411783283 -410.412355993 -410.412355993 Force two-norm initial, final = 0.334544 1.96767e-11 Force max component initial, final = 0.283731 1.04994e-11 Final line search alpha, max atom move = 1 1.04994e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32998 | 0.32998 | 0.32998 | 0.0 | 83.21 Neigh | 0.017392 | 0.017392 | 0.017392 | 0.0 | 4.39 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 3.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03557 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 1627882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627882 -410.38863 -410.38863 148.59389 77.005673 108.51414 260.26185 -410.38863 0 1627900 -410.38889 -410.38889 -11.250216 -9.1384396 -25.334192 0.72198196 -410.38889 0 1628000 -410.38894 -410.38894 0.23401888 0.47181183 0.45224095 -0.22199613 -410.38894 0 1628100 -410.38894 -410.38894 0.092607771 0.06591377 0.1884766 0.023432942 -410.38894 0 1628200 -410.38894 -410.38894 1.2914077e-07 -5.633413e-05 -0.00011161643 0.00016833799 -410.38894 0 1628300 -410.38894 -410.38894 -2.7607809e-10 1.1204864e-08 3.0164486e-09 -1.5049547e-08 -410.38894 0 1628364 -410.38894 -410.38894 -1.2325504e-10 -5.9786008e-10 1.967898e-09 -1.739803e-09 -410.38894 0 Loop time of 0.346463 on 1 procs for 482 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 = -410.388627483 -410.388939868 -410.388939868 Force two-norm initial, final = 0.259574 5.81487e-12 Force max component initial, final = 0.222622 1.68351e-12 Final line search alpha, max atom move = 1 1.68351e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29014 | 0.29014 | 0.29014 | 0.0 | 83.74 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.75 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 3.32 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.13 Other | | 0.03132 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1628364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628364 -410.37676 -410.37676 84.701427 67.205929 37.470798 149.42756 -410.37676 0 1628400 -410.37684 -410.37684 -1.3707227 -2.3709547 -2.2242614 0.48304819 -410.37684 0 1628500 -410.37684 -410.37684 -0.10758073 -0.54558132 -0.89076777 1.1136069 -410.37684 0 1628600 -410.37684 -410.37684 -0.0036208889 -0.011304583 0.0046708904 -0.0042289738 -410.37684 0 1628700 -410.37684 -410.37684 -0.00016287738 5.8745718e-05 0.0003341558 -0.00088153365 -410.37684 0 1628800 -410.37684 -410.37684 5.3096283e-09 1.5892452e-08 -1.2461668e-08 1.2498101e-08 -410.37684 0 1628812 -410.37684 -410.37684 8.5099086e-09 2.5235118e-08 -1.4852671e-08 1.5147279e-08 -410.37684 0 Loop time of 0.317597 on 1 procs for 448 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 = -410.376760689 -410.376842707 -410.376842707 Force two-norm initial, final = 0.147388 2.84153e-11 Force max component initial, final = 0.127831 2.15885e-11 Final line search alpha, max atom move = 1 2.15885e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26948 | 0.26948 | 0.26948 | 0.0 | 84.85 Neigh | 0.0080519 | 0.0080519 | 0.0080519 | 0.0 | 2.54 Comm | 0.010267 | 0.010267 | 0.010267 | 0.0 | 3.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.13 Other | | 0.02931 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 1628812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628812 -410.37691 -410.37691 -6.5160194 2.6932729 -36.837816 14.596485 -410.37691 0 1628900 -410.37692 -410.37692 -0.17893766 1.3035253 -1.7359151 -0.10442315 -410.37692 0 1629000 -410.37692 -410.37692 -0.77521979 -0.8266794 -1.6239691 0.12498915 -410.37692 0 1629100 -410.37693 -410.37693 -0.37910896 -0.88799807 0.065834889 -0.31516369 -410.37693 0 1629200 -410.37693 -410.37693 0.014717738 0.0078733574 0.014673444 0.021606413 -410.37693 0 1629300 -410.37693 -410.37693 1.8875737e-06 9.6094775e-06 6.5388401e-06 -1.0485596e-05 -410.37693 0 1629400 -410.37693 -410.37693 -1.9033546e-08 -6.4647459e-08 7.7098191e-09 -1.6299717e-10 -410.37693 0 1629480 -410.37693 -410.37693 -1.7228766e-08 -3.0895119e-08 -1.0994662e-08 -9.7965178e-09 -410.37693 0 Loop time of 0.470826 on 1 procs for 668 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 = -410.376908315 -410.376925051 -410.376925051 Force two-norm initial, final = 0.0390544 3.00306e-11 Force max component initial, final = 0.0315157 2.64313e-11 Final line search alpha, max atom move = 1 2.64313e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40935 | 0.40935 | 0.40935 | 0.0 | 86.94 Neigh | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.31 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.11 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.13 Other | | 0.04465 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1629480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629480 -410.38791 -410.38791 -91.066925 -39.637241 -107.74514 -125.81839 -410.38791 0 1629500 -410.38807 -410.38807 5.8823359 -1.2219373 44.371459 -25.502514 -410.38807 0 1629600 -410.38808 -410.38808 1.0820463 0.55683564 1.3488042 1.3404989 -410.38808 0 1629700 -410.38808 -410.38808 0.62687124 -0.91178218 0.48167558 2.3107203 -410.38808 0 1629800 -410.38808 -410.38808 0.37468285 0.41150949 0.2988176 0.41372146 -410.38808 0 1629900 -410.38808 -410.38808 -0.089400877 -0.38626654 -0.10840574 0.22646965 -410.38808 0 1630000 -410.38808 -410.38808 -7.2056296e-05 -0.00058755491 -0.00020703552 0.00057842153 -410.38808 0 1630100 -410.38808 -410.38808 -8.8648881e-06 4.7077129e-05 -0.00020123216 0.00012756037 -410.38808 0 1630200 -410.38808 -410.38808 -2.4705539e-07 -1.2261399e-06 1.4457082e-06 -9.6073439e-07 -410.38808 0 1630299 -410.38808 -410.38808 -7.7491594e-09 -1.4276685e-08 -1.0336274e-08 1.36548e-09 -410.38808 0 Loop time of 0.593102 on 1 procs for 819 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 = -410.387912166 -410.388075837 -410.388075837 Force two-norm initial, final = 0.15617 2.73092e-11 Force max component initial, final = 0.10764 1.22133e-11 Final line search alpha, max atom move = 1 1.22133e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50995 | 0.50995 | 0.50995 | 0.0 | 85.98 Neigh | 0.0067551 | 0.0067551 | 0.0067551 | 0.0 | 1.14 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 3.18 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.12 Other | | 0.05664 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1630299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630299 -410.40773 -410.40773 -145.93523 -6.781695 -171.55379 -259.4702 -410.40773 0 1630300 -410.40775 -410.40775 56.681104 133.58114 35.2593 1.2028672 -410.40775 0 1630400 -410.40819 -410.40819 5.6137404 3.2791312 4.113677 9.4484131 -410.40819 0 1630500 -410.40819 -410.40819 -0.027050829 -0.36983099 -0.039428291 0.3281068 -410.40819 0 1630600 -410.40819 -410.40819 -0.28766017 -0.59870927 -0.27282802 0.0085567963 -410.40819 0 1630700 -410.40819 -410.40819 9.720269e-05 -0.00035758138 0.0017520854 -0.001102896 -410.40819 0 1630800 -410.40819 -410.40819 1.1081179e-05 -6.937783e-05 7.6177268e-05 2.6444098e-05 -410.40819 0 1630900 -410.40819 -410.40819 2.5486894e-06 -2.3538509e-06 7.5089371e-06 2.4909818e-06 -410.40819 0 1631000 -410.40819 -410.40819 1.2390689e-08 4.5241609e-08 -1.882935e-08 1.0759809e-08 -410.40819 0 1631011 -410.40819 -410.40819 -1.6703499e-08 -1.5153745e-07 1.7993725e-08 8.3433225e-08 -410.40819 0 Loop time of 0.534452 on 1 procs for 712 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 = -410.407732207 -410.408190528 -410.408190528 Force two-norm initial, final = 0.280292 1.49305e-10 Force max component initial, final = 0.221967 1.29616e-10 Final line search alpha, max atom move = 1 1.29616e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45413 | 0.45413 | 0.45413 | 0.0 | 84.97 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 2.18 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 3.18 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.05087 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 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 : 1631011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631011 -410.43446 -410.43446 -173.47032 86.171908 -229.56923 -377.01365 -410.43446 0 1631100 -410.43526 -410.43526 7.9331998 1.6041918 4.0607345 18.134673 -410.43526 0 1631200 -410.43527 -410.43527 -0.45481247 0.81250882 -2.9189572 0.74201099 -410.43527 0 1631300 -410.43527 -410.43527 1.5386277 2.3929867 1.2346408 0.98825577 -410.43527 0 1631400 -410.43527 -410.43527 0.97671122 0.74880932 1.0645233 1.1168011 -410.43527 0 1631500 -410.43527 -410.43527 0.12713962 0.1859573 0.067074346 0.12838722 -410.43527 0 1631600 -410.43527 -410.43527 0.06196862 0.11997511 -0.048841954 0.11477271 -410.43527 0 1631700 -410.43527 -410.43527 0.0020137139 -0.00043302808 0.00042795128 0.0060462184 -410.43527 0 1631800 -410.43527 -410.43527 -1.3241133e-05 3.9310394e-05 -6.2923482e-05 -1.6110312e-05 -410.43527 0 1631895 -410.43527 -410.43527 -3.9668445e-09 -1.1907028e-08 9.0983522e-09 -9.0918575e-09 -410.43527 0 Loop time of 0.656301 on 1 procs for 884 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 = -410.434455708 -410.435267246 -410.435267246 Force two-norm initial, final = 0.400211 2.21403e-11 Force max component initial, final = 0.322483 1.01823e-11 Final line search alpha, max atom move = 1 1.01823e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55236 | 0.55236 | 0.55236 | 0.0 | 84.16 Neigh | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.23 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 3.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.12 Other | | 0.06063 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1631895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631895 -410.46591 -410.46591 -182.63838 191.86374 -283.20334 -456.57554 -410.46591 0 1631900 -410.46656 -410.46656 -104.91476 -21.26287 194.96986 -488.45128 -410.46656 0 1632000 -410.467 -410.467 -3.1304144 -2.3952058 -2.9915612 -4.0044762 -410.467 0 1632100 -410.46701 -410.46701 -0.45574772 0.63771509 -2.5876807 0.5827225 -410.46701 0 1632200 -410.46701 -410.46701 -0.10435218 -0.24016568 1.5794439 -1.6523348 -410.46701 0 1632300 -410.46701 -410.46701 0.051072525 0.038004506 0.046149337 0.069063732 -410.46701 0 1632396 -410.46701 -410.46701 -0.00018633551 -0.0002055336 -0.00026599833 -8.7474604e-05 -410.46701 0 Loop time of 0.388419 on 1 procs for 501 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 = -410.465912668 -410.467007333 -410.467007333 Force two-norm initial, final = 0.503007 7.88352e-07 Force max component initial, final = 0.390482 2.27483e-07 Final line search alpha, max atom move = 1 2.27483e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31459 | 0.31459 | 0.31459 | 0.0 | 80.99 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 6.65 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 3.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.03448 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1632396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632396 -410.49844 -410.49844 -173.46969 276.33905 -330.46614 -466.28198 -410.49844 0 1632400 -410.49872 -410.49872 -442.37929 -574.60877 -148.89716 -603.63194 -410.49872 0 1632500 -410.49956 -410.49956 -5.4573189 5.8633206 -6.0300028 -16.205274 -410.49956 0 1632600 -410.49956 -410.49956 -1.7154487 -2.5984942 -2.0015113 -0.54634063 -410.49956 0 1632700 -410.49956 -410.49956 0.35652644 0.34289505 0.64340131 0.083282973 -410.49956 0 1632800 -410.49956 -410.49956 -0.019236677 -0.026393094 -0.010495815 -0.020821122 -410.49956 0 1632825 -410.49956 -410.49956 -0.00013739853 -0.00028109906 -0.00073814119 0.00060704467 -410.49956 0 Loop time of 0.342105 on 1 procs for 429 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 = -410.498439135 -410.499561292 -410.499561292 Force two-norm initial, final = 0.555913 1.76369e-06 Force max component initial, final = 0.398721 6.31203e-07 Final line search alpha, max atom move = 1 6.31203e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27995 | 0.27995 | 0.27995 | 0.0 | 81.83 Neigh | 0.019042 | 0.019042 | 0.019042 | 0.0 | 5.57 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 3.32 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03123 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1632825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632825 -410.52604 -410.52604 -137.66398 334.44305 -366.01938 -381.4156 -410.52604 0 1632900 -410.52683 -410.52683 21.863797 2.3816707 55.566106 7.6436142 -410.52683 0 1633000 -410.52683 -410.52683 -0.061907447 0.1167685 -1.1946033 0.89211244 -410.52683 0 1633100 -410.52683 -410.52683 0.052588678 0.057916057 -0.023755918 0.1236059 -410.52683 0 1633200 -410.52683 -410.52683 -0.2395799 -0.098463068 -0.18918271 -0.43109391 -410.52683 0 1633272 -410.52683 -410.52683 -0.036004512 -0.019268041 -0.050873211 -0.037872282 -410.52683 0 Loop time of 0.33034 on 1 procs for 447 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 = -410.526035677 -410.526834002 -410.526834002 Force two-norm initial, final = 0.543704 5.69787e-05 Force max component initial, final = 0.326103 4.35006e-05 Final line search alpha, max atom move = 1 4.35006e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27359 | 0.27359 | 0.27359 | 0.0 | 82.82 Neigh | 0.01606 | 0.01606 | 0.01606 | 0.0 | 4.86 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 3.32 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.02927 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1633272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633272 -410.54092 -410.54092 -68.750086 372.44064 -383.54247 -195.14842 -410.54092 0 1633300 -410.54121 -410.54121 -5.4235894 2.0384904 -2.6327875 -15.676471 -410.54121 0 1633400 -410.54123 -410.54123 -0.55283833 -0.54909955 -0.79286083 -0.3165546 -410.54123 0 1633500 -410.54123 -410.54123 -0.0033144608 -0.017419739 0.0066017644 0.00087459199 -410.54123 0 1633551 -410.54123 -410.54123 0.0076155753 0.014555335 0.0076599525 0.00063143859 -410.54123 0 Loop time of 0.222631 on 1 procs for 279 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 = -410.540917815 -410.541232574 -410.541232574 Force two-norm initial, final = 0.489449 2.93522e-05 Force max component initial, final = 0.327883 1.2438e-05 Final line search alpha, max atom move = 1 1.2438e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18036 | 0.18036 | 0.18036 | 0.0 | 81.01 Neigh | 0.013989 | 0.013989 | 0.013989 | 0.0 | 6.28 Comm | 0.0077252 | 0.0077252 | 0.0077252 | 0.0 | 3.47 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.12 Other | | 0.02024 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1633551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633551 -410.53532 -410.53532 28.348827 382.4709 -378.2755 80.851082 -410.53532 0 1633600 -410.53549 -410.53549 -1.8494975 1.7694375 -4.1332374 -3.1846927 -410.53549 0 1633700 -410.5355 -410.5355 -0.0045956926 -3.541134 1.0176226 2.5097243 -410.5355 0 1633800 -410.5355 -410.5355 0.36519124 0.5134001 0.27711697 0.30505664 -410.5355 0 1633900 -410.5355 -410.5355 -0.003900945 0.03444918 -0.0089391802 -0.037212835 -410.5355 0 1634000 -410.5355 -410.5355 2.9286599e-05 3.0779556e-05 3.2239375e-05 2.4840867e-05 -410.5355 0 1634100 -410.5355 -410.5355 -2.3844302e-08 -3.4376041e-08 -1.8217973e-08 -1.8938892e-08 -410.5355 0 1634111 -410.5355 -410.5355 -7.1143907e-11 -5.9968872e-09 1.2389243e-09 4.5445312e-09 -410.5355 0 Loop time of 0.409483 on 1 procs for 560 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 = -410.535319344 -410.535497774 -410.535497774 Force two-norm initial, final = 0.466108 9.03811e-12 Force max component initial, final = 0.326948 5.12485e-12 Final line search alpha, max atom move = 1 5.12485e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 85.68 Neigh | 0.0065937 | 0.0065937 | 0.0065937 | 0.0 | 1.61 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03841 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 18 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 : 1634111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634111 -410.50403 -410.50403 142.60257 358.82387 -348.7645 417.74834 -410.50403 0 1634200 -410.50499 -410.50499 5.52752 8.5883857 -7.2972622 15.291436 -410.50499 0 1634300 -410.50499 -410.50499 2.3223221 4.7649588 1.0621536 1.1398539 -410.50499 0 1634400 -410.50499 -410.50499 0.59344399 1.586041 -0.10742644 0.30171737 -410.50499 0 1634500 -410.50499 -410.50499 0.11739979 -0.07033101 0.22179057 0.2007398 -410.50499 0 1634600 -410.50499 -410.50499 -0.02291897 -0.18623594 0.014628083 0.10285095 -410.50499 0 1634700 -410.50499 -410.50499 -0.0010175086 -0.00085315381 -0.0013370924 -0.00086227963 -410.50499 0 1634800 -410.50499 -410.50499 -1.2108924e-06 -4.6791375e-06 -9.105624e-06 1.0152084e-05 -410.50499 0 1634900 -410.50499 -410.50499 -5.673047e-08 -7.9352372e-08 -6.9457484e-08 -2.1381553e-08 -410.50499 0 1634959 -410.50499 -410.50499 -3.2803376e-09 -2.0590644e-09 -1.0374649e-08 2.5927005e-09 -410.50499 0 Loop time of 0.616858 on 1 procs for 848 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 = -410.504027116 -410.504994932 -410.504994932 Force two-norm initial, final = 0.568705 1.1525e-11 Force max component initial, final = 0.357112 8.87274e-12 Final line search alpha, max atom move = 1 8.87274e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 85.11 Neigh | 0.014425 | 0.014425 | 0.014425 | 0.0 | 2.34 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.16 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.13 Other | | 0.05696 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1634959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634959 -410.44658 -410.44658 255.70462 301.71418 -298.59824 763.99792 -410.44658 0 1635000 -410.44926 -410.44926 -13.422225 6.1640102 -35.006947 -11.423739 -410.44926 0 1635100 -410.44944 -410.44944 0.38372267 0.42961292 0.06985529 0.65169979 -410.44944 0 1635200 -410.44944 -410.44944 0.28640605 0.52628313 0.38504536 -0.052110339 -410.44944 0 1635300 -410.44944 -410.44944 0.21468719 -0.0063222908 0.57161102 0.078772835 -410.44944 0 1635400 -410.44944 -410.44944 0.00014447733 -0.00025772285 0.00015355659 0.00053759824 -410.44944 0 1635483 -410.44944 -410.44944 -4.8339597e-05 -7.4867313e-05 -3.8035827e-05 -3.211565e-05 -410.44944 0 Loop time of 0.389716 on 1 procs for 524 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 = -410.44658467 -410.44943652 -410.44943652 Force two-norm initial, final = 0.7752 1.23472e-07 Force max component initial, final = 0.65318 6.40154e-08 Final line search alpha, max atom move = 1 6.40154e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32612 | 0.32612 | 0.32612 | 0.0 | 83.68 Neigh | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.86 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03542 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1635483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635483 -410.36747 -410.36747 343.05386 215.31094 -236.83245 1050.6831 -410.36747 0 1635500 -410.37188 -410.37188 -68.818731 -76.746667 -116.51886 -13.190665 -410.37188 0 1635600 -410.37267 -410.37267 2.8446076 1.790231 0.46569387 6.277898 -410.37267 0 1635700 -410.37268 -410.37268 0.71350231 0.50556245 2.524705 -0.88976048 -410.37268 0 1635800 -410.37268 -410.37268 -0.0022021806 -0.15656267 0.090634986 0.05932114 -410.37268 0 1635897 -410.37268 -410.37268 -0.013202249 -0.01141793 -0.012302524 -0.015886293 -410.37268 0 Loop time of 0.343612 on 1 procs for 414 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 = -410.367465083 -410.372678887 -410.372678887 Force two-norm initial, final = 0.982525 1.97856e-05 Force max component initial, final = 0.898471 1.35815e-05 Final line search alpha, max atom move = 1 1.35815e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26334 | 0.26334 | 0.26334 | 0.0 | 76.64 Neigh | 0.030403 | 0.030403 | 0.030403 | 0.0 | 8.85 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 3.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.11 Other | | 0.03834 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1635897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635897 -410.27353 -410.27353 389.2476 110.90021 -172.61677 1229.4594 -410.27353 0 1635900 -410.27527 -410.27527 960.09314 247.64194 664.20323 1968.4342 -410.27527 0 1636000 -410.2806 -410.2806 -1.3323247 -20.428654 1.2856191 15.146061 -410.2806 0 1636100 -410.28062 -410.28062 -0.89741849 0.79030816 0.41085282 -3.8934165 -410.28062 0 1636200 -410.28062 -410.28062 3.7686857 6.7770457 0.39831434 4.1306971 -410.28062 0 1636300 -410.28062 -410.28062 0.068680629 0.056035789 0.10827148 0.041734614 -410.28062 0 1636400 -410.28062 -410.28062 0.0097939992 0.006600519 0.0094390899 0.013342389 -410.28062 0 1636500 -410.28062 -410.28062 3.2757546e-06 -1.3855129e-05 -6.4190729e-07 2.43243e-05 -410.28062 0 1636600 -410.28062 -410.28062 3.3385421e-07 -3.0194014e-07 -3.5808621e-06 4.8843648e-06 -410.28062 0 1636700 -410.28062 -410.28062 -5.9818957e-09 -3.110144e-09 -8.3678274e-09 -6.4677156e-09 -410.28062 0 Loop time of 0.644568 on 1 procs for 803 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 = -410.273528136 -410.280622392 -410.280622392 Force two-norm initial, final = 1.12142 1.00514e-11 Force max component initial, final = 1.05164 7.16071e-12 Final line search alpha, max atom move = 1 7.16071e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 82.24 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 5.89 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.05508 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 98 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 : 1636700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636700 -410.17125 -410.17125 407.32055 14.296413 -109.80008 1317.4653 -410.17125 0 1636800 -410.17937 -410.17937 -18.760965 14.817825 -10.954468 -60.146251 -410.17937 0 1636900 -410.17939 -410.17939 -0.23717657 -1.0089426 -3.0819893 3.3794022 -410.17939 0 1637000 -410.1794 -410.1794 0.078844405 -0.037117688 0.10051043 0.17314047 -410.1794 0 1637100 -410.1794 -410.1794 -0.0010487593 -0.0044639316 -0.0027363343 0.0040539878 -410.1794 0 1637200 -410.1794 -410.1794 7.2338478e-06 -0.00032935729 0.00026036637 9.0692462e-05 -410.1794 0 1637300 -410.1794 -410.1794 2.9648201e-06 1.5981214e-06 2.1590205e-06 5.1373185e-06 -410.1794 0 1637400 -410.1794 -410.1794 -5.6998522e-09 7.258822e-09 -3.0005203e-08 5.6468246e-09 -410.1794 0 1637405 -410.1794 -410.1794 4.039256e-09 -2.943014e-09 8.0314433e-09 7.0293388e-09 -410.1794 0 Loop time of 0.575499 on 1 procs for 705 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 = -410.171253852 -410.179395165 -410.179395165 Force two-norm initial, final = 1.19403 1.45193e-11 Force max component initial, final = 1.12727 6.87455e-12 Final line search alpha, max atom move = 1 6.87455e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 80.50 Neigh | 0.040891 | 0.040891 | 0.040891 | 0.0 | 7.11 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 3.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.12 Other | | 0.05136 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1637405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637405 -410.06658 -410.06658 424.6838 -44.111617 -48.614331 1366.7773 -410.06658 0 1637500 -410.07514 -410.07514 19.231131 7.7619445 11.546541 38.384909 -410.07514 0 1637600 -410.07515 -410.07515 -1.5898226 -3.3066263 -1.9130664 0.45022503 -410.07515 0 1637700 -410.07516 -410.07516 -0.51400702 -1.7033124 -0.51103361 0.67232498 -410.07516 0 1637800 -410.07516 -410.07516 -0.90817712 -1.1176195 -0.60802788 -0.99888396 -410.07516 0 1637900 -410.07516 -410.07516 0.032033195 0.012837344 0.05052769 0.032734552 -410.07516 0 1638000 -410.07516 -410.07516 0.0030423084 0.0068167706 -0.00021205866 0.0025222134 -410.07516 0 1638100 -410.07516 -410.07516 0.00010182034 0.00023458747 2.2638023e-06 6.860974e-05 -410.07516 0 1638195 -410.07516 -410.07516 2.0417944e-06 2.3487418e-06 9.471213e-07 2.8295202e-06 -410.07516 0 Loop time of 0.61236 on 1 procs for 790 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 = -410.066576595 -410.075157248 -410.075157248 Force two-norm initial, final = 1.2364 3.26052e-09 Force max component initial, final = 1.16985 2.42131e-09 Final line search alpha, max atom move = 1 2.42131e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5077 | 0.5077 | 0.5077 | 0.0 | 82.91 Neigh | 0.02801 | 0.02801 | 0.02801 | 0.0 | 4.57 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.29 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.05562 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1638195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638195 -409.96554 -409.96554 444.29534 -60.366004 4.9970058 1388.255 -409.96554 0 1638200 -409.97171 -409.97171 -319.31558 -188.64752 -317.35369 -451.94554 -409.97171 0 1638300 -409.974 -409.974 -4.6642169 -4.7349331 -1.3623466 -7.895371 -409.974 0 1638400 -409.97401 -409.97401 -1.5545906 -2.056394 -0.38384139 -2.2235363 -409.97401 0 1638500 -409.97401 -409.97401 -0.3739887 -0.34156032 -0.34869892 -0.43170686 -409.97401 0 1638600 -409.97401 -409.97401 -0.010062152 0.21825754 -0.17738988 -0.071054118 -409.97401 0 1638700 -409.97401 -409.97401 -0.00023847291 0.00094225297 0.0061663992 -0.0078240709 -409.97401 0 1638800 -409.97401 -409.97401 -2.0721602e-06 -0.00057338638 0.00013460142 0.00043256848 -409.97401 0 1638900 -409.97401 -409.97401 -1.9021187e-08 1.9230173e-08 -1.1135977e-07 3.5066038e-08 -409.97401 0 1638998 -409.97401 -409.97401 -8.9124471e-09 -2.9240655e-09 -1.4284903e-08 -9.5283725e-09 -409.97401 0 Loop time of 0.936717 on 1 procs for 803 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 = -409.965539961 -409.974012642 -409.974012642 Force two-norm initial, final = 1.25277 1.72184e-11 Force max component initial, final = 1.18864 1.22351e-11 Final line search alpha, max atom move = 1 1.22351e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77457 | 0.77457 | 0.77457 | 0.0 | 82.69 Neigh | 0.027021 | 0.027021 | 0.027021 | 0.0 | 2.88 Comm | 0.038123 | 0.038123 | 0.038123 | 0.0 | 4.07 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.09611 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 67 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 : 1638998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638998 -409.87317 -409.87317 440.40148 -66.535932 37.595163 1350.1452 -409.87317 0 1639000 -409.87372 -409.87372 33.494039 134.3507 142.7103 -176.57888 -409.87372 0 1639100 -409.88082 -409.88082 9.8354031 0.30339565 0.2020136 29.0008 -409.88082 0 1639200 -409.88082 -409.88082 1.0126109 1.6840245 2.7229244 -1.3691162 -409.88082 0 1639300 -409.88082 -409.88082 0.034559845 0.044484341 0.15758301 -0.098387819 -409.88082 0 1639400 -409.88082 -409.88082 -0.00098887553 -0.0055788994 -0.004840402 0.0074526749 -409.88082 0 1639500 -409.88082 -409.88082 -1.4392861e-05 -9.1255735e-06 -1.9929253e-05 -1.4123756e-05 -409.88082 0 1639600 -409.88082 -409.88082 -3.0057305e-08 -6.1213434e-08 -4.4880947e-08 1.5922468e-08 -409.88082 0 1639631 -409.88082 -409.88082 -3.5128912e-09 -7.5081597e-09 -1.2896742e-10 -2.9015464e-09 -409.88082 0 Loop time of 0.654939 on 1 procs for 633 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 = -409.873166005 -409.880822346 -409.880822346 Force two-norm initial, final = 1.21593 8.12571e-12 Force max component initial, final = 1.15645 6.43462e-12 Final line search alpha, max atom move = 1 6.43462e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5242 | 0.5242 | 0.5242 | 0.0 | 80.04 Neigh | 0.047179 | 0.047179 | 0.047179 | 0.0 | 7.20 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.58 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.06591 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15684 ave 15684 max 15684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15684 Ave neighs/atom = 135.207 Neighbor list builds = 72 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 : 1639631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639631 -409.79173 -409.79173 391.04026 -98.848175 40.761309 1231.2076 -409.79173 0 1639700 -409.79782 -409.79782 -25.849057 -0.30829398 -32.030795 -45.208083 -409.79782 0 1639800 -409.79792 -409.79792 -3.2333026 -5.1480262 -0.6523475 -3.8995342 -409.79792 0 1639900 -409.79792 -409.79792 0.06800454 0.3556891 -0.18919181 0.037516323 -409.79792 0 1640000 -409.79792 -409.79792 -0.45363703 -2.2744647 1.1766115 -0.26305786 -409.79792 0 1640100 -409.79792 -409.79792 0.00053029996 0.0023492885 0.005422632 -0.0061810206 -409.79792 0 1640200 -409.79792 -409.79792 -0.0017689746 -0.0016847765 -0.0022146754 -0.001407472 -409.79792 0 1640300 -409.79792 -409.79792 4.551125e-07 2.4840059e-05 -3.5945421e-05 1.2470699e-05 -409.79792 0 1640356 -409.79792 -409.79792 8.1080784e-08 2.3147487e-07 2.0417852e-08 -8.6503709e-09 -409.79792 0 Loop time of 0.557208 on 1 procs for 725 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 = -409.791728738 -409.797919919 -409.797919919 Force two-norm initial, final = 1.10953 1.62076e-09 Force max component initial, final = 1.05497 3.72242e-10 Final line search alpha, max atom move = 1 3.72242e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46766 | 0.46766 | 0.46766 | 0.0 | 83.93 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.38 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05189 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1640356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640356 -409.72089 -409.72089 314.12127 -142.97206 27.298845 1058.037 -409.72089 0 1640400 -409.72531 -409.72531 104.71827 153.78165 21.031084 139.34207 -409.72531 0 1640500 -409.72544 -409.72544 2.8077054 -0.94527829 6.3991794 2.9692152 -409.72544 0 1640600 -409.72544 -409.72544 1.1593852 1.400622 2.4425336 -0.36499986 -409.72544 0 1640700 -409.72544 -409.72544 0.94919624 0.40664066 1.7613613 0.67958677 -409.72544 0 1640800 -409.72544 -409.72544 -0.038581424 0.27789018 -0.25770449 -0.13592997 -409.72544 0 1640900 -409.72544 -409.72544 -0.004087393 0.0015854935 -0.0016502877 -0.012197385 -409.72544 0 1641000 -409.72544 -409.72544 -0.00018752922 -0.0013790669 3.5392053e-05 0.00078108719 -409.72544 0 1641100 -409.72544 -409.72544 6.2987989e-06 1.117202e-05 3.1430631e-06 4.581314e-06 -409.72544 0 1641200 -409.72544 -409.72544 2.9056479e-10 4.627514e-09 -3.2491628e-09 -5.0665678e-10 -409.72544 0 1641220 -409.72544 -409.72544 3.944991e-09 2.6216812e-08 9.3794322e-09 -2.3761271e-08 -409.72544 0 Loop time of 0.8523 on 1 procs for 864 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 = -409.720892485 -409.725439915 -409.725439915 Force two-norm initial, final = 0.958404 3.19111e-11 Force max component initial, final = 0.906897 2.24815e-11 Final line search alpha, max atom move = 1 2.24815e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70339 | 0.70339 | 0.70339 | 0.0 | 82.53 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 3.76 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 2.68 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.09299 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15692 ave 15692 max 15692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15692 Ave neighs/atom = 135.276 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 : 1641220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641220 -409.65991 -409.65991 250.92176 -143.93566 18.694176 878.00678 -409.65991 0 1641300 -409.66305 -409.66305 0.22623635 9.8085655 -6.2794556 -2.8504008 -409.66305 0 1641400 -409.66307 -409.66307 2.7471951 3.4781345 2.6996439 2.0638068 -409.66307 0 1641500 -409.66307 -409.66307 -0.0068811749 0.032961486 0.0084705786 -0.062075589 -409.66307 0 1641600 -409.66307 -409.66307 -0.00012031612 0.02644837 0.017731304 -0.044540622 -409.66307 0 1641677 -409.66307 -409.66307 1.4975331e-06 -1.1348406e-06 8.0266785e-06 -2.3992385e-06 -409.66307 0 Loop time of 0.373318 on 1 procs for 457 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.659906113 -409.663066986 -409.663066986 Force two-norm initial, final = 0.798845 6.99939e-08 Force max component initial, final = 0.752791 2.27042e-08 Final line search alpha, max atom move = 1 2.27042e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30066 | 0.30066 | 0.30066 | 0.0 | 80.54 Neigh | 0.025647 | 0.025647 | 0.025647 | 0.0 | 6.87 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 3.38 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.12 Other | | 0.03389 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15693 ave 15693 max 15693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15693 Ave neighs/atom = 135.284 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 : 1641677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641677 -409.60901 -409.60901 211.24265 -91.969892 18.937685 706.76014 -409.60901 0 1641700 -409.61094 -409.61094 -19.207504 -5.7764919 -12.039296 -39.806725 -409.61094 0 1641800 -409.61109 -409.61109 0.70353508 -6.6641405 1.6798115 7.0949343 -409.61109 0 1641900 -409.61109 -409.61109 -1.6125279 2.3021351 -2.5673343 -4.5723844 -409.61109 0 1642000 -409.61109 -409.61109 -1.5973042 -0.61421156 -0.10445991 -4.0732411 -409.61109 0 1642100 -409.61109 -409.61109 -0.57179777 0.044898035 -1.155016 -0.60527538 -409.61109 0 1642200 -409.61109 -409.61109 -0.00068359049 0.0014249581 -0.0025182584 -0.00095747115 -409.61109 0 1642300 -409.61109 -409.61109 -6.2770613e-05 -9.2331557e-05 -7.3838592e-05 -2.2141689e-05 -409.61109 0 1642400 -409.61109 -409.61109 2.2079604e-06 1.3345017e-06 3.1060787e-06 2.1833007e-06 -409.61109 0 1642489 -409.61109 -409.61109 -1.9185638e-09 -1.9157405e-09 -3.542275e-09 -2.9767581e-10 -409.61109 0 Loop time of 0.611138 on 1 procs for 812 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 = -409.609006791 -409.61109494 -409.61109494 Force two-norm initial, final = 0.640884 4.16158e-12 Force max component initial, final = 0.606103 3.03829e-12 Final line search alpha, max atom move = 1 3.03829e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51528 | 0.51528 | 0.51528 | 0.0 | 84.31 Neigh | 0.017898 | 0.017898 | 0.017898 | 0.0 | 2.93 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 3.20 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05752 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 1642489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642489 -409.56909 -409.56909 176.33662 -27.13485 19.08278 537.06194 -409.56909 0 1642500 -409.57014 -409.57014 33.652686 17.492069 34.665568 48.800421 -409.57014 0 1642600 -409.57033 -409.57033 0.042582501 0.017304749 -0.39784119 0.50828395 -409.57033 0 1642700 -409.57033 -409.57033 0.21031508 1.2279513 -0.14263081 -0.45437522 -409.57033 0 1642800 -409.57033 -409.57033 0.07398679 0.18952739 -0.20312187 0.23555484 -409.57033 0 1642900 -409.57033 -409.57033 0.053242615 0.049992029 0.044738504 0.064997311 -409.57033 0 1643000 -409.57033 -409.57033 0.00031764433 0.00034958937 0.00025023835 0.00035310526 -409.57033 0 1643100 -409.57033 -409.57033 3.9824124e-06 5.5980939e-06 2.5875015e-06 3.7616418e-06 -409.57033 0 1643200 -409.57033 -409.57033 -5.1697575e-08 -3.9765816e-08 -4.0415981e-08 -7.4910927e-08 -409.57033 0 1643219 -409.57033 -409.57033 6.753345e-09 -2.7100545e-09 1.6853939e-08 6.1161511e-09 -409.57033 0 Loop time of 0.559822 on 1 procs for 730 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 = -409.569091817 -409.570334608 -409.570334608 Force two-norm initial, final = 0.484593 2.00042e-11 Force max component initial, final = 0.460663 1.44586e-11 Final line search alpha, max atom move = 1 1.44586e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47 | 0.47 | 0.47 | 0.0 | 83.95 Neigh | 0.018345 | 0.018345 | 0.018345 | 0.0 | 3.28 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.25 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.05244 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1643219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643219 -409.54125 -409.54125 127.85006 9.1991372 12.596155 361.75489 -409.54125 0 1643300 -409.54184 -409.54184 1.3337922 1.1512171 1.4364012 1.4137584 -409.54184 0 1643400 -409.54184 -409.54184 -0.13363799 0.31430077 0.93295301 -1.6481678 -409.54184 0 1643500 -409.54184 -409.54184 -0.013873665 -0.078585345 -0.14717601 0.18414036 -409.54184 0 1643600 -409.54184 -409.54184 -0.069001928 -0.083899837 -0.094466028 -0.028639919 -409.54184 0 1643700 -409.54184 -409.54184 -4.1117368e-06 -2.1276131e-05 3.2119485e-05 -2.3178564e-05 -409.54184 0 1643747 -409.54184 -409.54184 8.313023e-08 1.1955113e-06 -4.5895567e-07 -4.8716496e-07 -409.54184 0 Loop time of 0.400617 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 = -409.541249484 -409.541838022 -409.541838022 Force two-norm initial, final = 0.326678 5.54877e-09 Force max component initial, final = 0.310345 1.02704e-09 Final line search alpha, max atom move = 1 1.02704e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33504 | 0.33504 | 0.33504 | 0.0 | 83.63 Neigh | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.56 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 3.30 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.13 Other | | 0.03751 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1643747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643747 -409.52661 -409.52661 66.16559 14.457157 0.69704725 183.34256 -409.52661 0 1643800 -409.52677 -409.52677 0.34762004 -4.4205371 -7.7122774 13.175675 -409.52677 0 1643900 -409.52677 -409.52677 -0.75735426 -0.16404279 -1.4286017 -0.67941828 -409.52677 0 1644000 -409.52677 -409.52677 -0.42864027 -0.61025023 -0.47217949 -0.2034911 -409.52677 0 1644100 -409.52677 -409.52677 0.080267914 0.41790777 -0.15728434 -0.019819685 -409.52677 0 1644200 -409.52677 -409.52677 0.015983557 0.0080271822 0.023414303 0.016509185 -409.52677 0 1644300 -409.52677 -409.52677 6.8574372e-06 -0.00011437751 -9.5161257e-05 0.00023011108 -409.52677 0 1644400 -409.52677 -409.52677 -1.0663139e-06 -8.7264648e-07 -1.391146e-06 -9.3514908e-07 -409.52677 0 1644500 -409.52677 -409.52677 -3.0372934e-08 -2.8636189e-07 1.6285411e-07 3.2388979e-08 -409.52677 0 1644550 -409.52677 -409.52677 -5.264205e-09 -5.753629e-09 5.9625763e-10 -1.0635244e-08 -409.52677 0 Loop time of 0.607845 on 1 procs for 803 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 = -409.526610543 -409.526773713 -409.526773713 Force two-norm initial, final = 0.166468 1.36763e-11 Force max component initial, final = 0.157307 9.12501e-12 Final line search alpha, max atom move = 1 9.12501e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5207 | 0.5207 | 0.5207 | 0.0 | 85.66 Neigh | 0.0084107 | 0.0084107 | 0.0084107 | 0.0 | 1.38 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 3.21 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05833 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1644550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644550 -409.52603 -409.52603 3.168669 13.125894 -12.493388 8.8735014 -409.52603 0 1644600 -409.52603 -409.52603 2.6736741 1.9883461 0.63714195 5.3955342 -409.52603 0 1644700 -409.52604 -409.52604 0.74634935 0.15870245 0.78471368 1.2956319 -409.52604 0 1644800 -409.52604 -409.52604 0.69856572 -0.26510324 1.2593922 1.1014082 -409.52604 0 1644900 -409.52604 -409.52604 0.19236526 -0.073099724 0.36592809 0.28426743 -409.52604 0 1645000 -409.52604 -409.52604 -6.1640696e-05 -9.5628384e-05 -6.3373911e-05 -2.5919791e-05 -409.52604 0 1645100 -409.52604 -409.52604 7.4933869e-07 8.3108023e-07 5.8257845e-07 8.343574e-07 -409.52604 0 1645136 -409.52604 -409.52604 -1.3461294e-08 -1.157841e-08 -1.7308496e-08 -1.1496976e-08 -409.52604 0 Loop time of 0.710013 on 1 procs for 586 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 = -409.526025613 -409.526035263 -409.526035263 Force two-norm initial, final = 0.0218106 2.25232e-11 Force max component initial, final = 0.0112627 1.48518e-11 Final line search alpha, max atom move = 1 1.48518e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61622 | 0.61622 | 0.61622 | 0.0 | 86.79 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.30 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 1.94 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.07718 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1645136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645136 -409.53942 -409.53942 -59.851449 8.8225462 -26.04896 -162.32793 -409.53942 0 1645200 -409.53955 -409.53955 5.5750282 7.0152246 5.5800428 4.1298172 -409.53955 0 1645300 -409.53956 -409.53956 1.3907436 1.0870534 1.1758828 1.9092945 -409.53956 0 1645400 -409.53956 -409.53956 0.55105016 -0.0050272411 0.88352063 0.7746571 -409.53956 0 1645500 -409.53956 -409.53956 0.038318597 0.072400848 0.017724768 0.024830176 -409.53956 0 1645600 -409.53956 -409.53956 0.00019247188 -0.0029095278 0.00060201359 0.0028849298 -409.53956 0 1645700 -409.53956 -409.53956 8.9698597e-05 0.00011718606 7.2520659e-05 7.9389069e-05 -409.53956 0 1645800 -409.53956 -409.53956 1.0015815e-06 9.6468663e-07 2.0009858e-06 3.9071943e-08 -409.53956 0 1645900 -409.53956 -409.53956 -1.9230537e-08 -1.4907533e-08 -2.600659e-08 -1.6777489e-08 -409.53956 0 1645903 -409.53956 -409.53956 -6.596045e-09 -9.7726714e-09 -3.8494864e-09 -6.1659771e-09 -409.53956 0 Loop time of 0.682137 on 1 procs for 767 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.539422169 -409.539555939 -409.539555939 Force two-norm initial, final = 0.149 1.09998e-11 Force max component initial, final = 0.139286 8.38485e-12 Final line search alpha, max atom move = 1 8.38485e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57324 | 0.57324 | 0.57324 | 0.0 | 84.04 Neigh | 0.016419 | 0.016419 | 0.016419 | 0.0 | 2.41 Comm | 0.029461 | 0.029461 | 0.029461 | 0.0 | 4.32 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06217 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1645903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645903 -409.5658 -409.5658 -122.53478 5.0610571 -38.913265 -333.75214 -409.5658 0 1646000 -409.56633 -409.56633 3.1995463 8.8147074 0.90515313 -0.12122171 -409.56633 0 1646100 -409.56633 -409.56633 1.7521026 3.8021692 1.4929696 -0.038831112 -409.56633 0 1646200 -409.56633 -409.56633 0.43717103 -0.058141861 1.2029177 0.16673724 -409.56633 0 1646300 -409.56633 -409.56633 -0.19347712 -0.23860687 -0.31801183 -0.023812672 -409.56633 0 1646400 -409.56633 -409.56633 -0.00013104481 0.00016802334 -0.00032595992 -0.00023519786 -409.56633 0 1646436 -409.56633 -409.56633 -0.00084060971 -0.00065639135 -0.00085058604 -0.0010148518 -409.56633 0 Loop time of 0.437063 on 1 procs for 533 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 = -409.56580405 -409.566333471 -409.566333471 Force two-norm initial, final = 0.303006 1.27667e-06 Force max component initial, final = 0.28636 8.70741e-07 Final line search alpha, max atom move = 1 8.70741e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 83.80 Neigh | 0.012472 | 0.012472 | 0.012472 | 0.0 | 2.85 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 3.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.14 Other | | 0.04343 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1646436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646436 -409.60409 -409.60409 -174.71422 27.492362 -46.307484 -505.32755 -409.60409 0 1646500 -409.60524 -409.60524 -32.27037 6.3194502 -43.895666 -59.234895 -409.60524 0 1646600 -409.60526 -409.60526 0.82291768 0.025704029 0.8047169 1.6383321 -409.60526 0 1646700 -409.60526 -409.60526 0.032724602 -0.081704167 0.11159249 0.068285485 -409.60526 0 1646800 -409.60526 -409.60526 -0.0020854561 -0.014873822 0.008686281 -6.8827039e-05 -409.60526 0 1646817 -409.60526 -409.60526 0.0032212962 0.061120735 -0.053353747 0.0018969002 -409.60526 0 Loop time of 0.295329 on 1 procs for 381 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 = -409.60409044 -409.605264993 -409.605264993 Force two-norm initial, final = 0.456869 7.0236e-05 Force max component initial, final = 0.43352 5.24239e-05 Final line search alpha, max atom move = 1 5.24239e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.237 | 0.237 | 0.237 | 0.0 | 80.25 Neigh | 0.021168 | 0.021168 | 0.021168 | 0.0 | 7.17 Comm | 0.010054 | 0.010054 | 0.010054 | 0.0 | 3.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.13 Other | | 0.02667 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1646817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646817 -409.65365 -409.65365 -214.96056 78.422602 -44.765862 -678.53843 -409.65365 0 1646900 -409.6557 -409.6557 -0.70952907 13.899092 -14.837193 -1.1904864 -409.6557 0 1647000 -409.65571 -409.65571 -1.3984938 -2.6444815 -1.713663 0.16266317 -409.65571 0 1647100 -409.65571 -409.65571 0.0092160495 -0.0037676114 0.072923895 -0.041508135 -409.65571 0 1647200 -409.65571 -409.65571 0.0012532887 -0.0049071278 -0.0013810566 0.01004805 -409.65571 0 1647300 -409.65571 -409.65571 -0.00021329393 -0.00029367746 -0.00019718217 -0.00014902215 -409.65571 0 1647400 -409.65571 -409.65571 1.4900858e-07 3.2520848e-07 8.620153e-07 -7.4019804e-07 -409.65571 0 1647484 -409.65571 -409.65571 5.8958236e-09 1.5437838e-08 -1.404965e-08 1.6299282e-08 -409.65571 0 Loop time of 0.520936 on 1 procs for 667 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 = -409.653651127 -409.655709258 -409.655709258 Force two-norm initial, final = 0.613316 5.20818e-11 Force max component initial, final = 0.582017 1.39815e-11 Final line search alpha, max atom move = 1 1.39815e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4256 | 0.4256 | 0.4256 | 0.0 | 81.70 Neigh | 0.028328 | 0.028328 | 0.028328 | 0.0 | 5.44 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 3.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.04869 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1647484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647484 -409.71435 -409.71435 -256.20355 122.80834 -38.667589 -852.75139 -409.71435 0 1647500 -409.71717 -409.71717 -209.02281 -240.20225 -227.97333 -158.89287 -409.71717 0 1647600 -409.71754 -409.71754 -5.8652032 -12.523296 20.65879 -25.731103 -409.71754 0 1647700 -409.71755 -409.71755 0.51594961 1.0632679 0.40698816 0.077592789 -409.71755 0 1647800 -409.71755 -409.71755 0.0017455954 0.12080445 -0.19317422 0.077606551 -409.71755 0 1647900 -409.71755 -409.71755 2.9601503e-05 1.9818284e-05 6.0808894e-05 8.1773316e-06 -409.71755 0 1648000 -409.71755 -409.71755 -9.4341266e-08 -1.990573e-06 1.5535668e-06 1.5398248e-07 -409.71755 0 1648078 -409.71755 -409.71755 -4.6660373e-10 3.3762906e-09 2.7771873e-09 -7.5532891e-09 -409.71755 0 Loop time of 0.788355 on 1 procs for 594 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 = -409.714351917 -409.71755168 -409.71755168 Force two-norm initial, final = 0.770765 1.22237e-11 Force max component initial, final = 0.731291 6.47809e-12 Final line search alpha, max atom move = 1 6.47809e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60137 | 0.60137 | 0.60137 | 0.0 | 76.28 Neigh | 0.039331 | 0.039331 | 0.039331 | 0.0 | 4.99 Comm | 0.03109 | 0.03109 | 0.03109 | 0.0 | 3.94 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.08 Other | | 0.1158 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 98 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 : 1648078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648078 -409.78656 -409.78656 -311.0272 124.31087 -37.78168 -1019.6108 -409.78656 0 1648100 -409.79074 -409.79074 0.57309045 -1.9025376 -4.0803321 7.7021411 -409.79074 0 1648200 -409.79115 -409.79115 -2.3009134 -1.704821 -6.2583202 1.060401 -409.79115 0 1648300 -409.79115 -409.79115 -1.524403 -1.9647604 -2.5403639 -0.068084581 -409.79115 0 1648400 -409.79116 -409.79116 -1.6958596 -1.5891088 -3.6267315 0.12826155 -409.79116 0 1648500 -409.79116 -409.79116 -0.022473014 -0.01250734 -0.087373462 0.03246176 -409.79116 0 1648600 -409.79116 -409.79116 0.055769812 0.044723192 0.065684739 0.056901505 -409.79116 0 1648626 -409.79116 -409.79116 0.042952209 0.060912047 0.034852588 0.033091992 -409.79116 0 Loop time of 0.538923 on 1 procs for 548 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 = -409.786562135 -409.79115566 -409.79115566 Force two-norm initial, final = 0.918103 6.67723e-05 Force max component initial, final = 0.874157 5.21977e-05 Final line search alpha, max atom move = 1 5.21977e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42463 | 0.42463 | 0.42463 | 0.0 | 78.79 Neigh | 0.043613 | 0.043613 | 0.043613 | 0.0 | 8.09 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 4.50 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.11 Other | | 0.04576 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1648626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648626 -409.87102 -409.87102 -375.01161 83.281854 -43.830258 -1164.4864 -409.87102 0 1648700 -409.87712 -409.87712 -5.612955 -9.7609019 -3.859881 -3.2180821 -409.87712 0 1648800 -409.87714 -409.87714 -3.4208043 -4.2469441 -3.305617 -2.7098517 -409.87714 0 1648900 -409.87715 -409.87715 -0.91472607 -1.0175321 -1.4279108 -0.29873541 -409.87715 0 1649000 -409.87715 -409.87715 -0.042767379 0.10364126 -0.26761217 0.035668778 -409.87715 0 1649100 -409.87715 -409.87715 -0.00023984059 -0.0030927714 0.00016173479 0.0022115149 -409.87715 0 1649200 -409.87715 -409.87715 -3.1424651e-05 -5.105572e-05 -2.3997395e-05 -1.9220838e-05 -409.87715 0 1649267 -409.87715 -409.87715 7.4262088e-09 -9.9594188e-09 3.2132491e-08 1.0555424e-10 -409.87715 0 Loop time of 0.53708 on 1 procs for 641 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 = -409.871024525 -409.877146038 -409.877146038 Force two-norm initial, final = 1.04459 6.51245e-11 Force max component initial, final = 0.998053 2.75307e-11 Final line search alpha, max atom move = 1 2.75307e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43374 | 0.43374 | 0.43374 | 0.0 | 80.76 Neigh | 0.032886 | 0.032886 | 0.032886 | 0.0 | 6.12 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 3.42 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.05134 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 1649267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649267 -409.96802 -409.96802 -422.22004 42.713164 -41.391248 -1267.982 -409.96802 0 1649300 -409.97501 -409.97501 44.042255 57.94069 50.687006 23.49907 -409.97501 0 1649400 -409.97549 -409.97549 -8.1998282 -4.4768107 -10.081762 -10.040912 -409.97549 0 1649500 -409.97549 -409.97549 -1.1009393 -1.1832419 -0.60607967 -1.5134965 -409.97549 0 1649600 -409.97549 -409.97549 0.01806655 -0.016756648 0.023821946 0.047134352 -409.97549 0 1649700 -409.97549 -409.97549 5.2272448e-06 -1.680094e-05 -2.7255985e-05 5.9738659e-05 -409.97549 0 1649773 -409.97549 -409.97549 -1.6496643e-08 -2.6642781e-08 -1.8785285e-08 -4.0618643e-09 -409.97549 0 Loop time of 0.45862 on 1 procs for 506 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 = -409.968015155 -409.975492903 -409.975492903 Force two-norm initial, final = 1.1369 3.80812e-11 Force max component initial, final = 1.08636 2.28133e-11 Final line search alpha, max atom move = 1 2.28133e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36118 | 0.36118 | 0.36118 | 0.0 | 78.75 Neigh | 0.03589 | 0.03589 | 0.03589 | 0.0 | 7.83 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 3.57 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.13 Other | | 0.0445 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1649773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649773 -410.07582 -410.07582 -433.14165 27.467764 -14.13263 -1312.7601 -410.07582 0 1649800 -410.08365 -410.08365 -32.653678 -61.688516 -45.776819 9.5043014 -410.08365 0 1649900 -410.08411 -410.08411 -15.992508 -24.576314 -5.0135251 -18.387684 -410.08411 0 1650000 -410.08412 -410.08412 0.19529226 2.2396379 0.58248776 -2.2362489 -410.08412 0 1650100 -410.08412 -410.08412 0.24166 0.29200081 0.22028873 0.21269048 -410.08412 0 1650200 -410.08412 -410.08412 -0.0079763765 -0.0031795921 -0.0020194725 -0.018730065 -410.08412 0 1650300 -410.08412 -410.08412 -0.00043450663 0.0015067485 -0.00026277688 -0.0025474915 -410.08412 0 1650358 -410.08412 -410.08412 -6.597334e-05 -3.0245262e-06 -0.000195129 2.3350776e-07 -410.08412 0 Loop time of 0.484051 on 1 procs for 585 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 = -410.075824897 -410.084119774 -410.084119774 Force two-norm initial, final = 1.17863 1.97737e-07 Force max component initial, final = 1.12427 1.67047e-07 Final line search alpha, max atom move = 1 1.67047e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 80.05 Neigh | 0.03342 | 0.03342 | 0.03342 | 0.0 | 6.90 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.13 Other | | 0.04566 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1650358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650358 -410.18993 -410.18993 -409.65552 21.759475 37.584265 -1288.3103 -410.18993 0 1650400 -410.19778 -410.19778 31.405783 21.857012 36.874067 35.48627 -410.19778 0 1650500 -410.19825 -410.19825 8.6283213 -7.9089426 23.909542 9.8843642 -410.19825 0 1650600 -410.19826 -410.19826 -3.4634228 3.117358 -5.1198661 -8.3877604 -410.19826 0 1650700 -410.19826 -410.19826 0.29949932 1.9894116 0.16345822 -1.2543719 -410.19826 0 1650800 -410.19826 -410.19826 0.027218531 -0.04376105 -0.15436141 0.27977805 -410.19826 0 1650900 -410.19826 -410.19826 0.0023261881 -0.0072285016 -0.0032553399 0.017462406 -410.19826 0 1650947 -410.19826 -410.19826 -0.0001675837 -0.00053992122 0.00042592717 -0.00038875703 -410.19826 0 Loop time of 0.537712 on 1 procs for 589 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 = -410.18992735 -410.198262078 -410.198262078 Force two-norm initial, final = 1.1602 2.56639e-06 Force max component initial, final = 1.10289 5.25237e-07 Final line search alpha, max atom move = 1 5.25237e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41438 | 0.41438 | 0.41438 | 0.0 | 77.06 Neigh | 0.051406 | 0.051406 | 0.051406 | 0.0 | 9.56 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 3.65 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05149 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 118 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 : 1650947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650947 -410.3034 -410.3034 -363.6468 -0.041558897 102.70777 -1193.6066 -410.3034 0 1651000 -410.31061 -410.31061 -16.269662 -15.413627 -68.739947 35.344588 -410.31061 0 1651100 -410.31094 -410.31094 -2.6707349 -2.3996358 -2.2639384 -3.3486305 -410.31094 0 1651200 -410.31094 -410.31094 1.2942558 1.2019818 -0.049998262 2.7307839 -410.31094 0 1651300 -410.31094 -410.31094 0.11592738 4.4689447 -3.6753754 -0.44578714 -410.31094 0 1651400 -410.31094 -410.31094 -0.02828268 0.086932225 -0.20934057 0.03756031 -410.31094 0 1651500 -410.31094 -410.31094 -0.0066370431 -0.0043906869 -0.0085697493 -0.0069506932 -410.31094 0 1651600 -410.31094 -410.31094 -3.2740969e-05 -5.103902e-05 -2.1746148e-05 -2.5437737e-05 -410.31094 0 1651700 -410.31094 -410.31094 -3.8889294e-06 -3.7862597e-06 -3.7569491e-06 -4.1235792e-06 -410.31094 0 1651800 -410.31094 -410.31094 8.6003532e-09 1.0825402e-08 7.1213493e-09 7.8543079e-09 -410.31094 0 1651829 -410.31094 -410.31094 -2.7387207e-09 -3.0476236e-09 -3.4524485e-09 -1.7160899e-09 -410.31094 0 Loop time of 0.709208 on 1 procs for 882 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 = -410.303401012 -410.310942508 -410.310942508 Force two-norm initial, final = 1.08171 4.82458e-12 Force max component initial, final = 1.02146 2.95341e-12 Final line search alpha, max atom move = 1 2.95341e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5804 | 0.5804 | 0.5804 | 0.0 | 81.84 Neigh | 0.033819 | 0.033819 | 0.033819 | 0.0 | 4.77 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 3.42 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.13 Other | | 0.06964 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 1651829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651829 -410.40799 -410.40799 -304.32989 -49.028481 170.66703 -1034.6282 -410.40799 0 1651900 -410.41391 -410.41391 13.76835 15.382395 35.037944 -9.1152888 -410.41391 0 1652000 -410.41399 -410.41399 -10.879314 -3.479812 -21.676402 -7.4817291 -410.41399 0 1652100 -410.414 -410.414 -2.2223321 -0.97488096 -0.36980868 -5.3223065 -410.414 0 1652200 -410.41401 -410.41401 0.60650714 0.38569305 0.64839966 0.7854287 -410.41401 0 1652300 -410.41401 -410.41401 -0.13290325 -0.33582065 0.11860127 -0.18149036 -410.41401 0 1652400 -410.41401 -410.41401 -8.1753743e-05 0.0069637547 -0.0082994961 0.0010904801 -410.41401 0 1652500 -410.41401 -410.41401 1.1888584e-05 1.6746146e-05 1.2720243e-05 6.199363e-06 -410.41401 0 1652600 -410.41401 -410.41401 -6.2460658e-08 -5.9396671e-07 5.2207092e-07 -1.1548618e-07 -410.41401 0 1652656 -410.41401 -410.41401 -1.7275526e-08 -3.1974638e-10 -9.1925968e-09 -4.2314234e-08 -410.41401 0 Loop time of 0.729054 on 1 procs for 827 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 = -410.407986241 -410.414005425 -410.414005425 Force two-norm initial, final = 0.950505 3.97298e-11 Force max component initial, final = 0.885141 3.621e-11 Final line search alpha, max atom move = 1 3.621e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57143 | 0.57143 | 0.57143 | 0.0 | 78.38 Neigh | 0.059356 | 0.059356 | 0.059356 | 0.0 | 8.14 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 3.67 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.13 Other | | 0.07047 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 128 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 : 1652656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652656 -410.49539 -410.49539 -236.64056 -121.46206 234.3901 -822.84971 -410.49539 0 1652700 -410.49932 -410.49932 17.049888 -152.44784 25.639155 177.95835 -410.49932 0 1652800 -410.49945 -410.49945 -0.91940368 -2.137246 -1.0665788 0.44561374 -410.49945 0 1652900 -410.49945 -410.49945 -1.4222653 0.55381064 -5.4268378 0.60623124 -410.49945 0 1653000 -410.49945 -410.49945 -0.35176552 -1.3544712 0.034643979 0.26453062 -410.49945 0 1653100 -410.49945 -410.49945 -0.014476602 0.035426856 -0.0048710524 -0.07398561 -410.49945 0 1653200 -410.49945 -410.49945 -0.0072251065 -0.0088359121 -0.0080579262 -0.0047814811 -410.49945 0 1653300 -410.49945 -410.49945 -1.8479177e-05 -5.8095884e-05 0.00012247018 -0.00011981183 -410.49945 0 1653400 -410.49945 -410.49945 1.9843698e-06 -1.1273063e-05 8.6132521e-06 8.61292e-06 -410.49945 0 1653500 -410.49945 -410.49945 2.8675178e-08 1.8517867e-08 7.6633427e-08 -9.1257596e-09 -410.49945 0 1653515 -410.49945 -410.49945 -3.5068763e-08 -4.2510721e-08 -3.7841755e-08 -2.4853812e-08 -410.49945 0 Loop time of 0.719566 on 1 procs for 859 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 = -410.495391618 -410.499449364 -410.499449364 Force two-norm initial, final = 0.782607 5.33128e-11 Force max component initial, final = 0.703792 3.63522e-11 Final line search alpha, max atom move = 1 3.63522e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59209 | 0.59209 | 0.59209 | 0.0 | 82.28 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 3.97 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 3.40 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.13 Other | | 0.07328 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 68 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 : 1653515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653515 -410.55887 -410.55887 -163.51387 -204.98946 289.41189 -574.96404 -410.55887 0 1653600 -410.561 -410.561 -1.05961 -2.0521011 -0.86929697 -0.25743188 -410.561 0 1653700 -410.561 -410.561 -0.094129842 1.1265616 0.86578583 -2.274737 -410.561 0 1653800 -410.561 -410.561 0.2544875 0.42484816 0.1068279 0.23178643 -410.561 0 1653900 -410.561 -410.561 0.015193109 -0.0037952645 0.017742842 0.03163175 -410.561 0 1654000 -410.561 -410.561 1.4258782e-05 -0.00072728666 -2.8010028e-05 0.00079807303 -410.561 0 1654100 -410.561 -410.561 6.4983198e-08 6.5856027e-07 -3.040279e-06 2.5766683e-06 -410.561 0 1654148 -410.561 -410.561 1.6199594e-07 7.1690496e-08 2.0691845e-07 2.0737887e-07 -410.561 0 Loop time of 0.512946 on 1 procs for 633 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 = -410.558871901 -410.560999479 -410.560999479 Force two-norm initial, final = 0.606998 2.59638e-10 Force max component initial, final = 0.491685 1.77373e-10 Final line search alpha, max atom move = 1 1.77373e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4239 | 0.4239 | 0.4239 | 0.0 | 82.64 Neigh | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.87 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 3.41 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.05096 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 42 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 : 1654148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654148 -410.59485 -410.59485 -88.735763 -284.4764 332.73826 -314.46915 -410.59485 0 1654200 -410.59556 -410.59556 -7.0501937 -8.3738257 -17.883789 5.1070339 -410.59556 0 1654300 -410.59558 -410.59558 -0.52617297 -2.0179118 1.687526 -1.2481331 -410.59558 0 1654400 -410.59558 -410.59558 0.8729012 2.9448113 1.060156 -1.3862638 -410.59558 0 1654500 -410.59558 -410.59558 0.03570916 -0.15792563 -0.11375644 0.37880955 -410.59558 0 1654600 -410.59558 -410.59558 -0.0057911362 0.0019719059 -0.011762385 -0.0075829299 -410.59558 0 1654700 -410.59558 -410.59558 -1.7295884e-05 4.6701485e-05 5.6666401e-05 -0.00015525554 -410.59558 0 1654800 -410.59558 -410.59558 -2.0086494e-08 -1.0790532e-07 1.6247956e-07 -1.1483372e-07 -410.59558 0 1654878 -410.59558 -410.59558 -1.5905849e-08 -7.0373478e-09 -2.0535327e-08 -2.0144873e-08 -410.59558 0 Loop time of 0.595756 on 1 procs for 730 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 = -410.594846225 -410.595582598 -410.595582598 Force two-norm initial, final = 0.47304 5.43324e-11 Force max component initial, final = 0.284509 1.75523e-11 Final line search alpha, max atom move = 1 1.75523e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48932 | 0.48932 | 0.48932 | 0.0 | 82.13 Neigh | 0.025486 | 0.025486 | 0.025486 | 0.0 | 4.28 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.42 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.14 Other | | 0.05958 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1654878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654878 -410.60389 -410.60389 -20.489485 -348.19048 360.27576 -73.553742 -410.60389 0 1654900 -410.60404 -410.60404 -3.8960532 -1.6555857 -6.1038152 -3.9287588 -410.60404 0 1655000 -410.60404 -410.60404 0.71839046 1.1732969 0.60090318 0.38097126 -410.60404 0 1655100 -410.60404 -410.60404 0.1943625 0.19785869 0.30458279 0.080646018 -410.60404 0 1655200 -410.60404 -410.60404 0.060408113 0.057400432 -0.081719478 0.20554339 -410.60404 0 1655289 -410.60404 -410.60404 0.017015053 0.0029562731 0.028231531 0.019857355 -410.60404 0 Loop time of 0.31821 on 1 procs for 411 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 = -410.6038931 -410.604041848 -410.604041848 Force two-norm initial, final = 0.434168 3.06526e-05 Force max component initial, final = 0.308035 2.413e-05 Final line search alpha, max atom move = 1 2.413e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27083 | 0.27083 | 0.27083 | 0.0 | 85.11 Neigh | 0.0037656 | 0.0037656 | 0.0037656 | 0.0 | 1.18 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.29 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.03265 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1655289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655289 -410.59039 -410.59039 32.39473 -388.47359 368.30906 117.34872 -410.59039 0 1655300 -410.59059 -410.59059 -22.003963 -30.521557 -15.964218 -19.526113 -410.59059 0 1655400 -410.5906 -410.5906 -0.026881993 -0.078693084 0.0092661219 -0.011219016 -410.5906 0 1655500 -410.5906 -410.5906 -0.090813404 -0.22595102 -0.0090132925 -0.037475899 -410.5906 0 1655600 -410.5906 -410.5906 -0.00056551766 0.0003509044 -0.0012887729 -0.00075868449 -410.5906 0 1655700 -410.5906 -410.5906 4.0873517e-07 5.8135305e-07 5.2129016e-07 1.2356231e-07 -410.5906 0 1655751 -410.5906 -410.5906 6.2557493e-09 8.9508584e-09 1.7589379e-08 -7.7729894e-09 -410.5906 0 Loop time of 0.377291 on 1 procs for 462 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 = -410.590394773 -410.590599834 -410.590599834 Force two-norm initial, final = 0.470568 1.91058e-11 Force max component initial, final = 0.332139 1.50345e-11 Final line search alpha, max atom move = 1 1.50345e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32164 | 0.32164 | 0.32164 | 0.0 | 85.25 Neigh | 0.0040543 | 0.0040543 | 0.0040543 | 0.0 | 1.07 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 3.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.14 Other | | 0.03871 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1655751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655751 -410.59499 -410.59499 -12.01264 -1.1897147 7.0727285 -41.920934 -410.59499 0 1655800 -410.595 -410.595 -0.79644972 -0.75335738 -0.5428854 -1.0931064 -410.595 0 1655900 -410.595 -410.595 -0.0051013323 -0.0023991037 -0.0022501935 -0.0106547 -410.595 0 1656000 -410.595 -410.595 -0.00057389646 -0.00057575344 -0.00062586198 -0.00052007394 -410.595 0 1656100 -410.595 -410.595 -1.4671574e-05 -2.0820951e-05 -7.2831633e-06 -1.5910607e-05 -410.595 0 1656174 -410.595 -410.595 -2.2337065e-07 -2.4451154e-07 -1.695068e-07 -2.560936e-07 -410.595 0 Loop time of 0.331258 on 1 procs for 423 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 = -410.594985943 -410.594997043 -410.594997043 Force two-norm initial, final = 0.0388616 3.43227e-10 Force max component initial, final = 0.0358426 2.18964e-10 Final line search alpha, max atom move = 1 2.18964e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28291 | 0.28291 | 0.28291 | 0.0 | 85.40 Neigh | 0.003216 | 0.003216 | 0.003216 | 0.0 | 0.97 Comm | 0.010846 | 0.010846 | 0.010846 | 0.0 | 3.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.13 Other | | 0.03377 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 1656174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656174 -410.56594 -410.56594 64.905398 -400.38204 357.83546 237.26277 -410.56594 0 1656200 -410.5664 -410.5664 5.2322833 8.8545412 1.3926828 5.4496261 -410.5664 0 1656300 -410.56643 -410.56643 -1.2180594 -2.503706 1.7103067 -2.8607788 -410.56643 0 1656400 -410.56643 -410.56643 -0.26605417 -0.59628779 0.37414579 -0.5760205 -410.56643 0 1656500 -410.56643 -410.56643 -0.070338 0.0037177709 -0.10989217 -0.1048396 -410.56643 0 1656600 -410.56643 -410.56643 -0.00016309595 0.0042152023 0.0030824998 -0.00778699 -410.56643 0 1656700 -410.56643 -410.56643 -3.2077459e-06 -2.4440221e-06 -3.1015331e-06 -4.0776823e-06 -410.56643 0 1656787 -410.56643 -410.56643 -8.5155561e-10 -3.944931e-09 9.2437574e-10 4.6588846e-10 -410.56643 0 Loop time of 0.634276 on 1 procs for 613 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 = -410.56593765 -410.566426689 -410.566426689 Force two-norm initial, final = 0.509128 5.35152e-12 Force max component initial, final = 0.342325 3.37422e-12 Final line search alpha, max atom move = 1 3.37422e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54557 | 0.54557 | 0.54557 | 0.0 | 86.01 Neigh | 0.0085099 | 0.0085099 | 0.0085099 | 0.0 | 1.34 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 2.65 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.06259 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 22 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 : 1656787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656787 -410.52799 -410.52799 89.727691 -371.48997 326.71821 313.95483 -410.52799 0 1656800 -410.52864 -410.52864 -2.4958445 -36.110325 -12.398582 41.021373 -410.52864 0 1656900 -410.52873 -410.52873 -1.3571147 -6.3965076 0.40699859 1.9181648 -410.52873 0 1657000 -410.52873 -410.52873 0.33508443 0.21189201 0.22257801 0.57078326 -410.52873 0 1657100 -410.52873 -410.52873 0.59269056 0.014697904 0.59126362 1.1721101 -410.52873 0 1657200 -410.52873 -410.52873 0.20828 0.15834894 -0.035642637 0.50213371 -410.52873 0 1657300 -410.52873 -410.52873 0.013773276 0.017045296 0.0083522548 0.015922276 -410.52873 0 1657317 -410.52873 -410.52873 -0.010317923 0.023599771 -0.035370773 -0.019182767 -410.52873 0 Loop time of 0.528624 on 1 procs for 530 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 = -410.527991518 -410.528726804 -410.528726804 Force two-norm initial, final = 0.513088 4.26146e-05 Force max component initial, final = 0.317637 3.02387e-05 Final line search alpha, max atom move = 1 3.02387e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42916 | 0.42916 | 0.42916 | 0.0 | 81.18 Neigh | 0.022475 | 0.022475 | 0.022475 | 0.0 | 4.25 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 3.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.05863 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 44 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 : 1657317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657317 -410.48738 -410.48738 116.27004 -284.58 282.42123 350.96888 -410.48738 0 1657400 -410.48819 -410.48819 6.934157 -2.936341 21.958746 1.7800657 -410.48819 0 1657500 -410.48819 -410.48819 0.25269573 0.19591599 0.2553078 0.30686341 -410.48819 0 1657600 -410.48819 -410.48819 0.013169776 -0.027958169 0.059692493 0.0077750033 -410.48819 0 1657700 -410.48819 -410.48819 0.013641745 0.017860321 0.011348494 0.011716422 -410.48819 0 1657800 -410.48819 -410.48819 8.643e-05 8.5611648e-05 9.3981753e-05 7.9696599e-05 -410.48819 0 1657900 -410.48819 -410.48819 1.1981486e-08 -1.1094546e-07 1.4895332e-07 -2.0634023e-09 -410.48819 0 1657917 -410.48819 -410.48819 2.9109748e-08 -3.9738179e-08 -1.0427252e-07 2.3133995e-07 -410.48819 0 Loop time of 0.489593 on 1 procs for 600 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 = -410.487375104 -410.488193034 -410.488193034 Force two-norm initial, final = 0.470948 2.21823e-10 Force max component initial, final = 0.30011 1.978e-10 Final line search alpha, max atom move = 1 1.978e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40866 | 0.40866 | 0.40866 | 0.0 | 83.47 Neigh | 0.015667 | 0.015667 | 0.015667 | 0.0 | 3.20 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 3.30 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.13 Other | | 0.04836 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 35 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 : 1657917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657917 -410.44916 -410.44916 147.18811 -144.91886 230.32098 356.16221 -410.44916 0 1658000 -410.44991 -410.44991 -2.6067371 -0.040582119 -8.5038113 0.72418211 -410.44991 0 1658100 -410.44991 -410.44991 0.60831537 0.92319946 0.19109916 0.7106475 -410.44991 0 1658200 -410.44991 -410.44991 0.10904504 0.078915191 0.16715976 0.081060185 -410.44991 0 1658300 -410.44991 -410.44991 -7.8323657e-05 0.079095355 -0.062063784 -0.017266542 -410.44991 0 1658400 -410.44991 -410.44991 4.7562381e-06 0.00040524158 -0.00069630538 0.00030533252 -410.44991 0 1658452 -410.44991 -410.44991 0.00011653723 0.00016509749 0.00022617956 -4.1665365e-05 -410.44991 0 Loop time of 0.452178 on 1 procs for 535 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 = -410.449163809 -410.449910563 -410.449910563 Force two-norm initial, final = 0.399891 2.46427e-07 Force max component initial, final = 0.304577 1.93426e-07 Final line search alpha, max atom move = 1 1.93426e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37626 | 0.37626 | 0.37626 | 0.0 | 83.21 Neigh | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.20 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.13 Other | | 0.04569 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1658452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658452 -410.41713 -410.41713 165.60952 -2.390471 172.29756 326.92146 -410.41713 0 1658500 -410.41767 -410.41767 8.1002594 9.5227505 -2.3085284 17.086556 -410.41767 0 1658600 -410.41769 -410.41769 -1.8057319 -0.90758072 -2.160285 -2.3493301 -410.41769 0 1658700 -410.41769 -410.41769 -1.2380158 -0.40069724 -2.321116 -0.99223427 -410.41769 0 1658800 -410.41769 -410.41769 -0.40451219 -0.53345196 -0.13239984 -0.54768479 -410.41769 0 1658900 -410.41769 -410.41769 -0.047042978 -0.051400931 -0.078377082 -0.011350921 -410.41769 0 1659000 -410.41769 -410.41769 0.00017310317 0.00020393359 0.00016954679 0.00014582915 -410.41769 0 1659100 -410.41769 -410.41769 -3.5955962e-07 -5.849955e-07 3.9457896e-07 -8.8826232e-07 -410.41769 0 1659200 -410.41769 -410.41769 -1.3309446e-09 -3.1430303e-09 3.2993934e-09 -4.1491969e-09 -410.41769 0 1659239 -410.41769 -410.41769 4.4582393e-08 5.7846826e-08 3.9232035e-08 3.6668318e-08 -410.41769 0 Loop time of 0.668741 on 1 procs for 787 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 = -410.417126901 -410.417686711 -410.417686711 Force two-norm initial, final = 0.330627 6.79214e-11 Force max component initial, final = 0.279602 4.94815e-11 Final line search alpha, max atom move = 1 4.94815e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56113 | 0.56113 | 0.56113 | 0.0 | 83.91 Neigh | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.54 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.32 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.0674 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 1659239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659239 -410.39419 -410.39419 147.15598 77.697433 107.55854 256.21198 -410.39419 0 1659300 -410.39448 -410.39448 1.7470924 1.5453908 -1.8192624 5.5151487 -410.39448 0 1659400 -410.39449 -410.39449 0.34847209 0.024072369 1.5945151 -0.57317116 -410.39449 0 1659500 -410.39449 -410.39449 -0.0059653608 -0.2598832 0.84308972 -0.6011026 -410.39449 0 1659600 -410.39449 -410.39449 0.016664574 0.00062229277 0.014971819 0.034399611 -410.39449 0 1659700 -410.39449 -410.39449 2.2088229e-07 -1.9487555e-06 2.1189765e-06 4.9242592e-07 -410.39449 0 1659800 -410.39449 -410.39449 1.7370408e-08 3.5543729e-08 -2.9165685e-07 3.0822435e-07 -410.39449 0 1659836 -410.39449 -410.39449 5.1287378e-08 8.3399821e-08 2.8663198e-08 4.1799116e-08 -410.39449 0 Loop time of 0.465375 on 1 procs for 597 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 = -410.394187144 -410.394490617 -410.394490617 Force two-norm initial, final = 0.256174 8.44992e-11 Force max component initial, final = 0.219154 7.13427e-11 Final line search alpha, max atom move = 1 7.13427e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 84.56 Neigh | 0.010946 | 0.010946 | 0.010946 | 0.0 | 2.35 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 3.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.045 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1659836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659836 -410.38255 -410.38255 82.670059 66.336788 35.795842 145.87755 -410.38255 0 1659900 -410.38262 -410.38262 8.2588068 -2.8350011 16.047107 11.564315 -410.38262 0 1660000 -410.38263 -410.38263 1.5884471 2.2433535 -0.012645643 2.5346333 -410.38263 0 1660100 -410.38263 -410.38263 1.4124924 0.98052836 2.8635456 0.39340318 -410.38263 0 1660200 -410.38263 -410.38263 0.57220725 0.72644675 1.2870275 -0.29685252 -410.38263 0 1660300 -410.38263 -410.38263 0.0049805112 0.0038259813 -5.0234059e-07 0.011116055 -410.38263 0 1660335 -410.38263 -410.38263 -0.00044264736 0.00389855 0.011219207 -0.016445699 -410.38263 0 Loop time of 0.401929 on 1 procs for 499 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 = -410.382550094 -410.38262788 -410.38262788 Force two-norm initial, final = 0.143936 1.83752e-05 Force max component initial, final = 0.124792 1.40687e-05 Final line search alpha, max atom move = 1 1.40687e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 85.08 Neigh | 0.0065334 | 0.0065334 | 0.0065334 | 0.0 | 1.63 Comm | 0.01291 | 0.01291 | 0.01291 | 0.0 | 3.21 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.03994 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1660335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660335 -410.38293 -410.38293 -8.610778 1.7694626 -39.064439 11.462643 -410.38293 0 1660400 -410.38295 -410.38295 -1.4879465 -3.4448073 0.57574215 -1.5947744 -410.38295 0 1660500 -410.38295 -410.38295 -1.0340596 -1.0194411 -1.727062 -0.35567564 -410.38295 0 1660600 -410.38295 -410.38295 0.63266331 1.1876948 0.44504482 0.26525034 -410.38295 0 1660700 -410.38295 -410.38295 -0.0038842413 -0.009970155 -0.0091051478 0.007422579 -410.38295 0 1660800 -410.38295 -410.38295 1.4221473e-05 6.8035534e-06 8.2522573e-06 2.7608609e-05 -410.38295 0 1660889 -410.38295 -410.38295 3.3012297e-09 -1.0205362e-07 2.2106185e-08 8.9851119e-08 -410.38295 0 Loop time of 0.467327 on 1 procs for 554 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 = -410.382928565 -410.382946281 -410.382946281 Force two-norm initial, final = 0.0401469 1.2167e-10 Force max component initial, final = 0.0334201 8.73072e-11 Final line search alpha, max atom move = 1 8.73072e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40069 | 0.40069 | 0.40069 | 0.0 | 85.74 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.46 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.27 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.13 Other | | 0.04847 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1660889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660889 -410.39411 -410.39411 -92.942395 -39.490406 -110.55236 -128.78442 -410.39411 0 1660900 -410.39425 -410.39425 10.227318 10.39985 6.1935158 14.088586 -410.39425 0 1661000 -410.39427 -410.39427 -0.42963979 -2.0150092 -2.2165404 2.9426302 -410.39427 0 1661100 -410.39427 -410.39427 0.069809447 0.053613476 0.076041845 0.079773019 -410.39427 0 1661200 -410.39427 -410.39427 -0.00061336705 -0.0095507632 0.0085279414 -0.00081727945 -410.39427 0 1661300 -410.39427 -410.39427 -6.9082051e-08 6.6128756e-08 -4.863596e-08 -2.2473895e-07 -410.39427 0 1661357 -410.39427 -410.39427 7.2586763e-09 -4.9207217e-08 -5.5550642e-09 7.6538311e-08 -410.39427 0 Loop time of 0.344683 on 1 procs for 468 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 = -410.394106061 -410.394274514 -410.394274514 Force two-norm initial, final = 0.159544 8.12089e-11 Force max component initial, final = 0.110176 6.5477e-11 Final line search alpha, max atom move = 1 6.5477e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29297 | 0.29297 | 0.29297 | 0.0 | 85.00 Neigh | 0.0070498 | 0.0070498 | 0.0070498 | 0.0 | 2.05 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.12 Other | | 0.03301 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1661357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661357 -410.414 -410.414 -147.60393 -5.219221 -175.02469 -262.56789 -410.414 0 1661400 -410.41444 -410.41444 13.787376 -0.23824169 17.265683 24.334686 -410.41444 0 1661500 -410.41446 -410.41446 3.0423801 2.2502048 -1.3489968 8.2259322 -410.41446 0 1661600 -410.41446 -410.41446 2.8000669 4.6080724 0.85979371 2.9323345 -410.41446 0 1661700 -410.41446 -410.41446 2.3403921 1.5654583 1.1742773 4.2814406 -410.41446 0 1661800 -410.41447 -410.41447 -0.17710783 -0.20114756 -0.22584239 -0.10433354 -410.41447 0 1661900 -410.41447 -410.41447 -0.0025715673 -0.0031631279 -0.005321768 0.00077019405 -410.41447 0 1662000 -410.41447 -410.41447 -2.1083082e-05 -5.436068e-05 -7.0365616e-05 6.147705e-05 -410.41447 0 1662090 -410.41447 -410.41447 -1.8819845e-08 -5.3310714e-09 -5.5506546e-08 4.3780835e-09 -410.41447 0 Loop time of 0.613622 on 1 procs for 733 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 = -410.414000042 -410.414465047 -410.414465047 Force two-norm initial, final = 0.284029 2.32255e-09 Force max component initial, final = 0.224612 4.84684e-10 Final line search alpha, max atom move = 1 4.84684e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51707 | 0.51707 | 0.51707 | 0.0 | 84.27 Neigh | 0.013806 | 0.013806 | 0.013806 | 0.0 | 2.25 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.14 Other | | 0.06173 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1662090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662090 -410.44069 -410.44069 -174.85933 88.818343 -233.68754 -379.7088 -410.44069 0 1662100 -410.44135 -410.44135 132.31159 111.09209 248.44717 37.395516 -410.44135 0 1662200 -410.4415 -410.4415 2.7148848 2.4099284 12.569648 -6.8349218 -410.4415 0 1662300 -410.4415 -410.4415 2.6557839 3.1884816 3.6969671 1.0819029 -410.4415 0 1662400 -410.4415 -410.4415 0.34392848 1.4391972 -1.0285651 0.62115332 -410.4415 0 1662500 -410.4415 -410.4415 0.0052493837 0.054189836 -0.038935605 0.00049392059 -410.4415 0 1662600 -410.4415 -410.4415 1.1039173e-05 0.00017588966 -0.0002503602 0.00010758806 -410.4415 0 1662700 -410.4415 -410.4415 8.9903093e-08 1.7471545e-07 -9.2933942e-07 1.0243332e-06 -410.4415 0 1662800 -410.4415 -410.4415 5.3124228e-08 -1.8174787e-07 3.8278767e-07 -4.1667119e-08 -410.4415 0 1662819 -410.4415 -410.4415 -1.5534662e-07 -1.9681586e-07 -2.2100696e-07 -4.8217057e-08 -410.4415 0 Loop time of 0.620288 on 1 procs for 729 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 = -410.440685873 -410.441502853 -410.441502853 Force two-norm initial, final = 0.404204 2.57057e-10 Force max component initial, final = 0.324782 1.89023e-10 Final line search alpha, max atom move = 1 1.89023e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 82.18 Neigh | 0.028021 | 0.028021 | 0.028021 | 0.0 | 4.52 Comm | 0.020848 | 0.020848 | 0.020848 | 0.0 | 3.36 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.13 Other | | 0.06073 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 62 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 : 1662819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662819 -410.47196 -410.47196 -183.2417 195.17147 -287.78082 -457.11574 -410.47196 0 1662900 -410.47302 -410.47302 -10.770903 3.2231052 2.7115531 -38.247369 -410.47302 0 1663000 -410.47305 -410.47305 1.4202249 1.1492143 -0.70902262 3.8204829 -410.47305 0 1663100 -410.47305 -410.47305 0.032242705 -0.041280543 0.14064002 -0.002631359 -410.47305 0 1663200 -410.47305 -410.47305 0.0024921426 -0.0024732084 0.0072991124 0.0026505238 -410.47305 0 1663300 -410.47305 -410.47305 2.5380471e-07 4.1652823e-06 -9.53262e-06 6.1287518e-06 -410.47305 0 1663400 -410.47305 -410.47305 1.2213689e-09 1.1212747e-08 1.0878538e-08 -1.8427178e-08 -410.47305 0 1663456 -410.47305 -410.47305 2.9495882e-09 3.7030942e-09 2.1923251e-08 -1.677758e-08 -410.47305 0 Loop time of 0.571195 on 1 procs for 637 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 = -410.471962458 -410.473053721 -410.473053721 Force two-norm initial, final = 0.506029 2.68856e-11 Force max component initial, final = 0.390935 1.87485e-11 Final line search alpha, max atom move = 1 1.87485e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45481 | 0.45481 | 0.45481 | 0.0 | 79.62 Neigh | 0.041867 | 0.041867 | 0.041867 | 0.0 | 7.33 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 3.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.12 Other | | 0.05423 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 92 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 : 1663456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663456 -410.50408 -410.50408 -172.66883 279.89241 -335.21843 -462.68047 -410.50408 0 1663500 -410.50511 -410.50511 -8.4398198 -56.009102 14.88904 15.800602 -410.50511 0 1663600 -410.50518 -410.50518 3.2041524 -0.61212309 10.783266 -0.55868574 -410.50518 0 1663700 -410.50518 -410.50518 2.7142957 5.0392345 3.7323805 -0.62872776 -410.50518 0 1663800 -410.50518 -410.50518 0.65641772 1.0412174 -0.040144198 0.96817992 -410.50518 0 1663900 -410.50518 -410.50518 -0.0015244425 -0.0017725754 -0.0069922213 0.0041914692 -410.50518 0 1664000 -410.50518 -410.50518 -7.609078e-07 -1.4660786e-07 -1.8691039e-06 -2.6701162e-07 -410.50518 0 1664100 -410.50518 -410.50518 -4.6579843e-08 -5.3479862e-08 1.8820073e-08 -1.0507974e-07 -410.50518 0 1664112 -410.50518 -410.50518 -5.0097953e-07 -4.4952967e-07 -7.2064167e-07 -3.3276727e-07 -410.50518 0 Loop time of 0.557446 on 1 procs for 656 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 = -410.50408068 -410.505182885 -410.505182885 Force two-norm initial, final = 0.556767 7.81884e-10 Force max component initial, final = 0.395633 6.16228e-10 Final line search alpha, max atom move = 1 6.16228e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.456 | 0.456 | 0.456 | 0.0 | 81.80 Neigh | 0.028027 | 0.028027 | 0.028027 | 0.0 | 5.03 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 3.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.11 Other | | 0.05406 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 1664112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664112 -410.53093 -410.53093 -135.12294 337.93687 -370.63767 -372.66802 -410.53093 0 1664200 -410.53168 -410.53168 26.867112 36.033089 16.576814 27.991432 -410.53168 0 1664300 -410.53169 -410.53169 1.600562 3.0656983 2.839112 -1.1031244 -410.53169 0 1664400 -410.53169 -410.53169 0.8182311 -0.66816389 1.0611186 2.0617386 -410.53169 0 1664500 -410.53169 -410.53169 0.20452062 0.24584525 0.23648713 0.13122949 -410.53169 0 1664600 -410.53169 -410.53169 -0.078824187 -0.10071006 -0.21577849 0.080015993 -410.53169 0 1664700 -410.53169 -410.53169 -0.029417575 -0.031313465 0.023846544 -0.080785805 -410.53169 0 1664733 -410.53169 -410.53169 -0.012808385 -0.045730519 0.078404155 -0.071098789 -410.53169 0 Loop time of 0.526524 on 1 procs for 621 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 = -410.530927434 -410.531693158 -410.531693158 Force two-norm initial, final = 0.542673 0.000101743 Force max component initial, final = 0.318617 6.70409e-05 Final line search alpha, max atom move = 1 6.70409e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43094 | 0.43094 | 0.43094 | 0.0 | 81.85 Neigh | 0.027054 | 0.027054 | 0.027054 | 0.0 | 5.14 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 3.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.05006 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1664733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664733 -410.54466 -410.54466 -64.461511 375.60148 -387.5585 -181.42751 -410.54466 0 1664800 -410.54494 -410.54494 0.87764857 5.1890102 -0.29834175 -2.2577227 -410.54494 0 1664900 -410.54495 -410.54495 1.846952 4.3255661 -1.6509754 2.8662652 -410.54495 0 1665000 -410.54495 -410.54495 1.3932959 3.5274979 0.41433474 0.23805503 -410.54495 0 1665100 -410.54495 -410.54495 0.22766955 0.21494199 0.16760295 0.3004637 -410.54495 0 1665200 -410.54495 -410.54495 0.0014884661 -0.010762729 0.00032998382 0.014898143 -410.54495 0 1665300 -410.54495 -410.54495 8.5825912e-05 7.3073511e-06 0.00017517557 7.4994812e-05 -410.54495 0 1665400 -410.54495 -410.54495 3.9864355e-08 -8.5558848e-08 -3.9125041e-08 2.4427695e-07 -410.54495 0 1665500 -410.54495 -410.54495 2.7151352e-09 8.4974363e-09 3.8916448e-08 -3.9268479e-08 -410.54495 0 1665537 -410.54495 -410.54495 2.8318456e-09 1.1855527e-09 6.3012039e-09 1.0087803e-09 -410.54495 0 Loop time of 0.659763 on 1 procs for 804 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 = -410.544656028 -410.54494695 -410.54494695 Force two-norm initial, final = 0.489293 5.81638e-12 Force max component initial, final = 0.33131 5.388e-12 Final line search alpha, max atom move = 1 5.388e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55683 | 0.55683 | 0.55683 | 0.0 | 84.40 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.42 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 3.25 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.0646 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1665537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665537 -410.53755 -410.53755 33.956315 384.78711 -381.62645 98.708279 -410.53755 0 1665600 -410.53774 -410.53774 -0.39146282 -2.9894222 -0.04974848 1.8647823 -410.53774 0 1665700 -410.53775 -410.53775 -2.5024369 -4.5895506 -2.074924 -0.84283606 -410.53775 0 1665800 -410.53775 -410.53775 -0.71937431 -0.71919681 -1.4368874 -0.0020387565 -410.53775 0 1665900 -410.53775 -410.53775 -0.0097891816 -0.24187564 0.60322525 -0.39071716 -410.53775 0 1666000 -410.53775 -410.53775 0.005962163 -0.012528058 -0.0013601859 0.031774733 -410.53775 0 1666100 -410.53775 -410.53775 0.00013857297 0.00013639003 0.00025065427 2.8674612e-05 -410.53775 0 1666118 -410.53775 -410.53775 -1.1485519e-05 -1.179677e-05 -1.0493275e-05 -1.2166511e-05 -410.53775 0 Loop time of 0.481628 on 1 procs for 581 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 = -410.537549475 -410.537746079 -410.537746079 Force two-norm initial, final = 0.472226 2.29561e-08 Force max component initial, final = 0.328923 1.03999e-08 Final line search alpha, max atom move = 1 1.03999e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40875 | 0.40875 | 0.40875 | 0.0 | 84.87 Neigh | 0.0082202 | 0.0082202 | 0.0082202 | 0.0 | 1.71 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 3.22 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.12 Other | | 0.04841 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 18 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 : 1666118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666118 -410.50458 -410.50458 149.03357 360.05377 -351.1088 438.15574 -410.50458 0 1666200 -410.50562 -410.50562 12.013952 17.228728 9.6815659 9.1315625 -410.50562 0 1666300 -410.50563 -410.50563 0.78335568 2.9274944 0.75544459 -1.332872 -410.50563 0 1666400 -410.50563 -410.50563 0.044426052 -0.072196541 0.086828533 0.11864616 -410.50563 0 1666500 -410.50563 -410.50563 0.00015723308 -0.00088527299 -0.001552174 0.0029091462 -410.50563 0 1666600 -410.50563 -410.50563 0.00028154127 0.00028485752 0.000276868 0.00028289828 -410.50563 0 1666700 -410.50563 -410.50563 2.9844519e-06 -2.034456e-07 -7.174797e-07 9.8742809e-06 -410.50563 0 1666800 -410.50563 -410.50563 2.8450629e-08 1.0440858e-07 8.3294523e-09 -2.7386147e-08 -410.50563 0 1666806 -410.50563 -410.50563 2.1854263e-08 1.6048382e-08 4.3079012e-08 6.4353967e-09 -410.50563 0 Loop time of 0.581874 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 = -410.50457582 -410.505629081 -410.505629081 Force two-norm initial, final = 0.5825 4.27278e-11 Force max component initial, final = 0.374554 3.68425e-11 Final line search alpha, max atom move = 1 3.68425e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 81.95 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.65 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 3.22 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.06415 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1666806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666806 -410.44554 -410.44554 262.15097 301.85265 -299.95996 784.56021 -410.44554 0 1666900 -410.4485 -410.4485 14.408969 8.0526948 17.550225 17.623987 -410.4485 0 1667000 -410.44853 -410.44853 4.1477535 6.0678679 4.1447939 2.2305987 -410.44853 0 1667100 -410.44854 -410.44854 3.7980332 4.4884642 4.9435192 1.9621163 -410.44854 0 1667200 -410.44854 -410.44854 1.1316907 1.1304523 0.75576658 1.5088533 -410.44854 0 1667300 -410.44854 -410.44854 0.039481382 -0.16704764 0.097148257 0.18834353 -410.44854 0 1667400 -410.44854 -410.44854 0.027381254 0.021885955 0.036450362 0.023807445 -410.44854 0 1667500 -410.44854 -410.44854 6.6915395e-05 1.3160924e-05 0.00016282408 2.4761185e-05 -410.44854 0 1667600 -410.44854 -410.44854 5.9078078e-11 -2.4930906e-08 1.3853007e-08 1.1255133e-08 -410.44854 0 1667614 -410.44854 -410.44854 2.854313e-08 -2.9542729e-08 -3.9361787e-09 1.191083e-07 -410.44854 0 Loop time of 0.639648 on 1 procs for 808 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 = -410.44554042 -410.448540421 -410.448540421 Force two-norm initial, final = 0.791949 1.12193e-10 Force max component initial, final = 0.670757 1.01811e-10 Final line search alpha, max atom move = 1 1.01811e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52274 | 0.52274 | 0.52274 | 0.0 | 81.72 Neigh | 0.036271 | 0.036271 | 0.036271 | 0.0 | 5.67 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 3.44 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.0577 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 88 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 : 1667614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667614 -410.36514 -410.36514 348.27931 214.25531 -237.68278 1068.2654 -410.36514 0 1667700 -410.37045 -410.37045 -3.3576541 0.33302582 -10.733968 0.32798018 -410.37045 0 1667800 -410.37052 -410.37052 1.1085184 1.3532992 -0.37208266 2.3443388 -410.37052 0 1667900 -410.37052 -410.37052 0.0075450905 -1.0255882 0.25175311 0.7964704 -410.37052 0 1668000 -410.37052 -410.37052 -0.011094306 0.19490481 -0.13103829 -0.097149443 -410.37052 0 1668100 -410.37052 -410.37052 -0.10310381 -0.060009398 -0.13776437 -0.11153765 -410.37052 0 1668200 -410.37052 -410.37052 0.023743633 0.013594164 0.09106075 -0.033424016 -410.37052 0 1668300 -410.37052 -410.37052 -0.027391662 -0.029046019 -0.030444653 -0.022684313 -410.37052 0 1668400 -410.37052 -410.37052 -3.463171e-06 0.00018127814 4.5564738e-05 -0.00023723239 -410.37052 0 1668466 -410.37052 -410.37052 6.5376231e-08 2.9383867e-06 -3.0377361e-06 2.9547809e-07 -410.37052 0 Loop time of 0.695797 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 = -410.365141221 -410.370522174 -410.370522174 Force two-norm initial, final = 0.997673 3.88913e-09 Force max component initial, final = 0.913507 2.59895e-09 Final line search alpha, max atom move = 1 2.59895e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57196 | 0.57196 | 0.57196 | 0.0 | 82.20 Neigh | 0.03471 | 0.03471 | 0.03471 | 0.0 | 4.99 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 3.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.12 Other | | 0.06501 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 77 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 : 1668466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668466 -410.27031 -410.27031 391.95078 108.26657 -174.0451 1241.6309 -410.27031 0 1668500 -410.27723 -410.27723 11.733106 -31.580228 38.481342 28.298205 -410.27723 0 1668600 -410.27754 -410.27754 -0.10970405 0.28371899 0.00011390806 -0.61294505 -410.27754 0 1668700 -410.27754 -410.27754 0.028279428 0.59396537 -1.163429 0.65430191 -410.27754 0 1668800 -410.27754 -410.27754 0.00031381369 -0.0086145559 0.015187894 -0.0056318969 -410.27754 0 1668900 -410.27754 -410.27754 1.3647099e-07 -8.9702624e-07 4.4765912e-06 -3.170152e-06 -410.27754 0 1668971 -410.27754 -410.27754 -2.6048296e-08 3.7624472e-08 -7.5336274e-09 -1.0823573e-07 -410.27754 0 Loop time of 0.406025 on 1 procs for 505 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 = -410.270314528 -410.277542939 -410.277542939 Force two-norm initial, final = 1.13224 1.03923e-10 Force max component initial, final = 1.06206 9.25574e-11 Final line search alpha, max atom move = 1 9.25574e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33283 | 0.33283 | 0.33283 | 0.0 | 81.97 Neigh | 0.022045 | 0.022045 | 0.022045 | 0.0 | 5.43 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 3.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.03725 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1668971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668971 -410.16748 -410.16748 408.54031 11.555148 -111.14416 1325.2099 -410.16748 0 1669000 -410.17514 -410.17514 -39.059636 -58.543072 -64.131403 5.4955666 -410.17514 0 1669100 -410.1757 -410.1757 9.1770776 15.477162 17.894649 -5.8405775 -410.1757 0 1669200 -410.17572 -410.17572 0.17761321 0.64612171 1.4056556 -1.5189377 -410.17572 0 1669300 -410.17572 -410.17572 0.14602736 0.36019708 0.12557698 -0.047691993 -410.17572 0 1669400 -410.17572 -410.17572 -0.25031553 -0.36830364 -0.15534401 -0.22729895 -410.17572 0 1669500 -410.17572 -410.17572 -0.070288171 -0.088095361 -0.048377626 -0.074391526 -410.17572 0 1669600 -410.17572 -410.17572 -0.017416727 -0.023681544 -0.011012208 -0.017556428 -410.17572 0 1669700 -410.17572 -410.17572 0.00069514762 -0.0019434082 -0.0032673654 0.0072962165 -410.17572 0 1669800 -410.17572 -410.17572 8.9858009e-07 8.8451673e-08 -5.9552357e-06 8.5625243e-06 -410.17572 0 1669900 -410.17572 -410.17572 -2.5631418e-08 -1.158247e-08 -4.1789309e-08 -2.3522474e-08 -410.17572 0 1669926 -410.17572 -410.17572 -3.3905045e-09 -2.5875428e-09 -7.9456493e-10 -6.7894057e-09 -410.17572 0 Loop time of 0.965344 on 1 procs for 955 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 = -410.167484241 -410.175716558 -410.175716558 Force two-norm initial, final = 1.20109 8.45841e-12 Force max component initial, final = 1.13391 5.80785e-12 Final line search alpha, max atom move = 1 5.80785e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83524 | 0.83524 | 0.83524 | 0.0 | 86.52 Neigh | 0.032203 | 0.032203 | 0.032203 | 0.0 | 3.34 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 2.61 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.07154 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1669926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669926 -410.06254 -410.06254 426.14599 -45.124446 -49.060869 1372.6233 -410.06254 0 1670000 -410.0711 -410.0711 4.4153072 4.7515464 0.30664944 8.1877259 -410.0711 0 1670100 -410.07118 -410.07118 -2.7622254 -3.9610564 -3.430497 -0.89512283 -410.07118 0 1670200 -410.07118 -410.07118 -0.47810495 -0.20818426 -1.1154242 -0.11070638 -410.07118 0 1670300 -410.07118 -410.07118 0.46500009 0.93192266 0.90990372 -0.44682611 -410.07118 0 1670400 -410.07118 -410.07118 -0.070526918 0.068883367 -0.10632122 -0.1741429 -410.07118 0 1670500 -410.07118 -410.07118 -0.0043656049 -0.021908735 0.0010852024 0.0077267175 -410.07118 0 1670600 -410.07118 -410.07118 0.00083174533 0.0010693293 0.00060354613 0.00082236058 -410.07118 0 1670700 -410.07118 -410.07118 5.673756e-09 5.5773535e-09 6.7356013e-09 4.7083133e-09 -410.07118 0 1670733 -410.07118 -410.07118 -6.1192768e-09 -1.1191544e-08 -1.1105741e-08 3.9394539e-09 -410.07118 0 Loop time of 0.832934 on 1 procs for 807 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 = -410.062535665 -410.071180003 -410.071180003 Force two-norm initial, final = 1.24163 1.89665e-11 Force max component initial, final = 1.17486 9.58466e-12 Final line search alpha, max atom move = 1 9.58466e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65039 | 0.65039 | 0.65039 | 0.0 | 78.08 Neigh | 0.051758 | 0.051758 | 0.051758 | 0.0 | 6.21 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 2.59 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.1083 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1670733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670733 -409.96151 -409.96151 446.62166 -58.828673 5.8183951 1392.8753 -409.96151 0 1670800 -409.96991 -409.96991 -93.273869 -65.804653 -108.86365 -105.15331 -409.96991 0 1670900 -409.97002 -409.97002 -2.066609 1.1207205 -4.3012835 -3.019264 -409.97002 0 1671000 -409.97002 -409.97002 -1.5306429 -1.7510684 -2.8602315 0.019371067 -409.97002 0 1671100 -409.97002 -409.97002 0.36496751 0.16905726 0.58257009 0.34327517 -409.97002 0 1671200 -409.97002 -409.97002 0.02836271 0.059952423 0.019206578 0.0059291287 -409.97002 0 1671300 -409.97002 -409.97002 0.00025793278 0.00024051298 0.00013865432 0.00039463103 -409.97002 0 1671400 -409.97002 -409.97002 6.9851188e-05 8.0519375e-05 0.00013325725 -4.223057e-06 -409.97002 0 1671500 -409.97002 -409.97002 -8.226778e-08 -1.150174e-07 -8.6565527e-08 -4.5220412e-08 -409.97002 0 1671565 -409.97002 -409.97002 -3.6795653e-08 -4.6865338e-08 -4.1304311e-08 -2.2217309e-08 -409.97002 0 Loop time of 0.813432 on 1 procs for 832 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 = -409.961509583 -409.970023842 -409.970023842 Force two-norm initial, final = 1.25671 5.69818e-11 Force max component initial, final = 1.19261 4.01509e-11 Final line search alpha, max atom move = 1 4.01509e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67302 | 0.67302 | 0.67302 | 0.0 | 82.74 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 5.31 Comm | 0.031368 | 0.031368 | 0.031368 | 0.0 | 3.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.06484 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 111 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 : 1671565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671565 -409.86939 -409.86939 442.77955 -63.494601 39.465842 1352.3674 -409.86939 0 1671600 -409.8767 -409.8767 -78.769886 -31.665685 -86.962768 -117.68121 -409.8767 0 1671700 -409.87705 -409.87705 -2.2404578 -3.5815569 -1.1953138 -1.9445026 -409.87705 0 1671800 -409.87706 -409.87706 2.4900386 2.8146471 2.653519 2.0019496 -409.87706 0 1671900 -409.87706 -409.87706 -0.28879763 -0.27212379 -0.12990829 -0.4643608 -409.87706 0 1672000 -409.87706 -409.87706 0.049636501 0.15506216 0.080688289 -0.086840941 -409.87706 0 1672100 -409.87706 -409.87706 -0.0092953401 -0.019660707 -0.0020958382 -0.0061294747 -409.87706 0 1672161 -409.87706 -409.87706 -7.3884863e-05 -0.00010263227 -6.5305216e-05 -5.3717102e-05 -409.87706 0 Loop time of 0.515534 on 1 procs for 596 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 = -409.869388269 -409.877056449 -409.877056449 Force two-norm initial, final = 1.21772 1.81072e-07 Force max component initial, final = 1.15837 8.79589e-08 Final line search alpha, max atom move = 1 8.79589e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.409 | 0.409 | 0.409 | 0.0 | 79.33 Neigh | 0.038104 | 0.038104 | 0.038104 | 0.0 | 7.39 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 4.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.04207 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1672161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672161 -409.78831 -409.78831 391.59587 -97.361754 42.526338 1229.623 -409.78831 0 1672200 -409.79429 -409.79429 19.025685 22.13259 21.897523 13.04694 -409.79429 0 1672300 -409.79448 -409.79448 -0.65794842 -0.47742923 -0.18672624 -1.3096898 -409.79448 0 1672400 -409.79448 -409.79448 -0.37121931 0.48355056 -1.2965759 -0.30063262 -409.79448 0 1672500 -409.79448 -409.79448 -0.2908828 -0.19664748 -0.39149577 -0.28450517 -409.79448 0 1672600 -409.79448 -409.79448 0.018572356 0.014334486 0.017281125 0.024101458 -409.79448 0 1672660 -409.79448 -409.79448 0.00040686319 -0.00090134792 0.0039354861 -0.0018135486 -409.79448 0 Loop time of 0.457502 on 1 procs for 499 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 = -409.788310627 -409.794479506 -409.794479506 Force two-norm initial, final = 1.10804 9.42915e-06 Force max component initial, final = 1.05363 3.37321e-06 Final line search alpha, max atom move = 1 3.37321e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3574 | 0.3574 | 0.3574 | 0.0 | 78.12 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 9.94 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 2.77 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.11 Other | | 0.0414 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 Neighbor list builds = 64 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 : 1672660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672660 -409.71776 -409.71776 312.86579 -143.54343 28.519471 1053.6213 -409.71776 0 1672700 -409.72211 -409.72211 -67.164763 41.299911 -47.876637 -194.91756 -409.72211 0 1672800 -409.72227 -409.72227 -4.5474603 -1.6363183 -3.3986566 -8.607406 -409.72227 0 1672900 -409.72227 -409.72227 -0.53136033 -1.1016585 -1.510631 1.0182085 -409.72227 0 1673000 -409.72227 -409.72227 -0.45663479 0.023260635 -0.46691167 -0.92625333 -409.72227 0 1673100 -409.72227 -409.72227 -0.00068441117 -0.0015669973 0.00026846996 -0.00075470613 -409.72227 0 1673200 -409.72227 -409.72227 -0.00012648065 5.7481054e-05 -0.00020759849 -0.00022932452 -409.72227 0 1673300 -409.72227 -409.72227 -1.080402e-06 -9.5266067e-07 -1.2044686e-06 -1.0840768e-06 -409.72227 0 1673400 -409.72227 -409.72227 -6.985116e-08 -7.2163324e-08 -6.9836082e-08 -6.7554072e-08 -409.72227 0 1673423 -409.72227 -409.72227 8.3826876e-08 2.1157688e-07 3.2231911e-08 7.6718423e-09 -409.72227 0 Loop time of 0.692786 on 1 procs for 763 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 = -409.717764125 -409.722273767 -409.722273767 Force two-norm initial, final = 0.954635 1.84291e-10 Force max component initial, final = 0.903127 1.81435e-10 Final line search alpha, max atom move = 1 1.81435e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58166 | 0.58166 | 0.58166 | 0.0 | 83.96 Neigh | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.30 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 2.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.11 Other | | 0.06735 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 1673423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673423 -409.65694 -409.65694 249.99661 -143.42406 20.122033 873.29185 -409.65694 0 1673500 -409.66003 -409.66003 -18.449418 -35.953861 -3.8603636 -15.534028 -409.66003 0 1673600 -409.66007 -409.66007 -0.64681776 -1.4352474 -4.1384739 3.633268 -409.66007 0 1673700 -409.66007 -409.66007 -0.24783889 -0.3086083 -0.19528209 -0.23962627 -409.66007 0 1673800 -409.66007 -409.66007 -0.37263145 -0.13255422 -0.45492135 -0.53041876 -409.66007 0 1673900 -409.66007 -409.66007 -5.02049e-05 -0.003004843 -0.0067911451 0.0096453734 -409.66007 0 1674000 -409.66007 -409.66007 3.0048323e-05 1.9607707e-05 7.9566322e-06 6.2580631e-05 -409.66007 0 1674100 -409.66007 -409.66007 6.0139392e-07 5.5145442e-07 6.0038378e-07 6.5234357e-07 -409.66007 0 1674200 -409.66007 -409.66007 -1.0501247e-08 -4.8056278e-09 -2.1430519e-09 -2.4555062e-08 -409.66007 0 1674214 -409.66007 -409.66007 9.2391151e-08 7.74826e-08 1.0264224e-07 9.7048616e-08 -409.66007 0 Loop time of 0.68107 on 1 procs for 791 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 = -409.656939059 -409.660069087 -409.660069087 Force two-norm initial, final = 0.794727 1.38286e-10 Force max component initial, final = 0.74876 8.80218e-11 Final line search alpha, max atom move = 1 8.80218e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57364 | 0.57364 | 0.57364 | 0.0 | 84.23 Neigh | 0.0308 | 0.0308 | 0.0308 | 0.0 | 4.52 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 2.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.05598 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15713 ave 15713 max 15713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15713 Ave neighs/atom = 135.457 Neighbor list builds = 60 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 : 1674214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674214 -409.60613 -409.60613 211.11495 -89.609104 20.432501 702.52145 -409.60613 0 1674300 -409.60819 -409.60819 2.1542508 5.2582832 0.58749682 0.61697227 -409.60819 0 1674400 -409.6082 -409.6082 0.010309966 -0.032988441 -0.33795944 0.40187778 -409.6082 0 1674500 -409.6082 -409.6082 0.069481038 -0.0064964491 0.034408592 0.18053097 -409.6082 0 1674600 -409.6082 -409.6082 0.015539325 0.012349519 0.0098300704 0.024438385 -409.6082 0 1674700 -409.6082 -409.6082 -0.00025808295 -0.00014861909 -9.2505623e-05 -0.00053312415 -409.6082 0 1674800 -409.6082 -409.6082 -6.368561e-07 -5.4971346e-07 1.2561449e-07 -1.4864693e-06 -409.6082 0 1674900 -409.6082 -409.6082 -5.8917336e-09 -4.2462082e-09 2.2282726e-09 -1.5657265e-08 -409.6082 0 1674963 -409.6082 -409.6082 -3.2719837e-09 -4.6921054e-09 -5.3310279e-09 2.0718203e-10 -409.6082 0 Loop time of 0.693556 on 1 procs for 749 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 = -409.606134935 -409.60820208 -409.60820208 Force two-norm initial, final = 0.637002 7.0696e-12 Force max component initial, final = 0.602476 4.57261e-12 Final line search alpha, max atom move = 1 4.57261e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58641 | 0.58641 | 0.58641 | 0.0 | 84.55 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 2.35 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 2.67 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.11 Other | | 0.07144 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15677 ave 15677 max 15677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15677 Ave neighs/atom = 135.147 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 : 1674963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674963 -409.56632 -409.56632 176.03468 -24.66546 19.809351 532.96014 -409.56632 0 1675000 -409.56749 -409.56749 0.40861312 1.4143116 -2.2960394 2.1075672 -409.56749 0 1675100 -409.56755 -409.56755 0.6645952 -0.33513844 0.95653695 1.3723871 -409.56755 0 1675200 -409.56755 -409.56755 -0.029863349 0.067417155 0.016330606 -0.17333781 -409.56755 0 1675300 -409.56755 -409.56755 0.10571469 0.24916812 0.13481027 -0.066834299 -409.56755 0 1675400 -409.56755 -409.56755 0.0014020418 0.0073646546 -0.0025533484 -0.0006051808 -409.56755 0 1675447 -409.56755 -409.56755 3.5329595e-05 -0.00032551679 -0.00065189185 0.0010833974 -409.56755 0 Loop time of 0.407843 on 1 procs for 484 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566318676 -409.567546028 -409.567546028 Force two-norm initial, final = 0.480924 1.20669e-06 Force max component initial, final = 0.457151 9.29277e-07 Final line search alpha, max atom move = 1 9.29277e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33421 | 0.33421 | 0.33421 | 0.0 | 81.94 Neigh | 0.016984 | 0.016984 | 0.016984 | 0.0 | 4.16 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.00 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.0439 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1675447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675447 -409.53863 -409.53863 126.64253 10.193879 12.263811 357.4699 -409.53863 0 1675500 -409.53919 -409.53919 7.6605482 20.133017 -12.564661 15.413289 -409.53919 0 1675600 -409.5392 -409.5392 -0.49635253 -0.6174039 0.25580161 -1.1274553 -409.5392 0 1675700 -409.5392 -409.5392 -0.32259726 -0.5658947 -0.28792742 -0.11396966 -409.5392 0 1675800 -409.5392 -409.5392 0.018731878 0.37399321 -0.16382737 -0.15397021 -409.5392 0 1675837 -409.5392 -409.5392 -0.0010105331 -0.029983305 0.038728582 -0.011776876 -409.5392 0 Loop time of 0.342633 on 1 procs for 390 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 = -409.538626104 -409.539202888 -409.539202888 Force two-norm initial, final = 0.322897 5.83815e-05 Force max component initial, final = 0.306673 3.32292e-05 Final line search alpha, max atom move = 1 3.32292e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28052 | 0.28052 | 0.28052 | 0.0 | 81.87 Neigh | 0.013674 | 0.013674 | 0.013674 | 0.0 | 3.99 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 2.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.11 Other | | 0.03799 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1675837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675837 -409.52421 -409.52421 64.382873 14.155792 -0.083311572 179.07614 -409.52421 0 1675900 -409.52436 -409.52436 3.1263919 2.5203856 4.060269 2.7985213 -409.52436 0 1676000 -409.52436 -409.52436 0.53624421 -0.0057137015 1.9012892 -0.28684284 -409.52436 0 1676100 -409.52436 -409.52436 0.12732448 0.23940933 0.02217425 0.12038985 -409.52436 0 1676200 -409.52436 -409.52436 0.0031196597 0.029696088 0.055237042 -0.07557415 -409.52436 0 1676283 -409.52436 -409.52436 -0.00074951479 -0.0011140482 -0.00039739419 -0.00073710197 -409.52436 0 Loop time of 0.424103 on 1 procs for 446 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 = -409.524207268 -409.524363828 -409.524363828 Force two-norm initial, final = 0.162644 1.21699e-06 Force max component initial, final = 0.153648 9.5591e-07 Final line search alpha, max atom move = 1 9.5591e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35834 | 0.35834 | 0.35834 | 0.0 | 84.49 Neigh | 0.01085 | 0.01085 | 0.01085 | 0.0 | 2.56 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 5.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.10 Other | | 0.03321 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1676283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676283 -409.52392 -409.52392 1.7596069 13.017452 -12.858751 5.1201199 -409.52392 0 1676300 -409.52393 -409.52393 -0.48849105 0.57712392 -0.34602831 -1.6965688 -409.52393 0 1676400 -409.52393 -409.52393 0.010135363 0.40394677 0.027856798 -0.40139748 -409.52393 0 1676500 -409.52393 -409.52393 0.00032119963 0.0024676189 0.0039321224 -0.0054361425 -409.52393 0 1676600 -409.52393 -409.52393 0.00025838853 0.00087921379 0.0006837509 -0.00078779908 -409.52393 0 1676700 -409.52393 -409.52393 1.8104439e-08 -1.0883768e-07 3.8841413e-07 -2.2526314e-07 -409.52393 0 1676726 -409.52393 -409.52393 -2.7491867e-08 -1.711097e-08 -2.176417e-08 -4.3600461e-08 -409.52393 0 Loop time of 0.386352 on 1 procs for 443 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 = -409.523916797 -409.523926168 -409.523926168 Force two-norm initial, final = 0.020906 4.56702e-11 Force max component initial, final = 0.0111697 3.74117e-11 Final line search alpha, max atom move = 1 3.74117e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33648 | 0.33648 | 0.33648 | 0.0 | 87.09 Neigh | 0.004333 | 0.004333 | 0.004333 | 0.0 | 1.12 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 2.83 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.03403 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1676726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676726 -409.53766 -409.53766 -61.012086 8.7821712 -26.045146 -165.77328 -409.53766 0 1676800 -409.5378 -409.5378 -0.52449913 -0.62544978 -1.6339264 0.68587876 -409.5378 0 1676900 -409.5378 -409.5378 -0.48474919 -1.3747991 -0.18892147 0.10947305 -409.5378 0 1677000 -409.5378 -409.5378 -0.43632849 -0.073425964 -1.1875267 -0.048032829 -409.5378 0 1677100 -409.5378 -409.5378 0.68132556 0.47438132 1.0034719 0.56612343 -409.5378 0 1677200 -409.5378 -409.5378 0.014657357 0.057952994 0.073160786 -0.087141708 -409.5378 0 1677300 -409.5378 -409.5378 0.0022592524 0.001427426 0.0022334715 0.0031168596 -409.5378 0 1677400 -409.5378 -409.5378 0.0017039383 0.0013662029 0.0015992156 0.0021463963 -409.5378 0 1677500 -409.5378 -409.5378 -2.3542786e-08 -2.1580239e-08 -2.7998131e-08 -2.1049988e-08 -409.5378 0 1677566 -409.5378 -409.5378 -3.25406e-08 -2.850143e-08 5.9575921e-09 -7.5077963e-08 -409.5378 0 Loop time of 0.710615 on 1 procs for 840 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 = -409.53766089 -409.537800448 -409.537800448 Force two-norm initial, final = 0.152085 6.92468e-11 Force max component initial, final = 0.142243 6.44211e-11 Final line search alpha, max atom move = 1 6.44211e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61993 | 0.61993 | 0.61993 | 0.0 | 87.24 Neigh | 0.0085058 | 0.0085058 | 0.0085058 | 0.0 | 1.20 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 2.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.11 Other | | 0.06106 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1677566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677566 -409.56442 -409.56442 -124.12 4.538675 -39.464291 -337.43437 -409.56442 0 1677600 -409.56493 -409.56493 7.3266805 35.725678 39.681382 -53.427019 -409.56493 0 1677700 -409.56496 -409.56496 4.3369534 3.166059 0.45681934 9.3879817 -409.56496 0 1677800 -409.56496 -409.56496 1.9231337 0.65108554 5.0627963 0.055519233 -409.56496 0 1677900 -409.56496 -409.56496 1.6497411 1.4495606 -0.24020838 3.7398711 -409.56496 0 1678000 -409.56496 -409.56496 0.076420335 0.10531972 0.021920369 0.10202091 -409.56496 0 1678100 -409.56496 -409.56496 -0.00020394666 -0.00028102562 -0.00030822257 -2.2591795e-05 -409.56496 0 1678200 -409.56496 -409.56496 -6.7009591e-07 -3.9578731e-05 2.6074244e-05 1.1494199e-05 -409.56496 0 1678300 -409.56496 -409.56496 1.1591104e-08 -2.7448841e-07 -1.1517943e-07 4.2444115e-07 -409.56496 0 1678377 -409.56496 -409.56496 1.9179541e-09 2.5947097e-09 -9.2270148e-11 3.2514227e-09 -409.56496 0 Loop time of 0.692474 on 1 procs for 811 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 = -409.564416656 -409.564958879 -409.564958879 Force two-norm initial, final = 0.306381 5.08664e-12 Force max component initial, final = 0.289521 2.78973e-12 Final line search alpha, max atom move = 1 2.78973e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58567 | 0.58567 | 0.58567 | 0.0 | 84.58 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.25 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.11 Other | | 0.06441 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1678377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678377 -409.60309 -409.60309 -176.73507 27.016947 -47.806886 -509.41528 -409.60309 0 1678400 -409.60419 -409.60419 -22.672432 -35.796628 -16.989734 -15.230933 -409.60419 0 1678500 -409.60428 -409.60428 -5.2378542 -3.300647 -14.79747 2.3845539 -409.60428 0 1678600 -409.60429 -409.60429 0.54582493 -0.74032668 2.7016956 -0.3238941 -409.60429 0 1678700 -409.60429 -409.60429 0.16741618 -0.39395925 0.7766332 0.11957457 -409.60429 0 1678800 -409.60429 -409.60429 -0.26082097 -0.00015427667 -0.19887966 -0.58342896 -409.60429 0 1678900 -409.60429 -409.60429 0.024486797 -0.056141525 0.030524739 0.099077177 -409.60429 0 1679000 -409.60429 -409.60429 0.0015131561 0.0063561613 0.0026863819 -0.004503075 -409.60429 0 1679100 -409.60429 -409.60429 -4.8447038e-07 -4.2327332e-06 3.0747673e-06 -2.9544519e-07 -409.60429 0 1679200 -409.60429 -409.60429 1.0363354e-08 1.27665e-08 8.4245112e-09 9.8990514e-09 -409.60429 0 1679207 -409.60429 -409.60429 -8.1712392e-09 -6.9074763e-09 -1.0497981e-08 -7.1082602e-09 -409.60429 0 Loop time of 0.780119 on 1 procs for 830 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.603094054 -409.604289203 -409.604289203 Force two-norm initial, final = 0.460644 1.49842e-11 Force max component initial, final = 0.437029 9.00499e-12 Final line search alpha, max atom move = 1 9.00499e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61744 | 0.61744 | 0.61744 | 0.0 | 79.15 Neigh | 0.038796 | 0.038796 | 0.038796 | 0.0 | 4.97 Comm | 0.04136 | 0.04136 | 0.04136 | 0.0 | 5.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.11 Other | | 0.08154 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 96 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 : 1679207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679207 -409.65304 -409.65304 -216.95025 78.576065 -46.690876 -682.73593 -409.65304 0 1679300 -409.65512 -409.65512 24.144294 19.709937 32.9115 19.811445 -409.65512 0 1679400 -409.65512 -409.65512 0.94833206 1.4578829 2.2886165 -0.90150321 -409.65512 0 1679500 -409.65512 -409.65512 0.43016423 -0.24960989 1.0032951 0.53680746 -409.65512 0 1679600 -409.65512 -409.65512 0.21847647 0.19300002 0.23267308 0.2297563 -409.65512 0 1679700 -409.65512 -409.65512 -0.0091233637 -0.0082798606 -0.0094945891 -0.0095956412 -409.65512 0 1679800 -409.65512 -409.65512 -0.00014281521 -0.0001948372 1.7168914e-05 -0.00025077734 -409.65512 0 1679806 -409.65512 -409.65512 -7.1909665e-05 0.00044288351 -0.00050316911 -0.00015544339 -409.65512 0 Loop time of 0.554207 on 1 procs for 599 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653038411 -409.655124162 -409.655124162 Force two-norm initial, final = 0.617195 9.16174e-07 Force max component initial, final = 0.58562 4.31519e-07 Final line search alpha, max atom move = 1 4.31519e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45814 | 0.45814 | 0.45814 | 0.0 | 82.67 Neigh | 0.025992 | 0.025992 | 0.025992 | 0.0 | 4.69 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.05322 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1679806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679806 -409.71408 -409.71408 -257.80213 123.62259 -40.398969 -856.63001 -409.71408 0 1679900 -409.7173 -409.7173 3.0882702 15.056094 -2.5352603 -3.2560232 -409.7173 0 1680000 -409.71731 -409.71731 0.85383481 0.61441832 -0.043747646 1.9908338 -409.71731 0 1680100 -409.71731 -409.71731 0.094666072 0.0099944888 0.054294874 0.21970885 -409.71731 0 1680200 -409.71731 -409.71731 -0.027316421 -0.033321219 -0.023555414 -0.02507263 -409.71731 0 1680274 -409.71731 -409.71731 0.00099818001 0.0013798461 0.00073648032 0.00087821362 -409.71731 0 Loop time of 0.443815 on 1 procs for 468 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 = -409.714080264 -409.71731189 -409.71731189 Force two-norm initial, final = 0.774393 1.57995e-06 Force max component initial, final = 0.734619 1.18284e-06 Final line search alpha, max atom move = 1 1.18284e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35484 | 0.35484 | 0.35484 | 0.0 | 79.95 Neigh | 0.039318 | 0.039318 | 0.039318 | 0.0 | 8.86 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 2.99 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.03586 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1680274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680274 -409.78657 -409.78657 -312.72696 124.29355 -39.178035 -1023.2964 -409.78657 0 1680300 -409.79083 -409.79083 -14.580217 -6.073879 -11.385896 -26.280875 -409.79083 0 1680400 -409.7912 -409.7912 -2.071362 -11.928896 7.7449292 -2.0301189 -409.7912 0 1680500 -409.7912 -409.7912 -0.070563909 -0.24629346 -0.22851514 0.26311688 -409.7912 0 1680600 -409.7912 -409.7912 0.030805496 0.088795208 -0.11073475 0.11435604 -409.7912 0 1680700 -409.7912 -409.7912 -0.0024282083 -0.023324128 0.046897544 -0.030858042 -409.7912 0 1680718 -409.7912 -409.7912 -0.00056110122 -0.0059630936 0.0072235723 -0.0029437823 -409.7912 0 Loop time of 0.427624 on 1 procs for 444 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 = -409.786567638 -409.791198692 -409.791198692 Force two-norm initial, final = 0.921461 1.11024e-05 Force max component initial, final = 0.877318 6.19137e-06 Final line search alpha, max atom move = 1 6.19137e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33344 | 0.33344 | 0.33344 | 0.0 | 77.98 Neigh | 0.038754 | 0.038754 | 0.038754 | 0.0 | 9.06 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.11 Other | | 0.04211 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1680718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680718 -409.87129 -409.87129 -377.74528 80.707502 -45.292766 -1168.6506 -409.87129 0 1680800 -409.87738 -409.87738 62.15729 155.34001 -36.469449 67.601306 -409.87738 0 1680900 -409.87746 -409.87746 -1.4252295 -0.714435 -1.9296112 -1.6316422 -409.87746 0 1681000 -409.87746 -409.87746 0.46131795 0.65671946 0.35406579 0.3731686 -409.87746 0 1681100 -409.87746 -409.87746 -0.21834802 -0.41734455 0.014204274 -0.25190378 -409.87746 0 1681200 -409.87746 -409.87746 3.3584728e-05 0.0020537952 -0.0023342518 0.00038121084 -409.87746 0 1681300 -409.87746 -409.87746 2.4537436e-06 5.4641997e-06 6.6481643e-06 -4.7511332e-06 -409.87746 0 1681400 -409.87746 -409.87746 -4.7161997e-08 2.2611448e-07 -2.2251834e-07 -1.4508214e-07 -409.87746 0 1681500 -409.87746 -409.87746 2.800178e-08 3.0942826e-08 2.5977265e-08 2.7085248e-08 -409.87746 0 1681525 -409.87746 -409.87746 4.221703e-09 1.7718196e-08 4.9887076e-09 -1.0041794e-08 -409.87746 0 Loop time of 0.725053 on 1 procs for 807 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 = -409.871288649 -409.877459713 -409.877459713 Force two-norm initial, final = 1.04825 2.52957e-11 Force max component initial, final = 1.00162 1.51777e-11 Final line search alpha, max atom move = 1 1.51777e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60698 | 0.60698 | 0.60698 | 0.0 | 83.71 Neigh | 0.034669 | 0.034669 | 0.034669 | 0.0 | 4.78 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 3.01 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.11 Other | | 0.06057 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 85 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 : 1681525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681525 -409.9686 -409.9686 -425.15464 39.245891 -42.079758 -1272.63 -409.9686 0 1681600 -409.97609 -409.97609 39.568767 130.13633 59.159256 -70.589286 -409.97609 0 1681700 -409.97614 -409.97614 -0.58395324 6.4700018 -2.1698197 -6.0520418 -409.97614 0 1681800 -409.97614 -409.97614 -1.4493358 -4.160985 -1.824914 1.6378915 -409.97614 0 1681900 -409.97614 -409.97614 0.25570694 0.10220966 0.29440554 0.37050561 -409.97614 0 1682000 -409.97614 -409.97614 0.00026558378 0.0018003668 0.007994657 -0.0089982724 -409.97614 0 1682100 -409.97614 -409.97614 3.1823288e-07 1.0787424e-05 -7.1710108e-06 -2.6617144e-06 -409.97614 0 1682200 -409.97614 -409.97614 1.5227844e-08 -4.5495133e-09 1.2308492e-07 -7.2851874e-08 -409.97614 0 1682289 -409.97614 -409.97614 6.1167813e-09 1.9367012e-08 -1.1886266e-08 1.0869598e-08 -409.97614 0 Loop time of 0.598172 on 1 procs for 764 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 = -409.968603859 -409.976141394 -409.976141394 Force two-norm initial, final = 1.14102 2.2174e-11 Force max component initial, final = 1.09033 1.65832e-11 Final line search alpha, max atom move = 1 1.65832e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4862 | 0.4862 | 0.4862 | 0.0 | 81.28 Neigh | 0.035277 | 0.035277 | 0.035277 | 0.0 | 5.90 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 3.42 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.13 Other | | 0.05531 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 84 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 : 1682289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682289 -410.07683 -410.07683 -434.93589 25.495609 -12.936445 -1317.3668 -410.07683 0 1682300 -410.08373 -410.08373 -122.42369 -106.24281 -139.70887 -121.31939 -410.08373 0 1682400 -410.08515 -410.08515 4.3047623 37.015586 -9.4794738 -14.621826 -410.08515 0 1682500 -410.08518 -410.08518 -1.0317833 -1.070667 -1.2913197 -0.73336335 -410.08518 0 1682600 -410.08518 -410.08518 0.16783127 0.022365493 0.15594531 0.32518302 -410.08518 0 1682700 -410.08518 -410.08518 0.12715603 0.022283448 -0.0060374768 0.36522212 -410.08518 0 1682745 -410.08518 -410.08518 -0.010060278 0.0022810212 -0.08062925 0.048167396 -410.08518 0 Loop time of 0.370878 on 1 procs for 456 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 = -410.076827969 -410.085181462 -410.085181462 Force two-norm initial, final = 1.18272 8.16602e-05 Force max component initial, final = 1.12821 6.9025e-05 Final line search alpha, max atom move = 1 6.9025e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28215 | 0.28215 | 0.28215 | 0.0 | 76.08 Neigh | 0.042407 | 0.042407 | 0.042407 | 0.0 | 11.43 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03231 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 102 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 : 1682745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682745 -410.19139 -410.19139 -409.91823 21.358322 40.716716 -1291.8297 -410.19139 0 1682800 -410.19958 -410.19958 -18.314838 8.3206247 -64.845441 1.5803015 -410.19958 0 1682900 -410.19977 -410.19977 1.5673042 8.6142158 1.0039198 -4.9162231 -410.19977 0 1683000 -410.19977 -410.19977 2.8018622 5.2518747 1.2220799 1.9316321 -410.19977 0 1683100 -410.19977 -410.19977 -0.030648843 -0.16296538 -0.12581787 0.19683672 -410.19977 0 1683200 -410.19977 -410.19977 0.0021713977 -0.0083417262 0.0053840099 0.0094719093 -410.19977 0 1683300 -410.19977 -410.19977 0.00085149426 -0.00021139122 0.0031727889 -0.00040691486 -410.19977 0 1683378 -410.19977 -410.19977 -2.7786932e-05 -2.9234829e-05 -1.5739931e-05 -3.8386035e-05 -410.19977 0 Loop time of 0.539947 on 1 procs for 633 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 = -410.191389288 -410.19977045 -410.19977045 Force two-norm initial, final = 1.16345 7.34561e-08 Force max component initial, final = 1.1059 3.28686e-08 Final line search alpha, max atom move = 1 3.28686e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42757 | 0.42757 | 0.42757 | 0.0 | 79.19 Neigh | 0.041188 | 0.041188 | 0.041188 | 0.0 | 7.63 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.13 Other | | 0.05165 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 94 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 : 1683378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683378 -410.30531 -410.30531 -362.83471 0.020025599 107.30704 -1195.8312 -410.30531 0 1683400 -410.31217 -410.31217 -56.855656 -4.0505592 -174.1015 7.5850868 -410.31217 0 1683500 -410.31287 -410.31287 -0.73975507 0.15411484 -2.8538165 0.48043646 -410.31287 0 1683600 -410.31288 -410.31288 -0.18247919 -1.0660529 1.3602034 -0.84158805 -410.31288 0 1683700 -410.31288 -410.31288 -0.021586664 -0.64967255 0.30688254 0.27803001 -410.31288 0 1683800 -410.31288 -410.31288 -0.70257989 -0.15654534 -1.0383466 -0.91284771 -410.31288 0 1683900 -410.31288 -410.31288 -0.00057100025 -0.00087126467 -0.00067273196 -0.00016900413 -410.31288 0 1683954 -410.31288 -410.31288 -0.00010720486 -2.0886175e-05 -0.00017509271 -0.00012563569 -410.31288 0 Loop time of 0.491227 on 1 procs for 576 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 = -410.305308682 -410.31288366 -410.31288366 Force two-norm initial, final = 1.08411 2.05806e-07 Force max component initial, final = 1.02335 1.49782e-07 Final line search alpha, max atom move = 1 1.49782e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39922 | 0.39922 | 0.39922 | 0.0 | 81.27 Neigh | 0.031606 | 0.031606 | 0.031606 | 0.0 | 6.43 Comm | 0.016075 | 0.016075 | 0.016075 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.11 Other | | 0.04368 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15716 ave 15716 max 15716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15716 Ave neighs/atom = 135.483 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 : 1683954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683954 -410.4103 -410.4103 -303.26193 -49.575357 175.53438 -1035.7448 -410.4103 0 1684000 -410.41616 -410.41616 17.555633 -20.014881 29.305393 43.376387 -410.41616 0 1684100 -410.41634 -410.41634 -10.162799 -26.885598 7.9542521 -11.557052 -410.41634 0 1684200 -410.41634 -410.41634 -0.053195754 -0.25042514 0.27426666 -0.18342878 -410.41634 0 1684300 -410.41634 -410.41634 -0.98041747 -0.40072253 -1.8054859 -0.73504393 -410.41634 0 1684400 -410.41634 -410.41634 -0.0010677671 0.038803672 0.091262847 -0.13326982 -410.41634 0 1684500 -410.41634 -410.41634 0.00044882932 0.00083834644 0.00022827135 0.00027987019 -410.41634 0 1684600 -410.41634 -410.41634 6.2645878e-06 -1.0296825e-05 -8.3468481e-05 0.00011255907 -410.41634 0 1684700 -410.41634 -410.41634 -7.6744532e-07 -7.8369328e-07 -7.0763539e-07 -8.110073e-07 -410.41634 0 1684747 -410.41634 -410.41634 -3.5753483e-08 -1.5844602e-08 -7.7744705e-08 -1.3671142e-08 -410.41634 0 Loop time of 0.717195 on 1 procs for 793 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 = -410.410296567 -410.41633965 -410.41633965 Force two-norm initial, final = 0.95232 7.13639e-11 Force max component initial, final = 0.88609 6.64862e-11 Final line search alpha, max atom move = 1 6.64862e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58905 | 0.58905 | 0.58905 | 0.0 | 82.13 Neigh | 0.025552 | 0.025552 | 0.025552 | 0.0 | 3.56 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 2.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.08129 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1684747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684747 -410.49805 -410.49805 -236.14128 -123.21599 238.52916 -823.737 -410.49805 0 1684800 -410.50203 -410.50203 14.65047 18.222549 -15.664432 41.393291 -410.50203 0 1684900 -410.50212 -410.50212 4.1112767 10.428199 3.871537 -1.9659058 -410.50212 0 1685000 -410.50213 -410.50213 1.1275247 2.0636575 -1.0728013 2.3917178 -410.50213 0 1685100 -410.50213 -410.50213 0.4509399 -1.2674867 3.6872216 -1.0669152 -410.50213 0 1685200 -410.50213 -410.50213 -0.018535251 -0.016415258 -0.017990266 -0.021200227 -410.50213 0 1685300 -410.50213 -410.50213 -0.00011195358 -0.00031963039 -0.0002729136 0.00025668324 -410.50213 0 1685400 -410.50213 -410.50213 -8.6147614e-07 4.4780522e-06 1.1001123e-05 -1.8063603e-05 -410.50213 0 1685500 -410.50213 -410.50213 -1.7868462e-07 -3.3106107e-07 -2.6942693e-07 6.4434147e-08 -410.50213 0 1685525 -410.50213 -410.50213 -6.7162563e-09 -5.6559582e-09 -6.3432233e-09 -8.1495874e-09 -410.50213 0 Loop time of 0.750101 on 1 procs for 778 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 = -410.498047197 -410.502126196 -410.502126196 Force two-norm initial, final = 0.784672 1.31033e-11 Force max component initial, final = 0.704548 6.97205e-12 Final line search alpha, max atom move = 1 6.97205e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61397 | 0.61397 | 0.61397 | 0.0 | 81.85 Neigh | 0.049356 | 0.049356 | 0.049356 | 0.0 | 6.58 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 2.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06525 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1685525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685525 -410.56184 -410.56184 -163.63989 -207.32007 293.13669 -576.73628 -410.56184 0 1685600 -410.56397 -410.56397 -3.9032495 -4.183367 -1.6142773 -5.9121044 -410.56397 0 1685700 -410.56398 -410.56398 0.68137419 0.09544255 1.9246923 0.023987761 -410.56398 0 1685800 -410.56398 -410.56398 0.16979611 0.32168138 0.044919059 0.1427879 -410.56398 0 1685900 -410.56398 -410.56398 0.079837023 0.12549904 0.050043465 0.063968565 -410.56398 0 1686000 -410.56398 -410.56398 0.010670443 0.019249373 -0.010838857 0.023600812 -410.56398 0 1686100 -410.56398 -410.56398 0.0024133081 -0.0020148184 -0.00075910276 0.010013845 -410.56398 0 1686200 -410.56398 -410.56398 0.00043132311 -0.0012024929 0.0015356886 0.00096077367 -410.56398 0 1686300 -410.56398 -410.56398 3.552212e-08 1.7634364e-06 -2.6302639e-06 9.7339392e-07 -410.56398 0 1686400 -410.56398 -410.56398 2.0827518e-07 2.0895694e-07 2.4262392e-07 1.7324468e-07 -410.56398 0 1686414 -410.56398 -410.56398 -1.8586172e-08 -2.4009202e-08 -1.93969e-08 -1.2352414e-08 -410.56398 0 Loop time of 0.754044 on 1 procs for 889 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 = -410.561835638 -410.563983455 -410.563983455 Force two-norm initial, final = 0.61038 3.47562e-11 Force max component initial, final = 0.493198 2.05309e-11 Final line search alpha, max atom move = 1 2.05309e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63291 | 0.63291 | 0.63291 | 0.0 | 83.94 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 2.99 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 4.29 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.11 Other | | 0.06521 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1686414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686414 -410.59811 -410.59811 -89.756075 -287.07967 335.89574 -318.08429 -410.59811 0 1686500 -410.59885 -410.59885 11.607899 0.2174668 24.739737 9.8664924 -410.59885 0 1686600 -410.59887 -410.59887 1.4497006 -0.52270078 3.4739873 1.3978152 -410.59887 0 1686700 -410.59887 -410.59887 1.2929915 0.43019564 3.6819548 -0.23317591 -410.59887 0 1686800 -410.59887 -410.59887 0.021889052 -0.75611445 0.98703436 -0.16525275 -410.59887 0 1686900 -410.59887 -410.59887 0.051188379 -0.0573636 0.075964038 0.1349647 -410.59887 0 1687000 -410.59887 -410.59887 0.0056752203 -0.00066672569 0.0080420213 0.0096503654 -410.59887 0 1687100 -410.59887 -410.59887 0.00020789978 -0.0003920981 -0.0012562517 0.0022720491 -410.59887 0 1687200 -410.59887 -410.59887 -1.3494221e-08 -9.3086491e-08 1.7682204e-07 -1.2421821e-07 -410.59887 0 1687243 -410.59887 -410.59887 3.3501008e-09 -3.6580021e-09 5.7659407e-09 7.9423639e-09 -410.59887 0 Loop time of 0.749517 on 1 procs for 829 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 = -410.598114638 -410.598866874 -410.598866874 Force two-norm initial, final = 0.477803 1.52443e-11 Force max component initial, final = 0.287208 6.79182e-12 Final line search alpha, max atom move = 1 6.79182e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61517 | 0.61517 | 0.61517 | 0.0 | 82.08 Neigh | 0.043198 | 0.043198 | 0.043198 | 0.0 | 5.76 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.81 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.06911 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1687243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687243 -410.60748 -410.60748 -22.306688 -350.77797 362.85602 -78.998121 -410.60748 0 1687300 -410.60763 -410.60763 1.5840339 0.37127423 0.11819433 4.262633 -410.60763 0 1687400 -410.60763 -410.60763 -0.69513649 -1.4365284 0.10782263 -0.7567037 -410.60763 0 1687500 -410.60763 -410.60763 -0.16328343 -0.17727662 -0.14714863 -0.16542504 -410.60763 0 1687600 -410.60763 -410.60763 -1.0167201 -1.1896266 -0.88980872 -0.97072512 -410.60763 0 1687700 -410.60763 -410.60763 0.0078080184 0.045739464 0.0074001303 -0.029715539 -410.60763 0 1687800 -410.60763 -410.60763 0.0036506062 0.01099974 -0.016746224 0.016698303 -410.60763 0 1687900 -410.60763 -410.60763 -0.00074956599 -0.00013550364 -0.0005212327 -0.0015919616 -410.60763 0 1688000 -410.60763 -410.60763 -5.0079942e-06 6.6526756e-05 4.8976081e-05 -0.00013052682 -410.60763 0 1688100 -410.60763 -410.60763 2.9000998e-09 -4.1558073e-10 3.5579687e-09 5.5579114e-09 -410.60763 0 1688151 -410.60763 -410.60763 1.8551733e-09 1.7839553e-09 4.9441008e-10 3.2871546e-09 -410.60763 0 Loop time of 0.742798 on 1 procs for 908 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 = -410.607479778 -410.607634154 -410.607634154 Force two-norm initial, final = 0.438016 4.43678e-12 Force max component initial, final = 0.31024 2.81057e-12 Final line search alpha, max atom move = 1 2.81057e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64689 | 0.64689 | 0.64689 | 0.0 | 87.09 Neigh | 0.0073366 | 0.0073366 | 0.0073366 | 0.0 | 0.99 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 2.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.12 Other | | 0.06604 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 1688151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688151 -410.59431 -410.59431 30.123295 -390.75723 370.39227 110.73485 -410.59431 0 1688200 -410.5945 -410.5945 -0.27494347 1.8005824 3.1104681 -5.7358809 -410.5945 0 1688300 -410.59451 -410.59451 0.61085254 0.77878565 0.2596963 0.79407568 -410.59451 0 1688400 -410.59451 -410.59451 0.64159054 0.15418573 1.8134635 -0.042877589 -410.59451 0 1688500 -410.59451 -410.59451 1.5754863 2.0558127 0.4925032 2.1781429 -410.59451 0 1688600 -410.59451 -410.59451 0.010476436 0.010130604 0.030160861 -0.0088621561 -410.59451 0 1688700 -410.59451 -410.59451 0.00018769629 0.0013890457 -0.00021835898 -0.0006075979 -410.59451 0 1688757 -410.59451 -410.59451 0.00070881827 0.00038758205 0.00085185222 0.00088702054 -410.59451 0 Loop time of 0.53113 on 1 procs for 606 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 = -410.594307772 -410.594506787 -410.594506787 Force two-norm initial, final = 0.471847 1.10358e-06 Force max component initial, final = 0.334089 7.58356e-07 Final line search alpha, max atom move = 1 7.58356e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4667 | 0.4667 | 0.4667 | 0.0 | 87.87 Neigh | 0.0045867 | 0.0045867 | 0.0045867 | 0.0 | 0.86 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.11 Other | | 0.04465 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 Neighbor list builds = 12 Dangerous builds = 9 All done Total wall time: 0:27:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (4.42736 2.55614 121.051) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90315 5.11228 6.26123 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.3881 -409.3881 4162.1892 -1059.8229 -1059.8229 14606.213 -409.3881 0 100 -410.11348 -410.11348 128.07025 -6.8007 -202.90362 593.91506 -410.11348 0 200 -410.1192 -410.1192 5.7973562 45.67639 -57.14122 28.856899 -410.1192 0 300 -410.12118 -410.12118 -7.7208402 -1.4759078 -12.831687 -8.8549258 -410.12118 0 400 -410.27283 -410.27283 -1152.6231 -1791.4391 -911.26825 -755.16184 -410.27283 0 500 -410.49554 -410.49554 -328.40385 -194.7153 -71.067856 -719.42839 -410.49554 0 600 -410.57131 -410.57131 -49.453397 -39.565575 -167.01153 58.216911 -410.57131 0 700 -410.58385 -410.58385 -98.592667 -27.084059 -149.06716 -119.62678 -410.58385 0 800 -410.60109 -410.60109 18.15458 257.40106 88.07764 -291.01496 -410.60109 0 900 -410.60909 -410.60909 -0.64824016 9.1160897 -83.181282 72.120471 -410.60909 0 1000 -410.61249 -410.61249 -13.788369 -21.000419 16.985767 -37.350455 -410.61249 0 1100 -410.61394 -410.61394 32.742049 34.998376 -13.607163 76.834934 -410.61394 0 1200 -410.61437 -410.61437 -4.6641027 -5.1390931 10.831227 -19.684442 -410.61437 0 1300 -410.6146 -410.6146 3.1735599 3.0141407 3.069156 3.4373829 -410.6146 0 1400 -410.61466 -410.61466 -8.0442527 -9.8792318 -5.4669019 -8.7866245 -410.61466 0 1500 -410.61474 -410.61474 -5.353696 -9.0207876 0.2351191 -7.2754196 -410.61474 0 1600 -410.61476 -410.61476 -0.40350402 4.3557781 -2.5550608 -3.0112294 -410.61476 0 1700 -410.61476 -410.61476 2.3945716 -1.3482807 2.9329455 5.5990501 -410.61476 0 1800 -410.61477 -410.61477 -1.9052817 3.1624007 2.1949437 -11.073189 -410.61477 0 1900 -410.61477 -410.61477 1.6972231 2.1656336 1.4067868 1.519249 -410.61477 0 2000 -410.61477 -410.61477 0.033758214 -0.20374339 0.0093116488 0.29570639 -410.61477 0 2100 -410.61477 -410.61477 -0.14931656 -0.13115825 -0.20193584 -0.1148556 -410.61477 0 2200 -410.61477 -410.61477 0.024847604 0.14559107 -0.086618728 0.015570471 -410.61477 0 2300 -410.61477 -410.61477 -0.003363209 -0.0054773375 6.5710258e-05 -0.0046779996 -410.61477 0 2400 -410.61477 -410.61477 -0.00041947056 -0.00055712224 -0.00037696146 -0.00032432799 -410.61477 0 2500 -410.61477 -410.61477 -1.5367623e-06 -1.4411128e-06 -2.2624544e-06 -9.0671953e-07 -410.61477 0 2600 -410.61477 -410.61477 4.9490463e-08 5.4379582e-06 -4.911307e-06 -3.7817983e-07 -410.61477 0 2700 -410.61477 -410.61477 6.6782533e-08 1.7951789e-07 -8.9850944e-08 1.1068066e-07 -410.61477 0 2800 -410.61477 -410.61477 -4.9803405e-08 -9.7471042e-08 4.9151325e-09 -5.6854306e-08 -410.61477 0 2879 -410.61477 -410.61477 -1.9557225e-08 -9.7027977e-08 7.2384292e-08 -3.4027989e-08 -410.61477 0 Loop time of 2.76986 on 1 procs for 2879 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 = -409.388104436 -410.614770687 -410.614770687 Force two-norm initial, final = 13.893 1.08586e-10 Force max component initial, final = 12.4889 8.3169e-11 Final line search alpha, max atom move = 1 8.3169e-11 Iterations, force evaluations = 2879 5756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0164 | 2.0164 | 2.0164 | 0.0 | 72.80 Neigh | 0.4116 | 0.4116 | 0.4116 | 0.0 | 14.86 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 3.67 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2397 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 853 Dangerous builds = 494 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 : 2879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2879 -409.31858 -409.31858 4321.0839 2222.4356 -4262.5506 15003.367 -409.31858 0 2900 -410.02083 -410.02083 362.99383 226.1654 632.74755 230.06853 -410.02083 0 3000 -410.38176 -410.38176 -1633.7071 -1364.4895 -2616.1466 -920.48528 -410.38176 0 3100 -410.51861 -410.51861 -1498.5727 -867.33716 -1831.5008 -1796.88 -410.51861 0 3200 -410.5952 -410.5952 -251.36969 -172.3562 -288.0761 -293.67677 -410.5952 0 3300 -410.60434 -410.60434 -52.839119 -62.845144 -79.485122 -16.18709 -410.60434 0 3400 -410.60657 -410.60657 -3.3591806 -8.8429489 4.1847207 -5.4193136 -410.60657 0 3500 -410.60724 -410.60724 2.8688041 -0.92103907 7.0781428 2.4493085 -410.60724 0 3600 -410.60739 -410.60739 -7.7639479 -14.004001 -4.0796818 -5.2081607 -410.60739 0 3700 -410.60757 -410.60757 5.1129488 0.50196302 13.398855 1.438028 -410.60757 0 3800 -410.6077 -410.6077 5.9218397 10.782671 7.76666 -0.78381227 -410.6077 0 3900 -410.60781 -410.60781 4.7152919 8.8775398 1.9826553 3.2856806 -410.60781 0 4000 -410.60782 -410.60782 -0.58472198 4.3188987 -1.8644411 -4.2086235 -410.60782 0 4100 -410.60784 -410.60784 -8.8043474 -14.745149 -4.6326923 -7.0352013 -410.60784 0 4200 -410.60785 -410.60785 -0.7177584 -0.86844347 -0.58909389 -0.69573784 -410.60785 0 4300 -410.60785 -410.60785 -0.63678556 -1.3104144 -1.777448 1.1775058 -410.60785 0 4400 -410.60785 -410.60785 0.61315176 0.66589926 0.34913518 0.82442085 -410.60785 0 4500 -410.60785 -410.60785 1.1267452 0.34191382 1.0247677 2.013554 -410.60785 0 4600 -410.60785 -410.60785 0.40988864 0.43537468 0.67450327 0.11978797 -410.60785 0 4700 -410.60785 -410.60785 1.297555 -1.8461705 1.8901874 3.8486482 -410.60785 0 4800 -410.60785 -410.60785 -0.12235384 -0.27284944 0.34426533 -0.43847742 -410.60785 0 4900 -410.60785 -410.60785 0.46537384 0.27305523 0.87591495 0.24715133 -410.60785 0 5000 -410.60785 -410.60785 0.0002228488 0.016047688 -0.020858955 0.0054798134 -410.60785 0 5100 -410.60785 -410.60785 -0.0004507424 -0.003589058 -0.0031942774 0.0054311082 -410.60785 0 5200 -410.60785 -410.60785 0.00017228676 0.00020347791 0.00016564337 0.00014773899 -410.60785 0 5300 -410.60785 -410.60785 -2.7944219e-05 -0.00023668158 -7.3814404e-05 0.00022666333 -410.60785 0 5400 -410.60785 -410.60785 1.0336654e-05 1.0182168e-05 1.0389126e-05 1.0438666e-05 -410.60785 0 5424 -410.60785 -410.60785 3.7352907e-08 -2.4743929e-07 -1.3500819e-05 1.3860317e-05 -410.60785 0 Loop time of 2.40558 on 1 procs for 2545 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 = -409.318580623 -410.607854298 -410.607854298 Force two-norm initial, final = 14.764 1.96262e-08 Force max component initial, final = 12.8273 1.18495e-08 Final line search alpha, max atom move = 1 1.18495e-08 Iterations, force evaluations = 2545 5089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7928 | 1.7928 | 1.7928 | 0.0 | 74.52 Neigh | 0.27222 | 0.27222 | 0.27222 | 0.0 | 11.32 Comm | 0.084683 | 0.084683 | 0.084683 | 0.0 | 3.52 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2554 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 534 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5424 -410.60755 -410.60755 0.59607066 -60.96591 60.423747 2.3303757 -410.60755 0 5500 -410.60755 -410.60755 0.091492275 0.127928 0.18336149 -0.036812671 -410.60755 0 5600 -410.60755 -410.60755 0.10775111 -0.02732378 0.27094168 0.07963543 -410.60755 0 5700 -410.60755 -410.60755 0.00021993507 -6.6705199e-06 0.00017141333 0.0004950624 -410.60755 0 5800 -410.60755 -410.60755 0.00011930692 7.2615287e-05 0.00017487938 0.00011042608 -410.60755 0 5851 -410.60755 -410.60755 -3.9436858e-08 -4.5730699e-08 -3.192641e-08 -4.0653466e-08 -410.60755 0 Loop time of 0.343482 on 1 procs for 427 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 = -410.60755074 -410.607553888 -410.607553888 Force two-norm initial, final = 0.0734795 7.1354e-11 Force max component initial, final = 0.0521246 3.91009e-11 Final line search alpha, max atom move = 1 3.91009e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30316 | 0.30316 | 0.30316 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097144 | 0.0097144 | 0.0097144 | 0.0 | 2.83 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.12 Other | | 0.03014 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 5851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5851 -410.60667 -410.60667 1.9805841 -61.9286 60.513456 7.3568963 -410.60667 0 5900 -410.60667 -410.60667 0.42492814 0.62686597 0.45406959 0.19384886 -410.60667 0 5975 -410.60667 -410.60667 -0.036573201 -0.10171457 -0.052537525 0.044532493 -410.60667 0 Loop time of 0.0925331 on 1 procs for 124 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 = -410.606665339 -410.606668822 -410.606668822 Force two-norm initial, final = 0.0743944 0.000138694 Force max component initial, final = 0.0529477 8.69686e-05 Final line search alpha, max atom move = 1 8.69686e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080273 | 0.080273 | 0.080273 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028811 | 0.0028811 | 0.0028811 | 0.0 | 3.11 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.13 Other | | 0.009241 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 5975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5975 -410.60522 -410.60522 3.2415499 -62.877757 60.463359 12.139048 -410.60522 0 6000 -410.60522 -410.60522 -0.024549892 -0.25374275 0.31292745 -0.13283438 -410.60522 0 6100 -410.60522 -410.60522 -0.018905224 -0.27872583 0.020765636 0.20124452 -410.60522 0 6200 -410.60522 -410.60522 -0.00022659766 0.0063171558 -0.002833575 -0.0041633737 -410.60522 0 6300 -410.60522 -410.60522 -2.77492e-05 -1.5778681e-05 -0.00012668348 5.9214558e-05 -410.60522 0 6400 -410.60522 -410.60522 6.6024228e-08 6.3971506e-08 7.4291373e-08 5.9809806e-08 -410.60522 0 6458 -410.60522 -410.60522 -4.0184725e-09 -1.4460304e-08 -1.8866541e-09 4.2915403e-09 -410.60522 0 Loop time of 0.357333 on 1 procs for 483 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 = -410.605220197 -410.605224336 -410.605224336 Force two-norm initial, final = 0.0754708 1.75252e-11 Force max component initial, final = 0.0537593 1.2364e-11 Final line search alpha, max atom move = 1 1.2364e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30789 | 0.30789 | 0.30789 | 0.0 | 86.16 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.24 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 3.21 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.13 Other | | 0.03657 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 6458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6458 -410.60324 -410.60324 4.4897735 -63.502411 60.430261 16.54147 -410.60324 0 6500 -410.60325 -410.60325 0.57982767 0.90584832 0.66901945 0.16461524 -410.60325 0 6600 -410.60325 -410.60325 0.13477781 0.34117068 -0.0034369133 0.06659966 -410.60325 0 6700 -410.60325 -410.60325 0.054193511 0.21482348 -0.087342975 0.035100031 -410.60325 0 6800 -410.60325 -410.60325 0.010606502 0.043874651 0.0062407069 -0.018295852 -410.60325 0 6900 -410.60325 -410.60325 1.6544589e-05 4.6001293e-05 -1.217706e-05 1.5809534e-05 -410.60325 0 7000 -410.60325 -410.60325 -1.2756945e-09 -1.9804748e-09 3.5953895e-09 -5.4419982e-09 -410.60325 0 7012 -410.60325 -410.60325 -2.4574859e-08 -2.2632869e-08 -2.9895116e-08 -2.1196592e-08 -410.60325 0 Loop time of 0.411464 on 1 procs for 554 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 = -410.603241813 -410.603246796 -410.603246796 Force two-norm initial, final = 0.0765369 3.69619e-11 Force max component initial, final = 0.0542935 2.55586e-11 Final line search alpha, max atom move = 1 2.55586e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35579 | 0.35579 | 0.35579 | 0.0 | 86.47 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.17 Comm | 0.013066 | 0.013066 | 0.013066 | 0.0 | 3.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.12 Other | | 0.04126 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 7012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7012 -410.60076 -410.60076 5.6185801 -64.103725 60.258411 20.701054 -410.60076 0 7100 -410.60076 -410.60076 0.35257673 0.8602304 -0.12337097 0.32087075 -410.60076 0 7200 -410.60076 -410.60076 -0.11232799 -0.002290451 -0.25979862 -0.074894907 -410.60076 0 7237 -410.60076 -410.60076 -0.068351759 -0.018777296 -0.064793453 -0.12148453 -410.60076 0 Loop time of 0.172641 on 1 procs for 225 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 = -410.600757504 -410.600763541 -410.600763541 Force two-norm initial, final = 0.0776595 0.000136643 Force max component initial, final = 0.0548078 0.000103867 Final line search alpha, max atom move = 1 0.000103867 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14883 | 0.14883 | 0.14883 | 0.0 | 86.21 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.41 Comm | 0.0054479 | 0.0054479 | 0.0054479 | 0.0 | 3.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.13 Other | | 0.0174 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 7237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7237 -410.5978 -410.5978 6.599944 -64.592864 59.936128 24.456568 -410.5978 0 7300 -410.5978 -410.5978 -0.74817227 0.57336681 -0.16010569 -2.6577779 -410.5978 0 7400 -410.5978 -410.5978 -0.45593786 -0.17293263 -0.92315307 -0.27172787 -410.5978 0 7500 -410.5978 -410.5978 -0.14970454 -0.25864212 -0.18158252 -0.0088889774 -410.5978 0 7600 -410.5978 -410.5978 -0.0033466797 -0.0041435572 -0.0047743118 -0.0011221702 -410.5978 0 7700 -410.5978 -410.5978 0.00014014161 0.00014953172 0.00010618229 0.00016471082 -410.5978 0 7800 -410.5978 -410.5978 3.1896212e-07 1.0462113e-06 7.7405144e-07 -8.6337635e-07 -410.5978 0 7900 -410.5978 -410.5978 5.873009e-09 8.7116276e-09 1.0811532e-09 7.8262461e-09 -410.5978 0 7933 -410.5978 -410.5978 -9.9160831e-10 3.2566071e-08 -1.5611264e-08 -1.9929632e-08 -410.5978 0 Loop time of 0.493275 on 1 procs for 696 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 = -410.597795466 -410.597802701 -410.597802701 Force two-norm initial, final = 0.078705 3.54239e-11 Force max component initial, final = 0.0552262 2.78453e-11 Final line search alpha, max atom move = 1 2.78453e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42806 | 0.42806 | 0.42806 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 3.15 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.13 Other | | 0.04893 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 7933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7933 -410.59438 -410.59438 7.6437485 -64.907985 59.659346 28.179885 -410.59438 0 8000 -410.59439 -410.59439 -0.078736451 -0.15473411 -0.84332282 0.76184757 -410.59439 0 8100 -410.59439 -410.59439 -0.40619205 -0.24728885 -0.51068721 -0.46060009 -410.59439 0 8200 -410.59439 -410.59439 0.042222852 -0.035173919 0.065669389 0.096173087 -410.59439 0 8300 -410.59439 -410.59439 -0.0060424608 -0.01205045 -0.012901549 0.0068246162 -410.59439 0 8400 -410.59439 -410.59439 -2.0420588e-08 -4.7377782e-08 -4.0705422e-08 2.682144e-08 -410.59439 0 8500 -410.59439 -410.59439 1.2423184e-08 9.8696557e-09 9.7964359e-09 1.7603462e-08 -410.59439 0 8508 -410.59439 -410.59439 5.9082543e-09 8.707173e-09 6.3561319e-09 2.6614579e-09 -410.59439 0 Loop time of 0.488173 on 1 procs for 575 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 = -410.594384492 -410.594393019 -410.594393019 Force two-norm initial, final = 0.0797948 1.06623e-11 Force max component initial, final = 0.0554959 7.44504e-12 Final line search alpha, max atom move = 1 7.44504e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43074 | 0.43074 | 0.43074 | 0.0 | 88.24 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.14 Comm | 0.013445 | 0.013445 | 0.013445 | 0.0 | 2.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04261 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 8508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8508 -410.59055 -410.59055 8.5504428 -65.099511 59.23509 31.515749 -410.59055 0 8600 -410.59056 -410.59056 -0.22399855 -0.18068574 -0.3534996 -0.13781033 -410.59056 0 8700 -410.59056 -410.59056 -0.0058069171 -0.0084947221 0.017424702 -0.026350731 -410.59056 0 8800 -410.59056 -410.59056 -0.00049295869 -0.0029533075 -0.0026107103 0.0040851417 -410.59056 0 8900 -410.59056 -410.59056 2.4575204e-08 2.3086403e-08 -3.0952954e-09 5.3734505e-08 -410.59056 0 9000 -410.59056 -410.59056 3.8199445e-09 -1.7837088e-08 3.3999157e-08 -4.7022359e-09 -410.59056 0 9034 -410.59056 -410.59056 -2.6484931e-09 2.8532952e-09 -5.5693307e-09 -5.2294438e-09 -410.59056 0 Loop time of 0.436256 on 1 procs for 526 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 = -410.59055384 -410.590563714 -410.590563714 Force two-norm initial, final = 0.0807422 9.69106e-12 Force max component initial, final = 0.0556599 4.76158e-12 Final line search alpha, max atom move = 1 4.76158e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37266 | 0.37266 | 0.37266 | 0.0 | 85.42 Neigh | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.22 Comm | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.12 Other | | 0.04928 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 9034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9034 -410.58633 -410.58633 9.3944007 -65.143069 58.730098 34.596173 -410.58633 0 9100 -410.58634 -410.58634 -0.8552647 -0.37502788 -1.8541754 -0.33659078 -410.58634 0 9200 -410.58634 -410.58634 -0.3319004 -0.238082 -0.96293387 0.20531466 -410.58634 0 9300 -410.58634 -410.58634 -0.039105471 0.0078528734 -0.067845893 -0.057323393 -410.58634 0 9400 -410.58634 -410.58634 -0.031774579 -0.03263062 -0.036143717 -0.026549401 -410.58634 0 9422 -410.58634 -410.58634 -0.0021228662 -0.0028135091 -0.0020721024 -0.0014829869 -410.58634 0 Loop time of 0.327782 on 1 procs for 388 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 = -410.5863331 -410.58634434 -410.58634434 Force two-norm initial, final = 0.0815758 5.6546e-06 Force max component initial, final = 0.0556975 2.40571e-06 Final line search alpha, max atom move = 1 2.40571e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28826 | 0.28826 | 0.28826 | 0.0 | 87.94 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.21 Comm | 0.0092795 | 0.0092795 | 0.0092795 | 0.0 | 2.83 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.10 Other | | 0.02911 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 9422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9422 -410.58175 -410.58175 10.17957 -65.036265 58.144235 37.430739 -410.58175 0 9494 -410.58176 -410.58176 -0.12017674 -0.073404745 -0.15313545 -0.13399004 -410.58176 0 Loop time of 0.0496061 on 1 procs for 72 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581752067 -410.581764651 -410.581764651 Force two-norm initial, final = 0.0822771 0.000230317 Force max component initial, final = 0.0556066 0.000130927 Final line search alpha, max atom move = 1 0.000130927 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042289 | 0.042289 | 0.042289 | 0.0 | 85.25 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 2.12 Comm | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.11 Other | | 0.004669 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 9494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9494 -410.57684 -410.57684 10.798842 -64.840289 57.334363 39.902452 -410.57684 0 9500 -410.57685 -410.57685 6.1378439 6.1183151 6.6087671 5.6864495 -410.57685 0 9600 -410.57685 -410.57685 -0.34068894 -0.16274224 -0.64177014 -0.21755443 -410.57685 0 9700 -410.57685 -410.57685 0.0074973893 -0.023829915 0.074054737 -0.027732654 -410.57685 0 9800 -410.57685 -410.57685 -0.00047749277 0.0022907202 -0.0029780953 -0.00074510325 -410.57685 0 9900 -410.57685 -410.57685 0.00015090168 0.00014885656 0.00015122396 0.00015262453 -410.57685 0 9943 -410.57685 -410.57685 -3.5777479e-07 -1.9973096e-07 1.1446488e-07 -9.8805831e-07 -410.57685 0 Loop time of 0.407859 on 1 procs for 449 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 = -410.576840528 -410.576854527 -410.576854527 Force two-norm initial, final = 0.0827474 1.21002e-09 Force max component initial, final = 0.0554394 8.44794e-10 Final line search alpha, max atom move = 1 8.44794e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3448 | 0.3448 | 0.3448 | 0.0 | 84.54 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.24 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 2.56 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.05112 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 9943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9943 -410.57163 -410.57163 11.611266 -64.335575 56.752311 42.417061 -410.57163 0 10000 -410.57164 -410.57164 0.024526833 -0.29826154 0.35094278 0.02089926 -410.57164 0 10100 -410.57164 -410.57164 0.0064362155 0.014000019 0.013873448 -0.0085648204 -410.57164 0 10200 -410.57164 -410.57164 0.0009699883 0.00090028729 0.0009805667 0.0010291109 -410.57164 0 10300 -410.57164 -410.57164 3.4595555e-08 -2.7149673e-06 -2.5283354e-06 5.3470893e-06 -410.57164 0 10389 -410.57164 -410.57164 9.8266825e-10 -8.996397e-10 -3.5568132e-10 4.2033258e-09 -410.57164 0 Loop time of 0.366701 on 1 procs for 446 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 = -410.57162864 -410.571643797 -410.571643797 Force two-norm initial, final = 0.0832298 4.47831e-12 Force max component initial, final = 0.0550083 3.59389e-12 Final line search alpha, max atom move = 1 3.59389e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31136 | 0.31136 | 0.31136 | 0.0 | 84.91 Neigh | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.19 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 6.01 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.11 Other | | 0.03212 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 10389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10389 -410.56615 -410.56615 12.264818 -63.739915 55.947137 44.587232 -410.56615 0 10400 -410.56616 -410.56616 3.2154868 4.622862 2.2328675 2.7907308 -410.56616 0 10500 -410.56616 -410.56616 0.0015081634 0.0045668833 0.0041909685 -0.0042333617 -410.56616 0 10600 -410.56616 -410.56616 2.2839085e-05 0.00028773055 -0.00023635582 1.7142523e-05 -410.56616 0 10700 -410.56616 -410.56616 2.0621908e-07 9.4801404e-06 -5.8863483e-06 -2.9751349e-06 -410.56616 0 10742 -410.56616 -410.56616 -3.5916371e-09 -1.0526667e-06 1.7676995e-06 -7.2580769e-07 -410.56616 0 Loop time of 0.289305 on 1 procs for 353 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 = -410.566145895 -410.566162219 -410.566162219 Force two-norm initial, final = 0.0834636 1.87499e-09 Force max component initial, final = 0.0544995 1.51139e-09 Final line search alpha, max atom move = 1 1.51139e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23194 | 0.23194 | 0.23194 | 0.0 | 80.17 Neigh | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.48 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 6.78 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.11 Other | | 0.03597 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 10742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -410.56042 -410.56042 12.88401 -62.976525 55.073365 46.55519 -410.56042 0 10800 -410.56044 -410.56044 2.3703556 3.0886951 0.71679375 3.3055779 -410.56044 0 10900 -410.56044 -410.56044 0.077653534 0.043293391 0.48907892 -0.29941171 -410.56044 0 11000 -410.56044 -410.56044 0.0064146107 0.0084326442 0.011926476 -0.0011152884 -410.56044 0 11100 -410.56044 -410.56044 0.013363508 0.013284866 0.012547997 0.014257661 -410.56044 0 11200 -410.56044 -410.56044 -2.8706516e-08 -2.2318078e-07 4.0550448e-07 -2.6844325e-07 -410.56044 0 11300 -410.56044 -410.56044 9.5781508e-10 9.7758246e-09 2.6032239e-09 -9.5056032e-09 -410.56044 0 11330 -410.56044 -410.56044 -1.2709066e-08 -6.8644649e-09 -1.0529576e-08 -2.0733156e-08 -410.56044 0 Loop time of 0.542957 on 1 procs for 588 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 = -410.560421966 -410.56043936 -410.56043936 Force two-norm initial, final = 0.0835284 2.56415e-11 Force max component initial, final = 0.0538472 1.77273e-11 Final line search alpha, max atom move = 1 1.77273e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45862 | 0.45862 | 0.45862 | 0.0 | 84.47 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.17 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 4.57 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.0578 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 11330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11330 -410.55449 -410.55449 13.477327 -62.033558 54.134626 48.330914 -410.55449 0 11400 -410.5545 -410.5545 1.0414024 1.3730758 1.3929689 0.35816266 -410.5545 0 11500 -410.5545 -410.5545 0.46364574 0.68809302 0.2214604 0.48138379 -410.5545 0 11600 -410.5545 -410.5545 0.2646275 0.30551094 0.14874141 0.33963014 -410.5545 0 11700 -410.5545 -410.5545 0.0011182247 -0.0052246448 -0.0070959387 0.015675258 -410.5545 0 11783 -410.5545 -410.5545 4.7545773e-05 0.00010395923 1.8202707e-05 2.0475384e-05 -410.5545 0 Loop time of 0.3593 on 1 procs for 453 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 = -410.554486168 -410.554504522 -410.554504522 Force two-norm initial, final = 0.0834172 4.07332e-07 Force max component initial, final = 0.0530415 8.88953e-08 Final line search alpha, max atom move = 1 8.88953e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31269 | 0.31269 | 0.31269 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 3.02 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.13 Other | | 0.0352 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 11783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11783 -410.54837 -410.54837 14.07403 -60.848497 53.138129 49.932456 -410.54837 0 11800 -410.54838 -410.54838 -1.1271598 -1.856049 -0.90833771 -0.61709276 -410.54838 0 11900 -410.54839 -410.54839 0.13647201 0.22507831 -0.13558084 0.31991857 -410.54839 0 12000 -410.54839 -410.54839 0.31572011 0.28563527 0.48507301 0.17645207 -410.54839 0 12100 -410.54839 -410.54839 0.31260802 0.51181173 0.42709409 -0.0010817697 -410.54839 0 12200 -410.54839 -410.54839 -0.086220892 -0.052615819 -0.11158434 -0.094462519 -410.54839 0 12300 -410.54839 -410.54839 -0.00017084403 -0.00025894709 -0.00022787729 -2.5707717e-05 -410.54839 0 12400 -410.54839 -410.54839 -8.982359e-06 -7.8985047e-06 -1.8130596e-05 -9.1797637e-07 -410.54839 0 12404 -410.54839 -410.54839 2.0301616e-05 1.5999549e-05 2.2192238e-05 2.271306e-05 -410.54839 0 Loop time of 0.534774 on 1 procs for 621 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 = -410.548367379 -410.548386578 -410.548386578 Force two-norm initial, final = 0.0831034 3.0455e-08 Force max component initial, final = 0.0520287 1.94206e-08 Final line search alpha, max atom move = 1 1.94206e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017217 | 0.017217 | 0.017217 | 0.0 | 3.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.13 Other | | 0.05738 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 12404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12404 -410.54209 -410.54209 14.684143 -59.404286 52.088129 51.368586 -410.54209 0 12500 -410.54211 -410.54211 0.29486864 0.6929843 0.11514278 0.076478847 -410.54211 0 12600 -410.54211 -410.54211 0.025244686 0.019970842 0.028421583 0.027341634 -410.54211 0 12700 -410.54211 -410.54211 0.0017272739 0.003210246 0.00059619545 0.0013753803 -410.54211 0 12800 -410.54211 -410.54211 8.9335723e-08 -6.05666e-08 1.8490555e-07 1.4366822e-07 -410.54211 0 12900 -410.54211 -410.54211 7.3533736e-09 2.0731992e-08 7.5266328e-09 -6.1985044e-09 -410.54211 0 Loop time of 0.480206 on 1 procs for 496 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 = -410.542093865 -410.542113788 -410.542113788 Force two-norm initial, final = 0.0825827 2.02934e-11 Force max component initial, final = 0.0507943 1.77282e-11 Final line search alpha, max atom move = 1 1.77282e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40826 | 0.40826 | 0.40826 | 0.0 | 85.02 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.23 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.05605 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 12900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12900 -410.53569 -410.53569 15.30707 -57.70861 50.987458 52.642361 -410.53569 0 13000 -410.53571 -410.53571 -2.3955565 -2.3659382 -1.1148622 -3.7058691 -410.53571 0 13100 -410.53571 -410.53571 -0.64777753 -0.41960705 -0.8086762 -0.71504934 -410.53571 0 13200 -410.53571 -410.53571 -0.32565085 -0.33170786 -0.76139602 0.11615133 -410.53571 0 13300 -410.53571 -410.53571 -0.06175444 -0.06472518 -0.10183695 -0.018701186 -410.53571 0 13400 -410.53571 -410.53571 -6.0162635e-06 -1.2615111e-05 -1.5756967e-05 1.0323288e-05 -410.53571 0 13500 -410.53571 -410.53571 -3.2851674e-07 -2.4398295e-07 7.98148e-07 -1.5397153e-06 -410.53571 0 13600 -410.53571 -410.53571 -6.568568e-10 -1.7260075e-09 -4.3921915e-10 1.9465625e-10 -410.53571 0 13691 -410.53571 -410.53571 7.1099809e-10 8.6158364e-10 3.3215274e-09 -2.0501167e-09 -410.53571 0 Loop time of 0.690228 on 1 procs for 791 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 = -410.535693216 -410.53571374 -410.53571374 Force two-norm initial, final = 0.0818624 3.76864e-12 Force max component initial, final = 0.0493449 2.84008e-12 Final line search alpha, max atom move = 1 2.84008e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 85.59 Neigh | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.15 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 2.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.12 Other | | 0.07704 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 13691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13691 -410.52919 -410.52919 15.958951 -55.728234 49.841827 53.76326 -410.52919 0 13700 -410.52921 -410.52921 -16.668867 2.9736129 -31.688735 -21.29148 -410.52921 0 13800 -410.52921 -410.52921 -0.081025046 0.045731833 -0.10831368 -0.18049329 -410.52921 0 13900 -410.52921 -410.52921 -0.019995212 -0.028711586 0.05711609 -0.088390141 -410.52921 0 14000 -410.52921 -410.52921 -0.004658537 0.0078875858 -0.017921475 -0.0039417224 -410.52921 0 14100 -410.52921 -410.52921 0.0030918948 0.002955047 0.0034967873 0.0028238501 -410.52921 0 14200 -410.52921 -410.52921 7.9507536e-08 -2.4893561e-07 4.8113057e-07 6.3276518e-09 -410.52921 0 14232 -410.52921 -410.52921 9.7282436e-08 1.2382937e-07 3.2293992e-08 1.3572394e-07 -410.52921 0 Loop time of 0.4003 on 1 procs for 541 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 = -410.52919226 -410.529213261 -410.529213261 Force two-norm initial, final = 0.0809349 1.60024e-10 Force max component initial, final = 0.0476521 1.16053e-10 Final line search alpha, max atom move = 1 1.16053e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34684 | 0.34684 | 0.34684 | 0.0 | 86.65 Neigh | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.51 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 3.09 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.03845 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 14232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14232 -410.52262 -410.52262 16.655547 -53.43041 48.657052 54.739998 -410.52262 0 14300 -410.52264 -410.52264 -0.052336405 -0.027137437 -0.25745877 0.127587 -410.52264 0 14400 -410.52264 -410.52264 -0.0020579084 0.013883575 0.00064416447 -0.020701465 -410.52264 0 14500 -410.52264 -410.52264 -0.00071747217 0.0016440712 -0.0020170721 -0.0017794156 -410.52264 0 14600 -410.52264 -410.52264 -9.1363864e-06 -1.0516734e-05 -1.0588558e-05 -6.3038681e-06 -410.52264 0 14700 -410.52264 -410.52264 4.5802075e-08 6.2660348e-08 3.9487814e-08 3.5258062e-08 -410.52264 0 14792 -410.52264 -410.52264 4.2962286e-09 -3.6816192e-09 1.5885484e-08 6.8482059e-10 -410.52264 0 Loop time of 0.389227 on 1 procs for 560 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522616893 -410.522638249 -410.522638249 Force two-norm initial, final = 0.0797965 1.99604e-11 Force max component initial, final = 0.0468076 1.35833e-11 Final line search alpha, max atom move = 1 1.35833e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.339 | 0.339 | 0.339 | 0.0 | 87.10 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.18 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 3.07 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03701 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 14792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14792 -410.51599 -410.51599 17.391155 -50.833574 47.435562 55.571477 -410.51599 0 14800 -410.51601 -410.51601 8.6796659 15.995772 2.3182801 7.724945 -410.51601 0 14900 -410.51601 -410.51601 0.14089072 0.22692364 0.1451478 0.050600712 -410.51601 0 15000 -410.51601 -410.51601 0.0039278522 0.0047279841 0.003666876 0.0033886964 -410.51601 0 15100 -410.51601 -410.51601 0.00013493525 0.0002133891 6.9105392e-05 0.00012231126 -410.51601 0 15200 -410.51601 -410.51601 -1.7200831e-07 -2.7006042e-07 -1.0359313e-07 -1.4237139e-07 -410.51601 0 15265 -410.51601 -410.51601 5.4278755e-09 5.6912269e-09 6.5542963e-09 4.0381034e-09 -410.51601 0 Loop time of 0.351169 on 1 procs for 473 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 = -410.515992011 -410.516013602 -410.516013602 Force two-norm initial, final = 0.078465 8.70381e-12 Force max component initial, final = 0.0475192 5.6045e-12 Final line search alpha, max atom move = 1 5.6045e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30326 | 0.30326 | 0.30326 | 0.0 | 86.36 Neigh | 0.0021968 | 0.0021968 | 0.0021968 | 0.0 | 0.63 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 3.12 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.03424 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 15265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15265 -410.50934 -410.50934 18.16537 -47.952791 46.180742 56.268157 -410.50934 0 15300 -410.50936 -410.50936 -1.0240559 -0.84961132 -3.1443112 0.92175483 -410.50936 0 15400 -410.50936 -410.50936 -0.026802549 0.020524637 -0.011550262 -0.089382024 -410.50936 0 15500 -410.50936 -410.50936 -0.0021294379 -0.0052665443 -0.00053211099 -0.00058965828 -410.50936 0 15600 -410.50936 -410.50936 -0.0028127375 -0.0025748973 -0.004305715 -0.0015576003 -410.50936 0 15700 -410.50936 -410.50936 2.0088981e-07 -8.9012664e-07 1.3460678e-06 1.4672828e-07 -410.50936 0 15797 -410.50936 -410.50936 -1.9073853e-09 -1.8594773e-09 -3.7819718e-09 -8.0706777e-11 -410.50936 0 Loop time of 0.378416 on 1 procs for 532 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 = -410.509341493 -410.509363203 -410.509363203 Force two-norm initial, final = 0.0769643 4.91781e-12 Force max component initial, final = 0.0481156 3.23397e-12 Final line search alpha, max atom move = 1 3.23397e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32655 | 0.32655 | 0.32655 | 0.0 | 86.29 Neigh | 0.0031538 | 0.0031538 | 0.0031538 | 0.0 | 0.83 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 3.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.11 Other | | 0.03624 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 15797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15797 -410.50269 -410.50269 18.980391 -44.801536 44.896455 56.846254 -410.50269 0 15800 -410.50269 -410.50269 15.29271 2.7016958 -10.898022 54.074456 -410.50269 0 15900 -410.50271 -410.50271 0.63153867 0.98447024 1.3443246 -0.43417882 -410.50271 0 16000 -410.50271 -410.50271 -0.01884744 0.068555154 0.021320995 -0.14641847 -410.50271 0 16100 -410.50271 -410.50271 -0.078906928 -0.18958114 -0.1240848 0.076945155 -410.50271 0 16200 -410.50271 -410.50271 -0.013046329 -0.013676397 -0.015217014 -0.010245577 -410.50271 0 16300 -410.50271 -410.50271 -0.00077452016 -0.0039738471 0.0029209635 -0.0012706768 -410.50271 0 16375 -410.50271 -410.50271 2.1361301e-05 -4.3034181e-06 -1.6370504e-05 8.4757825e-05 -410.50271 0 Loop time of 0.512502 on 1 procs for 578 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50268816 -410.502709883 -410.502709883 Force two-norm initial, final = 0.0753239 1.07162e-07 Force max component initial, final = 0.0486106 7.24774e-08 Final line search alpha, max atom move = 1 7.24774e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45202 | 0.45202 | 0.45202 | 0.0 | 88.20 Neigh | 0.0028465 | 0.0028465 | 0.0028465 | 0.0 | 0.56 Comm | 0.013709 | 0.013709 | 0.013709 | 0.0 | 2.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.04326 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 16375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16375 -410.49605 -410.49605 19.826292 -41.407876 43.584508 57.302244 -410.49605 0 16400 -410.49607 -410.49607 1.5972796 1.9157747 0.95939737 1.9166667 -410.49607 0 16500 -410.49608 -410.49608 -0.063056529 -0.074460667 0.13922898 -0.2539379 -410.49608 0 16600 -410.49608 -410.49608 0.0079307055 0.0072256352 0.0099808845 0.006585597 -410.49608 0 16700 -410.49608 -410.49608 7.6038316e-05 -0.00055033829 -0.0003391225 0.0011175757 -410.49608 0 16800 -410.49608 -410.49608 3.7097242e-09 1.1419741e-06 6.8338161e-07 -1.8142265e-06 -410.49608 0 16900 -410.49608 -410.49608 -1.4339048e-08 6.3553334e-10 -3.0085436e-08 -1.3567241e-08 -410.49608 0 16901 -410.49608 -410.49608 -3.3255653e-09 -6.7743701e-09 -1.722885e-09 -1.4794409e-09 -410.49608 0 Loop time of 0.449402 on 1 procs for 526 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 = -410.496053777 -410.496075408 -410.496075408 Force two-norm initial, final = 0.0735694 6.5962e-12 Force max component initial, final = 0.0490012 5.79329e-12 Final line search alpha, max atom move = 1 5.79329e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38738 | 0.38738 | 0.38738 | 0.0 | 86.20 Neigh | 0.0028121 | 0.0028121 | 0.0028121 | 0.0 | 0.63 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.12 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04454 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 16901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16901 -410.48946 -410.48946 20.690708 -37.803889 42.246417 57.629597 -410.48946 0 17000 -410.48948 -410.48948 1.136277 1.4019548 0.59060119 1.416275 -410.48948 0 17100 -410.48948 -410.48948 0.061520312 0.06502868 0.083287907 0.036244348 -410.48948 0 17200 -410.48948 -410.48948 0.010223635 -0.011549467 -0.0047578092 0.046978182 -410.48948 0 17300 -410.48948 -410.48948 0.00016711434 -0.00041232644 -0.00026505045 0.0011787199 -410.48948 0 17382 -410.48948 -410.48948 3.1535686e-07 2.1129713e-07 2.0828334e-07 5.2649012e-07 -410.48948 0 Loop time of 0.336466 on 1 procs for 481 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 = -410.489459067 -410.489480505 -410.489480505 Force two-norm initial, final = 0.0717265 8.58409e-10 Force max component initial, final = 0.0492818 4.50222e-10 Final line search alpha, max atom move = 1 4.50222e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29027 | 0.29027 | 0.29027 | 0.0 | 86.27 Neigh | 0.0043094 | 0.0043094 | 0.0043094 | 0.0 | 1.28 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03094 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 17382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17382 -410.48292 -410.48292 21.560174 -34.024605 40.883298 57.82183 -410.48292 0 17400 -410.48294 -410.48294 4.3448069 14.000642 -9.5935574 8.6273363 -410.48294 0 17500 -410.48294 -410.48294 0.21906665 0.082739299 0.097004336 0.47745631 -410.48294 0 17600 -410.48294 -410.48294 -0.0041584472 -0.021787417 -0.013536133 0.022848209 -410.48294 0 17700 -410.48294 -410.48294 -0.00077355491 0.0043281804 -0.0036104667 -0.0030383784 -410.48294 0 17800 -410.48294 -410.48294 6.0930664e-07 4.4343124e-05 -4.4926299e-05 2.411095e-06 -410.48294 0 17853 -410.48294 -410.48294 -6.8035206e-08 -7.5086998e-07 -1.6416547e-06 2.1884191e-06 -410.48294 0 Loop time of 0.343206 on 1 procs for 471 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 = -410.482923738 -410.482944885 -410.482944885 Force two-norm initial, final = 0.0698214 2.43442e-09 Force max component initial, final = 0.049447 1.87143e-09 Final line search alpha, max atom move = 1 1.87143e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2967 | 0.2967 | 0.2967 | 0.0 | 86.45 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.61 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.12 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.12 Other | | 0.03321 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 17853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17853 -410.47647 -410.47647 22.41988 -30.108199 39.496045 57.871795 -410.47647 0 17900 -410.47649 -410.47649 0.38792472 1.2711936 -0.70405514 0.59663568 -410.47649 0 18000 -410.47649 -410.47649 0.019686112 0.05663042 -0.03682145 0.039249367 -410.47649 0 18100 -410.47649 -410.47649 -0.0012700815 0.014142922 -0.011354406 -0.0065987604 -410.47649 0 18200 -410.47649 -410.47649 0.00011862881 -0.0012165395 -0.0018457625 0.0034181884 -410.47649 0 18300 -410.47649 -410.47649 -3.9389932e-07 -2.1153922e-07 -5.0024809e-07 -4.6991066e-07 -410.47649 0 18400 -410.47649 -410.47649 7.4127909e-09 -1.67308e-10 -3.2807199e-08 5.521288e-08 -410.47649 0 18428 -410.47649 -410.47649 1.8671502e-09 2.2945618e-09 -1.4143773e-09 4.7212661e-09 -410.47649 0 Loop time of 0.430284 on 1 procs for 575 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 = -410.476466524 -410.476487286 -410.476487286 Force two-norm initial, final = 0.0678792 8.14118e-12 Force max component initial, final = 0.0494905 4.03747e-12 Final line search alpha, max atom move = 1 4.03747e-12 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 86.43 Neigh | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.56 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 3.14 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.13 Other | | 0.04184 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 18428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18428 -410.47011 -410.47011 23.253705 -26.096153 38.085181 57.772088 -410.47011 0 18500 -410.47013 -410.47013 -0.39583754 -1.3995948 1.9553717 -1.7432894 -410.47013 0 18600 -410.47013 -410.47013 -0.097052163 -0.10863874 -0.42838246 0.24586471 -410.47013 0 18700 -410.47013 -410.47013 0.12131658 0.19366781 0.14657585 0.023706087 -410.47013 0 18800 -410.47013 -410.47013 0.0041637939 0.038758985 -0.032544704 0.0062771007 -410.47013 0 18900 -410.47013 -410.47013 -6.6086939e-07 3.196703e-05 1.1637626e-05 -4.5587264e-05 -410.47013 0 19000 -410.47013 -410.47013 -4.0392429e-08 -7.6175365e-08 6.699469e-08 -1.1199661e-07 -410.47013 0 19048 -410.47013 -410.47013 1.130738e-08 1.9645697e-08 -1.9023731e-08 3.3300173e-08 -410.47013 0 Loop time of 0.444686 on 1 procs for 620 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 = -410.470105239 -410.470125524 -410.470125524 Force two-norm initial, final = 0.0659236 3.70053e-11 Force max component initial, final = 0.0494061 2.84777e-11 Final line search alpha, max atom move = 1 2.84777e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38247 | 0.38247 | 0.38247 | 0.0 | 86.01 Neigh | 0.0058265 | 0.0058265 | 0.0058265 | 0.0 | 1.31 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 3.12 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.11 Other | | 0.04193 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 19048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19048 -410.46386 -410.46386 24.04703 -22.030231 36.651334 57.519988 -410.46386 0 19100 -410.46388 -410.46388 6.9635813 9.0270371 6.4693326 5.3943743 -410.46388 0 19200 -410.46388 -410.46388 0.16492531 0.29452091 -0.14523649 0.34549151 -410.46388 0 19300 -410.46388 -410.46388 0.22830072 0.39779775 0.12084144 0.16626297 -410.46388 0 19400 -410.46388 -410.46388 0.022573201 0.11858356 -0.087185278 0.036321323 -410.46388 0 19500 -410.46388 -410.46388 -0.0044064259 -0.0045069435 -0.0099078244 0.0011954902 -410.46388 0 19600 -410.46388 -410.46388 -8.7605696e-05 -5.6724043e-05 -9.9185079e-05 -0.00010690797 -410.46388 0 19700 -410.46388 -410.46388 1.1258779e-07 1.4175771e-07 1.1627947e-07 7.9726181e-08 -410.46388 0 19786 -410.46388 -410.46388 -3.5224656e-09 -1.5417639e-08 -5.1805869e-09 1.0030829e-08 -410.46388 0 Loop time of 0.49931 on 1 procs for 738 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 = -410.46385683 -410.46387655 -410.46387655 Force two-norm initial, final = 0.0639778 2.00225e-11 Force max component initial, final = 0.0491913 1.31857e-11 Final line search alpha, max atom move = 1 1.31857e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 86.76 Neigh | 0.0035646 | 0.0035646 | 0.0035646 | 0.0 | 0.71 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 3.08 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.12 Other | | 0.0465 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 19786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19786 -410.45774 -410.45774 24.79387 -17.944719 35.19633 57.13 -410.45774 0 19800 -410.45775 -410.45775 -12.929121 -11.354362 -6.2191345 -21.213866 -410.45775 0 19900 -410.45776 -410.45776 0.31974421 0.21176201 0.6469811 0.10048952 -410.45776 0 20000 -410.45776 -410.45776 0.023210402 0.033033961 -0.023049138 0.059646383 -410.45776 0 20100 -410.45776 -410.45776 0.00089652958 0.0016286014 0.0015279331 -0.00046694576 -410.45776 0 20200 -410.45776 -410.45776 -1.482059e-08 9.5626441e-07 -1.2505974e-06 2.4987121e-07 -410.45776 0 20259 -410.45776 -410.45776 -2.6668116e-08 -2.1151868e-08 -2.5938224e-08 -3.2914257e-08 -410.45776 0 Loop time of 0.315314 on 1 procs for 473 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 = -410.45773742 -410.457756498 -410.457756498 Force two-norm initial, final = 0.062072 4.90805e-11 Force max component initial, final = 0.0488587 2.81487e-11 Final line search alpha, max atom move = 1 2.81487e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27279 | 0.27279 | 0.27279 | 0.0 | 86.51 Neigh | 0.0035672 | 0.0035672 | 0.0035672 | 0.0 | 1.13 Comm | 0.0097673 | 0.0097673 | 0.0097673 | 0.0 | 3.10 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.11 Other | | 0.02874 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 20259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20259 -410.45176 -410.45176 25.478006 -13.886852 33.720141 56.600729 -410.45176 0 20300 -410.45178 -410.45178 1.1326513 1.1810457 1.0218728 1.1950355 -410.45178 0 20400 -410.45178 -410.45178 -0.069337455 -0.027067016 -0.055875767 -0.12506958 -410.45178 0 20500 -410.45178 -410.45178 -0.0081457823 -0.0054333757 -0.012382943 -0.0066210279 -410.45178 0 20600 -410.45178 -410.45178 -0.048481022 -0.07773614 -0.055317589 -0.012389337 -410.45178 0 20700 -410.45178 -410.45178 2.9784346e-05 0.00018798481 -2.1328497e-05 -7.7303276e-05 -410.45178 0 20800 -410.45178 -410.45178 7.37244e-07 -8.8231253e-06 1.4655122e-05 -3.620265e-06 -410.45178 0 20900 -410.45178 -410.45178 -1.3365693e-08 -1.8398774e-07 3.3226924e-07 -1.8837857e-07 -410.45178 0 20956 -410.45178 -410.45178 7.0579614e-08 5.8291781e-08 4.0380346e-08 1.1306672e-07 -410.45178 0 Loop time of 0.468741 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 = -410.451762362 -410.451780727 -410.451780727 Force two-norm initial, final = 0.0602239 1.14484e-10 Force max component initial, final = 0.048407 9.66981e-11 Final line search alpha, max atom move = 1 9.66981e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40682 | 0.40682 | 0.40682 | 0.0 | 86.79 Neigh | 0.0035455 | 0.0035455 | 0.0035455 | 0.0 | 0.76 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.04335 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 20956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20956 -410.44595 -410.44595 26.077416 -9.9113678 32.22156 55.922056 -410.44595 0 21000 -410.44596 -410.44596 -2.5130639 -3.8369814 -1.7336437 -1.9685666 -410.44596 0 21100 -410.44596 -410.44596 -0.61995506 -0.4337434 -0.55559451 -0.87052727 -410.44596 0 21200 -410.44596 -410.44596 -0.47250534 -0.20901653 -0.94311353 -0.26538597 -410.44596 0 21300 -410.44596 -410.44596 -0.23411527 0.025709729 -0.44416129 -0.28389424 -410.44596 0 21400 -410.44596 -410.44596 0.020211114 -0.017570301 0.039586734 0.038616908 -410.44596 0 21500 -410.44596 -410.44596 1.6113237e-05 9.9440914e-05 1.7547914e-05 -6.8649118e-05 -410.44596 0 21598 -410.44596 -410.44596 2.7873675e-06 1.1388926e-06 3.7237642e-06 3.4994457e-06 -410.44596 0 Loop time of 0.44947 on 1 procs for 642 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 = -410.445946318 -410.445963899 -410.445963899 Force two-norm initial, final = 0.0584387 5.53158e-09 Force max component initial, final = 0.0478274 3.18479e-09 Final line search alpha, max atom move = 1 3.18479e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39212 | 0.39212 | 0.39212 | 0.0 | 87.24 Neigh | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 0.53 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 3.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.12 Other | | 0.04082 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 21598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21598 -410.4403 -410.4403 26.569455 -6.0743752 30.699061 55.083678 -410.4403 0 21600 -410.4403 -410.4403 0.46768785 8.7368146 2.7428729 -10.076624 -410.4403 0 21700 -410.44032 -410.44032 0.26014879 0.0805101 0.12912311 0.57081316 -410.44032 0 21800 -410.44032 -410.44032 0.39951928 0.84398954 -0.30560597 0.66017427 -410.44032 0 21900 -410.44032 -410.44032 0.027602762 0.068709735 0.02377341 -0.0096748575 -410.44032 0 22000 -410.44032 -410.44032 -0.001495762 -0.0011717687 -0.001038934 -0.0022765834 -410.44032 0 22100 -410.44032 -410.44032 -1.1217967e-05 -5.1532361e-06 -9.2964535e-06 -1.920421e-05 -410.44032 0 22182 -410.44032 -410.44032 2.3138644e-09 4.2253073e-10 2.3776714e-09 4.141391e-09 -410.44032 0 Loop time of 0.443744 on 1 procs for 584 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 = -410.440303339 -410.44032007 -410.44032007 Force two-norm initial, final = 0.0567122 7.31405e-12 Force max component initial, final = 0.0471113 3.54199e-12 Final line search alpha, max atom move = 1 3.54199e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38361 | 0.38361 | 0.38361 | 0.0 | 86.45 Neigh | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.56 Comm | 0.013776 | 0.013776 | 0.013776 | 0.0 | 3.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04323 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 22182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22182 -410.43485 -410.43485 26.931287 -2.4322353 29.150851 54.075246 -410.43485 0 22200 -410.43486 -410.43486 4.7112965 5.3051068 -0.55952439 9.3883072 -410.43486 0 22300 -410.43486 -410.43486 -0.0066655801 0.04413488 -0.0040373616 -0.060094258 -410.43486 0 22400 -410.43486 -410.43486 -0.00091461189 -0.0011875329 -0.0006720336 -0.00088426918 -410.43486 0 22500 -410.43486 -410.43486 -1.4235723e-05 -1.9307778e-06 -5.2623699e-05 1.1847308e-05 -410.43486 0 22512 -410.43486 -410.43486 3.3183577e-05 3.0664144e-05 5.0490004e-05 1.8396582e-05 -410.43486 0 Loop time of 0.254893 on 1 procs for 330 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 = -410.434846952 -410.434862769 -410.434862769 Force two-norm initial, final = 0.0550304 5.32915e-08 Force max component initial, final = 0.0462498 4.31841e-08 Final line search alpha, max atom move = 1 4.31841e-08 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21903 | 0.21903 | 0.21903 | 0.0 | 85.93 Neigh | 0.0031562 | 0.0031562 | 0.0031562 | 0.0 | 1.24 Comm | 0.0079567 | 0.0079567 | 0.0079567 | 0.0 | 3.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.12 Other | | 0.02437 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 22512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22512 -410.42959 -410.42959 27.140502 0.9598197 27.575047 52.886639 -410.42959 0 22600 -410.42961 -410.42961 0.10533372 0.10849492 0.19276158 0.014744659 -410.42961 0 22700 -410.42961 -410.42961 0.05110416 0.053107992 0.081197952 0.019006537 -410.42961 0 22800 -410.42961 -410.42961 -0.00015759838 2.9675777e-05 0.00014897246 -0.00065144337 -410.42961 0 22900 -410.42961 -410.42961 4.1525368e-06 3.6596953e-06 4.2343833e-06 4.5635317e-06 -410.42961 0 22964 -410.42961 -410.42961 2.1756458e-09 1.5141155e-09 7.0782795e-09 -2.0654575e-09 -410.42961 0 Loop time of 0.329692 on 1 procs for 452 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 = -410.429590231 -410.429605073 -410.429605073 Force two-norm initial, final = 0.0533694 1.14998e-11 Force max component initial, final = 0.0452341 6.05418e-12 Final line search alpha, max atom move = 1 6.05418e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2843 | 0.2843 | 0.2843 | 0.0 | 86.23 Neigh | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 0.92 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 3.07 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.12 Other | | 0.03175 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 22964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22964 -410.42455 -410.42455 27.175532 4.049057 25.969498 51.508039 -410.42455 0 23000 -410.42456 -410.42456 1.1103299 1.0091282 1.2046687 1.1171929 -410.42456 0 23100 -410.42456 -410.42456 0.12936205 0.15260951 -0.24936536 0.48484199 -410.42456 0 23200 -410.42456 -410.42456 -0.1564407 -0.18779647 -0.18471933 -0.096806293 -410.42456 0 23300 -410.42456 -410.42456 0.022608374 -0.053491326 0.065743221 0.055573226 -410.42456 0 23400 -410.42456 -410.42456 -0.0036204259 -0.0085781983 -0.0031998987 0.00091681947 -410.42456 0 23500 -410.42456 -410.42456 -1.7109011e-05 -1.5954211e-05 -1.5947431e-05 -1.942539e-05 -410.42456 0 23600 -410.42456 -410.42456 -1.1633936e-08 -4.146811e-08 9.0549938e-09 -2.4886906e-09 -410.42456 0 23700 -410.42456 -410.42456 2.9280559e-11 2.0756936e-09 -3.8852987e-10 -1.5993221e-09 -410.42456 0 23717 -410.42456 -410.42456 9.8265074e-09 1.4995835e-08 4.2787285e-09 1.0204959e-08 -410.42456 0 Loop time of 0.558889 on 1 procs for 753 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 = -410.424545856 -410.424559668 -410.424559668 Force two-norm initial, final = 0.0516967 1.60134e-11 Force max component initial, final = 0.0440559 1.28265e-11 Final line search alpha, max atom move = 1 1.28265e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48234 | 0.48234 | 0.48234 | 0.0 | 86.30 Neigh | 0.0043507 | 0.0043507 | 0.0043507 | 0.0 | 0.78 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 3.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.11 Other | | 0.05412 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 23717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23717 -410.41973 -410.41973 27.016801 6.7873158 24.332417 49.930671 -410.41973 0 23800 -410.41974 -410.41974 -1.1541372 -2.046351 0.77820373 -2.1942644 -410.41974 0 23900 -410.41974 -410.41974 -0.1975787 -0.39435564 0.079327945 -0.27770842 -410.41974 0 24000 -410.41974 -410.41974 -0.19021592 -0.23965197 -0.43327038 0.10227459 -410.41974 0 24100 -410.41974 -410.41974 0.0012561318 0.023836734 -0.043127226 0.023058887 -410.41974 0 24200 -410.41974 -410.41974 0.00013972785 8.340162e-05 0.00020065044 0.00013513148 -410.41974 0 24300 -410.41974 -410.41974 1.5064582e-07 1.0325742e-07 1.8833174e-07 1.6034829e-07 -410.41974 0 24326 -410.41974 -410.41974 3.8969821e-08 -2.4624315e-08 -8.2212225e-09 1.49755e-07 -410.41974 0 Loop time of 0.435649 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 = -410.419726158 -410.419738891 -410.419738891 Force two-norm initial, final = 0.0499733 1.30664e-10 Force max component initial, final = 0.0427076 1.28091e-10 Final line search alpha, max atom move = 1 1.28091e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37805 | 0.37805 | 0.37805 | 0.0 | 86.78 Neigh | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.51 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.0413 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 24326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24326 -410.41514 -410.41514 26.654978 9.1421922 22.662014 48.160728 -410.41514 0 24400 -410.41515 -410.41515 -1.7114759 -1.9262855 -2.3387168 -0.86942542 -410.41515 0 24500 -410.41515 -410.41515 -0.015432036 -0.021119706 -0.0042451033 -0.020931297 -410.41515 0 24600 -410.41515 -410.41515 -0.00042370883 0.0011265275 -0.0015429507 -0.00085470332 -410.41515 0 24686 -410.41515 -410.41515 2.5904528e-05 2.9516268e-05 2.418949e-05 2.4007827e-05 -410.41515 0 Loop time of 0.264965 on 1 procs for 360 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 = -410.415143144 -410.415154761 -410.415154761 Force two-norm initial, final = 0.0481687 8.10868e-08 Force max component initial, final = 0.0411946 2.52474e-08 Final line search alpha, max atom move = 1 2.52474e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22908 | 0.22908 | 0.22908 | 0.0 | 86.46 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.80 Comm | 0.008275 | 0.008275 | 0.008275 | 0.0 | 3.12 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.11 Other | | 0.02515 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 24686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24686 -410.41081 -410.41081 26.08734 11.093418 20.956901 46.211701 -410.41081 0 24700 -410.41082 -410.41082 -2.4419545 -3.9650174 -1.2533099 -2.1075361 -410.41082 0 24800 -410.41082 -410.41082 0.096394856 -0.089895568 0.28174027 0.097339861 -410.41082 0 24900 -410.41082 -410.41082 0.018031648 0.014960602 0.031393397 0.0077409439 -410.41082 0 24912 -410.41082 -410.41082 0.0012850196 0.00048438241 0.0027344359 0.00063624041 -410.41082 0 Loop time of 0.159389 on 1 procs for 226 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 = -410.410808556 -410.410819032 -410.410819032 Force two-norm initial, final = 0.0462578 5.18143e-06 Force max component initial, final = 0.0395282 2.33901e-06 Final line search alpha, max atom move = 1 2.33901e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1379 | 0.1379 | 0.1379 | 0.0 | 86.52 Neigh | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.88 Comm | 0.0050004 | 0.0050004 | 0.0050004 | 0.0 | 3.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.11 Other | | 0.01487 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 4 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 : 24912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24912 -410.40673 -410.40673 25.305732 12.617357 19.218734 44.081104 -410.40673 0 25000 -410.40674 -410.40674 -0.049862574 0.30014158 -0.42654124 -0.023188062 -410.40674 0 25100 -410.40674 -410.40674 -0.00067563026 0.0013250603 -0.00047662186 -0.0028753292 -410.40674 0 25200 -410.40674 -410.40674 -0.00017500445 4.3687988e-05 0.00094494649 -0.0015136478 -410.40674 0 25300 -410.40674 -410.40674 5.5552237e-07 -4.7237793e-06 -1.1405293e-06 7.5308757e-06 -410.40674 0 25400 -410.40674 -410.40674 5.291564e-08 3.7966314e-08 7.1035535e-08 4.974507e-08 -410.40674 0 25408 -410.40674 -410.40674 5.1708745e-11 1.7806174e-08 -7.3583058e-09 -1.0292742e-08 -410.40674 0 Loop time of 0.349081 on 1 procs for 496 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 = -410.406733854 -410.406743173 -410.406743173 Force two-norm initial, final = 0.0442044 1.99692e-11 Force max component initial, final = 0.0377065 1.52314e-11 Final line search alpha, max atom move = 1 1.52314e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30135 | 0.30135 | 0.30135 | 0.0 | 86.33 Neigh | 0.0034616 | 0.0034616 | 0.0034616 | 0.0 | 0.99 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 3.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03286 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 25408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25408 -410.40293 -410.40293 24.300363 13.697268 17.439061 41.764761 -410.40293 0 25500 -410.40294 -410.40294 -0.030349579 -0.0051289736 -0.075122283 -0.010797479 -410.40294 0 25600 -410.40294 -410.40294 0.021264032 0.0074066272 0.023575223 0.032810247 -410.40294 0 25632 -410.40294 -410.40294 0.00085670455 0.00076210761 0.00058799146 0.0012200146 -410.40294 0 Loop time of 0.165435 on 1 procs for 224 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 = -410.402930114 -410.402938283 -410.402938283 Force two-norm initial, final = 0.041971 1.36311e-06 Force max component initial, final = 0.0357258 1.04361e-06 Final line search alpha, max atom move = 1 1.04361e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14216 | 0.14216 | 0.14216 | 0.0 | 85.93 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 1.31 Comm | 0.0051603 | 0.0051603 | 0.0051603 | 0.0 | 3.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.12 Other | | 0.01571 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 25632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25632 -410.39941 -410.39941 23.074131 14.33034 15.626875 39.265179 -410.39941 0 25700 -410.39941 -410.39941 -2.4312986 -1.7502852 -0.77490548 -4.768705 -410.39941 0 25800 -410.39941 -410.39941 -0.14667487 -0.24039477 0.060765672 -0.26039552 -410.39941 0 25900 -410.39941 -410.39941 -0.0045869426 -0.015130912 -0.0036388361 0.0050089198 -410.39941 0 26000 -410.39941 -410.39941 -2.0521737e-05 1.5332932e-05 1.1681038e-05 -8.857918e-05 -410.39941 0 26100 -410.39941 -410.39941 3.6429172e-07 1.2429164e-07 4.1582638e-07 5.5275715e-07 -410.39941 0 26150 -410.39941 -410.39941 3.5667998e-08 3.9450536e-08 2.0716095e-08 4.6837362e-08 -410.39941 0 Loop time of 0.381235 on 1 procs for 518 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399407953 -410.399414982 -410.399414982 Force two-norm initial, final = 0.0395351 5.54062e-11 Force max component initial, final = 0.0335883 4.00658e-11 Final line search alpha, max atom move = 1 4.00658e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32897 | 0.32897 | 0.32897 | 0.0 | 86.29 Neigh | 0.003545 | 0.003545 | 0.003545 | 0.0 | 0.93 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 3.13 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.03626 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 26150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26150 -410.39618 -410.39618 21.625807 14.519056 13.778706 36.57966 -410.39618 0 26200 -410.39618 -410.39618 0.59158953 1.1428499 0.57717698 0.054741707 -410.39618 0 26300 -410.39618 -410.39618 0.14879079 0.0012804896 0.26258656 0.18250532 -410.39618 0 26400 -410.39618 -410.39618 0.082056975 0.10450419 -0.028773863 0.1704406 -410.39618 0 26500 -410.39618 -410.39618 0.056620058 0.15418382 0.05241137 -0.036735013 -410.39618 0 26600 -410.39618 -410.39618 -1.0109396e-06 -7.9161074e-05 6.7222204e-05 8.9060511e-06 -410.39618 0 26700 -410.39618 -410.39618 -7.133905e-09 -6.140629e-09 -4.2179137e-09 -1.1043172e-08 -410.39618 0 26714 -410.39618 -410.39618 -1.4532552e-09 -1.6186275e-09 -2.0220149e-09 -7.1912322e-10 -410.39618 0 Loop time of 0.40914 on 1 procs for 564 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 = -410.396177338 -410.396183258 -410.396183258 Force two-norm initial, final = 0.0368727 7.90699e-12 Force max component initial, final = 0.0312916 2.01671e-12 Final line search alpha, max atom move = 1 2.01671e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35503 | 0.35503 | 0.35503 | 0.0 | 86.78 Neigh | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.35 Comm | 0.01266 | 0.01266 | 0.01266 | 0.0 | 3.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03942 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 26714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26714 -410.39325 -410.39325 19.966446 14.283038 11.898069 33.71823 -410.39325 0 26800 -410.39325 -410.39325 -0.25880739 -0.3503842 -0.060833078 -0.36520489 -410.39325 0 26900 -410.39325 -410.39325 0.013549846 0.016915517 0.014124394 0.0096096273 -410.39325 0 27000 -410.39325 -410.39325 -1.1540457e-05 -0.000137387 1.0724593e-05 9.2041037e-05 -410.39325 0 27100 -410.39325 -410.39325 1.5732333e-05 1.5392341e-05 1.5702127e-05 1.6102532e-05 -410.39325 0 27200 -410.39325 -410.39325 -9.3230997e-08 -9.2743023e-08 -9.4864387e-08 -9.2085581e-08 -410.39325 0 27207 -410.39325 -410.39325 -3.1460305e-08 -2.5247068e-08 -5.6458114e-08 -1.2675734e-08 -410.39325 0 Loop time of 0.384766 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 = -410.393247438 -410.3932523 -410.3932523 Force two-norm initial, final = 0.0339805 6.04294e-11 Force max component initial, final = 0.0288443 4.82981e-11 Final line search alpha, max atom move = 1 4.82981e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33255 | 0.33255 | 0.33255 | 0.0 | 86.43 Neigh | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.37 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 3.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.03817 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 27207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27207 -410.39063 -410.39063 18.118784 13.662183 9.9868626 30.707305 -410.39063 0 27300 -410.39063 -410.39063 -0.44921425 -0.33132048 -0.55070238 -0.4656199 -410.39063 0 27400 -410.39063 -410.39063 -0.045778681 -0.23232263 0.15100953 -0.056022941 -410.39063 0 27500 -410.39063 -410.39063 -0.010619819 0.0013770997 -0.087523719 0.054287162 -410.39063 0 27600 -410.39063 -410.39063 -0.00021114937 -0.0042519579 -0.0029382227 0.0065567325 -410.39063 0 27700 -410.39063 -410.39063 -7.7556738e-06 -7.5782554e-06 -7.7435767e-06 -7.9451894e-06 -410.39063 0 27800 -410.39063 -410.39063 -4.6124675e-08 -1.413452e-07 3.6541008e-08 -3.3569836e-08 -410.39063 0 27875 -410.39063 -410.39063 1.2656138e-08 -1.1176594e-08 4.8928922e-08 2.160852e-10 -410.39063 0 Loop time of 0.485039 on 1 procs for 668 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 = -410.390626462 -410.390630337 -410.390630337 Force two-norm initial, final = 0.0308793 4.46681e-11 Force max component initial, final = 0.026269 4.18577e-11 Final line search alpha, max atom move = 1 4.18577e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42162 | 0.42162 | 0.42162 | 0.0 | 86.93 Neigh | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.18 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 3.11 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04682 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 27875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27875 -410.38832 -410.38832 16.103619 12.698059 8.0482329 27.564566 -410.38832 0 27900 -410.38832 -410.38832 -4.3138814 -6.5471345 -0.51628648 -5.8782232 -410.38832 0 28000 -410.38832 -410.38832 -0.42502892 -0.61667705 -0.89627427 0.23786454 -410.38832 0 28100 -410.38832 -410.38832 -0.24475715 -0.48135034 -0.27735627 0.024435152 -410.38832 0 28200 -410.38832 -410.38832 -0.068901835 -0.19357169 -0.026553789 0.01341997 -410.38832 0 28300 -410.38832 -410.38832 -0.002560944 -0.0019001946 -0.0023194738 -0.0034631637 -410.38832 0 28400 -410.38832 -410.38832 1.3835446e-07 -1.9939971e-07 -3.7198895e-07 9.8645203e-07 -410.38832 0 28500 -410.38832 -410.38832 -9.6678625e-09 -2.5701249e-08 1.4135379e-09 -4.7158769e-09 -410.38832 0 28504 -410.38832 -410.38832 -2.6766333e-09 -3.16963e-09 -4.0457456e-09 -8.1452431e-10 -410.38832 0 Loop time of 0.459805 on 1 procs for 629 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 = -410.388321523 -410.388324502 -410.388324502 Force two-norm initial, final = 0.027591 5.19778e-12 Force max component initial, final = 0.0235808 3.4611e-12 Final line search alpha, max atom move = 1 3.4611e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39964 | 0.39964 | 0.39964 | 0.0 | 86.91 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.31 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 3.12 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04369 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 28504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28504 -410.38634 -410.38634 13.939747 11.433331 6.0859676 24.299942 -410.38634 0 28600 -410.38634 -410.38634 0.43147783 1.0636059 -0.36513933 0.59596692 -410.38634 0 28700 -410.38634 -410.38634 0.29074736 0.051310777 0.23316175 0.58776957 -410.38634 0 28800 -410.38634 -410.38634 0.080603555 -0.019865546 0.22821402 0.033462193 -410.38634 0 28900 -410.38634 -410.38634 0.0027710743 -0.00028313473 0.008284383 0.00031197456 -410.38634 0 29000 -410.38634 -410.38634 8.5424327e-05 8.3133693e-05 9.0149647e-05 8.2989642e-05 -410.38634 0 29100 -410.38634 -410.38634 -8.9633242e-10 1.9982914e-09 -8.6577786e-09 3.9704899e-09 -410.38634 0 29160 -410.38634 -410.38634 -2.1702859e-09 2.5897271e-09 -3.736821e-09 -5.3637638e-09 -410.38634 0 Loop time of 0.515866 on 1 procs for 656 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 = -410.386338452 -410.386340642 -410.386340642 Force two-norm initial, final = 0.02414 7.03099e-12 Force max component initial, final = 0.0207883 4.58863e-12 Final line search alpha, max atom move = 1 4.58863e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44721 | 0.44721 | 0.44721 | 0.0 | 86.69 Neigh | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.18 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 3.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.05093 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 29160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29160 -410.38468 -410.38468 11.648637 9.9169788 4.1043832 20.924549 -410.38468 0 29200 -410.38468 -410.38468 1.7213571 3.1033741 3.1048138 -1.0441165 -410.38468 0 29300 -410.38468 -410.38468 0.05228644 0.088277658 0.053462188 0.015119474 -410.38468 0 29400 -410.38468 -410.38468 0.0014289845 6.6472134e-05 0.0039039517 0.00031652956 -410.38468 0 29500 -410.38468 -410.38468 0.00074300825 0.00089808968 0.0024745038 -0.0011435687 -410.38468 0 29600 -410.38468 -410.38468 -3.7210638e-09 -2.1166755e-07 4.5953283e-08 1.5455107e-07 -410.38468 0 29654 -410.38468 -410.38468 -3.2229822e-08 1.0130917e-07 -8.4512047e-08 -1.1348659e-07 -410.38468 0 Loop time of 0.401972 on 1 procs for 494 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 = -410.384681624 -410.38468315 -410.38468315 Force two-norm initial, final = 0.0205644 1.49699e-10 Force max component initial, final = 0.0179008 9.70872e-11 Final line search alpha, max atom move = 1 9.70872e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34792 | 0.34792 | 0.34792 | 0.0 | 86.55 Neigh | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.18 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.13 Other | | 0.0403 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 29654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29654 -410.38335 -410.38335 9.2539585 8.2031679 2.1082262 17.450481 -410.38335 0 29700 -410.38335 -410.38335 0.178128 0.25800953 0.1884834 0.087891063 -410.38335 0 29800 -410.38335 -410.38335 0.042807187 0.056602787 0.046567016 0.025251759 -410.38335 0 29900 -410.38335 -410.38335 0.0016392767 0.00024962599 0.0017521206 0.0029160837 -410.38335 0 30000 -410.38335 -410.38335 0.00025782898 0.0003468161 0.00080815592 -0.00038148509 -410.38335 0 30100 -410.38335 -410.38335 4.8512215e-09 -6.4784382e-08 6.9238759e-08 1.0099287e-08 -410.38335 0 30151 -410.38335 -410.38335 -4.9347046e-08 -6.4392037e-08 -3.5900515e-08 -4.7748586e-08 -410.38335 0 Loop time of 0.345144 on 1 procs for 497 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 = -410.383353823 -410.383354821 -410.383354821 Force two-norm initial, final = 0.0169224 7.54844e-11 Force max component initial, final = 0.0149289 5.50877e-11 Final line search alpha, max atom move = 1 5.50877e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30105 | 0.30105 | 0.30105 | 0.0 | 87.22 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.21 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 3.08 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.12 Other | | 0.03223 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 30151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30151 -410.38236 -410.38236 6.7809644 6.3498996 0.10256134 13.890432 -410.38236 0 30200 -410.38236 -410.38236 -0.15500427 0.16429592 -0.61121798 -0.018090758 -410.38236 0 30300 -410.38236 -410.38236 -0.015316092 -0.016304524 -0.026331239 -0.0033125134 -410.38236 0 30400 -410.38236 -410.38236 -0.00083507028 -0.0018302576 -0.00077722109 0.00010226789 -410.38236 0 30500 -410.38236 -410.38236 -0.0010155093 -0.001752502 -0.00055554873 -0.00073847727 -410.38236 0 30600 -410.38236 -410.38236 -1.4203932e-07 -2.9425685e-07 7.3353836e-09 -1.391965e-07 -410.38236 0 30633 -410.38236 -410.38236 2.8100113e-08 3.9133096e-08 1.9728881e-08 2.5438362e-08 -410.38236 0 Loop time of 0.357299 on 1 procs for 482 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 = -410.382356145 -410.382356763 -410.382356763 Force two-norm initial, final = 0.0133124 4.62335e-11 Force max component initial, final = 0.0118834 3.34787e-11 Final line search alpha, max atom move = 1 3.34787e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3106 | 0.3106 | 0.3106 | 0.0 | 86.93 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.20 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 3.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.12 Other | | 0.03432 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 30633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30633 -410.38169 -410.38169 4.2560101 4.4179628 -1.907366 10.257433 -410.38169 0 30700 -410.38169 -410.38169 -0.56081349 -0.50975776 -0.58271459 -0.58996814 -410.38169 0 30800 -410.38169 -410.38169 0.00055496276 0.007525206 -0.0044542535 -0.0014060642 -410.38169 0 30900 -410.38169 -410.38169 6.6620442e-05 3.9390075e-05 9.9022425e-05 6.1448826e-05 -410.38169 0 31000 -410.38169 -410.38169 -8.2147105e-08 5.6942298e-07 -6.9407272e-07 -1.2179158e-07 -410.38169 0 31100 -410.38169 -410.38169 -8.9619468e-10 -4.9087546e-09 -1.8993837e-08 2.1214008e-08 -410.38169 0 31175 -410.38169 -410.38169 -2.2926957e-09 -1.9465779e-09 -3.3675127e-10 -4.5947581e-09 -410.38169 0 Loop time of 0.447957 on 1 procs for 542 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 = -410.381687953 -410.381688347 -410.381688347 Force two-norm initial, final = 0.00993332 4.42207e-12 Force max component initial, final = 0.00877537 3.93087e-12 Final line search alpha, max atom move = 1 3.93087e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3874 | 0.3874 | 0.3874 | 0.0 | 86.48 Neigh | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.16 Comm | 0.013848 | 0.013848 | 0.013848 | 0.0 | 3.09 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.13 Other | | 0.04531 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 31175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31175 -410.38135 -410.38135 1.7059421 2.4695993 -3.9162626 6.5644897 -410.38135 0 31200 -410.38135 -410.38135 -0.028240974 -0.10387667 0.034745108 -0.015591363 -410.38135 0 31300 -410.38135 -410.38135 -0.092170232 -0.099257784 -0.08964881 -0.087604101 -410.38135 0 31400 -410.38135 -410.38135 -0.020936213 -0.025960165 -0.018564694 -0.018283781 -410.38135 0 31500 -410.38135 -410.38135 -0.017478485 -0.01823298 -0.014579917 -0.019622559 -410.38135 0 31600 -410.38135 -410.38135 -1.5080258e-08 -5.0693572e-07 8.7220652e-07 -4.1051157e-07 -410.38135 0 31700 -410.38135 -410.38135 -2.7429392e-10 1.082616e-08 1.0025798e-09 -1.2651622e-08 -410.38135 0 31738 -410.38135 -410.38135 2.0078145e-09 2.1585747e-09 1.6359657e-09 2.2289032e-09 -410.38135 0 Loop time of 0.447788 on 1 procs for 563 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 = -410.381346894 -410.381347225 -410.381347225 Force two-norm initial, final = 0.00727612 6.72896e-12 Force max component initial, final = 0.00561602 1.97174e-12 Final line search alpha, max atom move = 1 1.97174e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38846 | 0.38846 | 0.38846 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 3.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.12 Other | | 0.04469 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 31738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31738 -410.38133 -410.38133 -0.84249288 0.56721455 -5.918939 2.8242458 -410.38133 0 31800 -410.38133 -410.38133 -0.58476985 -0.83195001 -0.71931315 -0.20304639 -410.38133 0 31900 -410.38133 -410.38133 0.13304022 0.16086434 0.17071096 0.067545371 -410.38133 0 32000 -410.38133 -410.38133 -0.040049636 -0.047064678 -0.013510653 -0.059573578 -410.38133 0 32052 -410.38133 -410.38133 0.00019542313 0.00051840318 0.0021745914 -0.0021067252 -410.38133 0 Loop time of 0.214523 on 1 procs for 314 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 = -410.381328972 -410.381329402 -410.381329402 Force two-norm initial, final = 0.00641622 2.70762e-06 Force max component initial, final = 0.00506375 1.8604e-06 Final line search alpha, max atom move = 1 1.8604e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18799 | 0.18799 | 0.18799 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065317 | 0.0065317 | 0.0065317 | 0.0 | 3.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.11 Other | | 0.01971 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 32052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32052 -410.38163 -410.38163 -3.3630081 -1.2274146 -7.9082645 -0.95334521 -410.38163 0 32100 -410.38163 -410.38163 0.019056877 0.12201361 0.0076184625 -0.072461437 -410.38163 0 32200 -410.38163 -410.38163 -0.0065072392 -0.0033854962 -0.012309982 -0.0038262398 -410.38163 0 32300 -410.38163 -410.38163 1.3703582e-05 0.00044526696 -0.00018923474 -0.00021492147 -410.38163 0 32400 -410.38163 -410.38163 3.8514951e-06 -1.6137096e-06 -1.1670162e-05 2.4838357e-05 -410.38163 0 32458 -410.38163 -410.38163 -1.1641264e-06 -5.3657286e-07 -1.8573421e-06 -1.0984643e-06 -410.38163 0 Loop time of 0.30336 on 1 procs for 406 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 = -410.381628672 -410.381629362 -410.381629362 Force two-norm initial, final = 0.00796224 1.90622e-09 Force max component initial, final = 0.00676565 1.58899e-09 Final line search alpha, max atom move = 1 1.58899e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2644 | 0.2644 | 0.2644 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092762 | 0.0092762 | 0.0092762 | 0.0 | 3.06 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.12 Other | | 0.02925 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 32458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32458 -410.38224 -410.38224 -5.8314017 -2.8573243 -9.8861774 -4.7507034 -410.38224 0 32500 -410.38224 -410.38224 0.52614053 0.090302143 0.61435933 0.87376011 -410.38224 0 32593 -410.38224 -410.38224 0.0064225006 0.0088779368 0.014482626 -0.0040930607 -410.38224 0 Loop time of 0.100716 on 1 procs for 135 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 = -410.38223914 -410.382240248 -410.382240248 Force two-norm initial, final = 0.0109004 1.51243e-05 Force max component initial, final = 0.00845776 1.23901e-05 Final line search alpha, max atom move = 1 1.23901e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087904 | 0.087904 | 0.087904 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030816 | 0.0030816 | 0.0030816 | 0.0 | 3.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.12 Other | | 0.009586 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 32593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32593 -410.38315 -410.38315 -8.217799 -4.2577942 -11.827589 -8.5680143 -410.38315 0 32600 -410.38315 -410.38315 0.46147737 2.3569952 -1.8175166 0.84495349 -410.38315 0 32700 -410.38315 -410.38315 0.22109521 0.43582601 0.025130639 0.202329 -410.38315 0 32800 -410.38315 -410.38315 0.076477004 0.10001787 0.01551946 0.11389368 -410.38315 0 32900 -410.38315 -410.38315 0.0061484437 0.0084847933 0.0062337169 0.0037268208 -410.38315 0 33000 -410.38315 -410.38315 0.00050951567 0.00042645283 0.00048982427 0.0006122699 -410.38315 0 33100 -410.38315 -410.38315 -2.8026422e-08 2.1391513e-07 -3.1352893e-07 1.5534536e-08 -410.38315 0 33141 -410.38315 -410.38315 -1.0418991e-08 -4.8285774e-08 -2.970423e-08 4.6733031e-08 -410.38315 0 Loop time of 0.409355 on 1 procs for 548 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 = -410.383152396 -410.383154072 -410.383154072 Force two-norm initial, final = 0.0143342 8.61957e-11 Force max component initial, final = 0.0101186 4.13088e-11 Final line search alpha, max atom move = 1 4.13088e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35675 | 0.35675 | 0.35675 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 3.08 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.11 Other | | 0.03943 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 33141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33141 -410.38436 -410.38436 -10.521384 -5.4076513 -13.77467 -12.381831 -410.38436 0 33200 -410.38436 -410.38436 -0.062548231 -0.094280125 -0.053892635 -0.039471933 -410.38436 0 33300 -410.38436 -410.38436 -0.0026623056 -0.0024733418 -0.003352074 -0.002161501 -410.38436 0 33400 -410.38436 -410.38436 -9.9985493e-05 -6.8049512e-05 -0.00013907199 -9.2834976e-05 -410.38436 0 33500 -410.38436 -410.38436 -6.3487707e-06 -5.4133305e-06 -6.985376e-06 -6.6476054e-06 -410.38436 0 33594 -410.38436 -410.38436 -2.7760245e-09 -3.7159657e-09 -4.464671e-09 -1.4743675e-10 -410.38436 0 Loop time of 0.33492 on 1 procs for 453 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 = -410.384359569 -410.384361954 -410.384361954 Force two-norm initial, final = 0.0179448 1.40486e-11 Force max component initial, final = 0.0117843 3.81953e-12 Final line search alpha, max atom move = 1 3.81953e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28943 | 0.28943 | 0.28943 | 0.0 | 86.42 Neigh | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 0.81 Comm | 0.01032 | 0.01032 | 0.01032 | 0.0 | 3.08 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.13 Other | | 0.03195 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 33594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33594 -410.38585 -410.38585 -12.70566 -6.2392876 -15.681224 -16.196468 -410.38585 0 33600 -410.38585 -410.38585 -0.77577187 -1.3402529 -1.4588512 0.47178853 -410.38585 0 33700 -410.38585 -410.38585 -0.39796022 -0.9100949 0.42414544 -0.7079312 -410.38585 0 33800 -410.38585 -410.38585 -0.013194812 -0.070740584 0.068485918 -0.037329769 -410.38585 0 33900 -410.38585 -410.38585 -0.088974505 -0.033779916 -0.094023139 -0.13912046 -410.38585 0 33951 -410.38585 -410.38585 0.00016507445 -0.0073306209 0.0063177284 0.0015081159 -410.38585 0 Loop time of 0.269002 on 1 procs for 357 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 = -410.385851144 -410.38585437 -410.38585437 Force two-norm initial, final = 0.0215721 1.25067e-05 Force max component initial, final = 0.013856 6.27128e-06 Final line search alpha, max atom move = 1 6.27128e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23242 | 0.23242 | 0.23242 | 0.0 | 86.40 Neigh | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.79 Comm | 0.0083582 | 0.0083582 | 0.0083582 | 0.0 | 3.11 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.11 Other | | 0.02574 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 33951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33951 -410.38762 -410.38762 -14.76317 -6.7367163 -17.553425 -19.999369 -410.38762 0 34000 -410.38762 -410.38762 -1.4642386 -1.9464795 -1.8521727 -0.59406357 -410.38762 0 34100 -410.38762 -410.38762 0.75202455 0.68546388 0.48966712 1.0809426 -410.38762 0 34200 -410.38762 -410.38762 -0.0086202742 0.029661139 -0.057414062 0.0018921009 -410.38762 0 34300 -410.38762 -410.38762 -0.0018597679 0.0010044121 -0.0096926883 0.0031089725 -410.38762 0 34378 -410.38762 -410.38762 -1.5710639e-05 -6.2314041e-06 -4.5606083e-05 4.7055687e-06 -410.38762 0 Loop time of 0.291411 on 1 procs for 427 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 = -410.3876172 -410.387621392 -410.387621392 Force two-norm initial, final = 0.0251678 4.03031e-08 Force max component initial, final = 0.0171092 3.90152e-08 Final line search alpha, max atom move = 1 3.90152e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25373 | 0.25373 | 0.25373 | 0.0 | 87.07 Neigh | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.50 Comm | 0.0089617 | 0.0089617 | 0.0089617 | 0.0 | 3.08 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02684 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 34378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34378 -410.38965 -410.38965 -16.684619 -6.8554472 -19.409146 -23.789264 -410.38965 0 34400 -410.38965 -410.38965 -0.2684076 0.40436909 -1.018695 -0.19089684 -410.38965 0 34500 -410.38965 -410.38965 -0.022278803 -0.057417559 0.062621475 -0.072040326 -410.38965 0 34552 -410.38965 -410.38965 -0.033630807 -0.09543345 0.089328713 -0.094787684 -410.38965 0 Loop time of 0.137169 on 1 procs for 174 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 = -410.389647652 -410.389652913 -410.389652913 Force two-norm initial, final = 0.0287168 0.000146739 Force max component initial, final = 0.0203512 8.16404e-05 Final line search alpha, max atom move = 1 8.16404e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11651 | 0.11651 | 0.11651 | 0.0 | 84.94 Neigh | 0.0028882 | 0.0028882 | 0.0028882 | 0.0 | 2.11 Comm | 0.0043552 | 0.0043552 | 0.0043552 | 0.0 | 3.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.12 Other | | 0.01322 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 34552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34552 -410.39193 -410.39193 -18.49682 -6.7009093 -21.139339 -27.650211 -410.39193 0 34600 -410.39194 -410.39194 0.033647701 0.0069177391 0.34143881 -0.24741345 -410.39194 0 34700 -410.39194 -410.39194 0.22494837 0.29073091 0.15346127 0.23065292 -410.39194 0 34800 -410.39194 -410.39194 -0.0061457957 -0.005150408 -0.0083621905 -0.0049247887 -410.39194 0 34900 -410.39194 -410.39194 6.9162793e-05 0.00010935134 6.5674927e-05 3.2462108e-05 -410.39194 0 34909 -410.39194 -410.39194 -6.3184832e-07 3.7189854e-05 6.8685798e-06 -4.5953979e-05 -410.39194 0 Loop time of 0.249476 on 1 procs for 357 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 = -410.391932394 -410.391938843 -410.391938843 Force two-norm initial, final = 0.0322387 5.1139e-08 Force max component initial, final = 0.0236539 3.9312e-08 Final line search alpha, max atom move = 1 3.9312e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21661 | 0.21661 | 0.21661 | 0.0 | 86.83 Neigh | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.57 Comm | 0.0077875 | 0.0077875 | 0.0077875 | 0.0 | 3.12 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.12 Other | | 0.02327 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 34909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34909 -410.39446 -410.39446 -20.09743 -5.9773586 -23.019174 -31.295757 -410.39446 0 35000 -410.39447 -410.39447 0.15551031 0.67730936 -0.25372185 0.042943411 -410.39447 0 35100 -410.39447 -410.39447 -0.0024562656 -0.10821273 -0.0051411007 0.10598504 -410.39447 0 35200 -410.39447 -410.39447 0.01771853 -0.017911074 0.089550846 -0.018484182 -410.39447 0 35300 -410.39447 -410.39447 -0.00018242669 -0.0003182865 -0.00012270086 -0.00010629269 -410.39447 0 35400 -410.39447 -410.39447 -3.34014e-06 -4.1316883e-06 -2.5870735e-06 -3.3016583e-06 -410.39447 0 35469 -410.39447 -410.39447 1.0569254e-08 1.6535136e-08 1.5430217e-08 -2.5759168e-10 -410.39447 0 Loop time of 0.425977 on 1 procs for 560 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 = -410.394461569 -410.394469264 -410.394469264 Force two-norm initial, final = 0.0356533 1.97617e-11 Force max component initial, final = 0.0267721 1.41449e-11 Final line search alpha, max atom move = 1 1.41449e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36833 | 0.36833 | 0.36833 | 0.0 | 86.47 Neigh | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 0.53 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.0416 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 35469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35469 -410.39723 -410.39723 -21.587904 -4.9797272 -24.781086 -35.002898 -410.39723 0 35500 -410.39723 -410.39723 0.98556092 -0.41839667 1.2877799 2.0872995 -410.39723 0 35600 -410.39723 -410.39723 0.74531962 1.4176888 0.22987065 0.58839941 -410.39723 0 35700 -410.39723 -410.39723 0.12704108 0.14031118 0.25144338 -0.01063131 -410.39723 0 35800 -410.39723 -410.39723 0.11430611 0.27451278 0.12825142 -0.059845852 -410.39723 0 35900 -410.39723 -410.39723 1.2278343e-05 -2.6596258e-06 -4.6527029e-05 8.6021683e-05 -410.39723 0 36000 -410.39723 -410.39723 1.591844e-07 -2.2210747e-06 2.8388304e-06 -1.4020244e-07 -410.39723 0 36100 -410.39723 -410.39723 -1.107736e-09 -2.0582507e-08 4.8079307e-09 1.2451368e-08 -410.39723 0 36115 -410.39723 -410.39723 1.1485379e-08 1.9448189e-08 7.4038205e-09 7.6041283e-09 -410.39723 0 Loop time of 0.451486 on 1 procs for 646 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 = -410.397225503 -410.39723454 -410.39723454 Force two-norm initial, final = 0.0390612 2.09912e-11 Force max component initial, final = 0.029943 1.66365e-11 Final line search alpha, max atom move = 1 1.66365e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 86.82 Neigh | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 0.65 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.04194 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 36115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36115 -410.40021 -410.40021 -22.938853 -3.6296265 -26.515869 -38.671064 -410.40021 0 36200 -410.40023 -410.40023 0.52643531 0.91019885 0.3338439 0.33526317 -410.40023 0 36300 -410.40023 -410.40023 0.22503605 0.084255489 0.27476101 0.31609163 -410.40023 0 36400 -410.40023 -410.40023 0.068546075 0.061694713 0.13791862 0.0060248902 -410.40023 0 36500 -410.40023 -410.40023 0.0011139072 -0.011778431 0.0034038005 0.011716352 -410.40023 0 36600 -410.40023 -410.40023 -3.480992e-06 -5.8206289e-06 -4.0557126e-06 -5.6663448e-07 -410.40023 0 36699 -410.40023 -410.40023 -1.3069512e-08 -3.0411162e-08 -3.301534e-08 2.4217965e-08 -410.40023 0 Loop time of 0.409613 on 1 procs for 584 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 = -410.400214936 -410.400225384 -410.400225384 Force two-norm initial, final = 0.0424464 1.23778e-10 Force max component initial, final = 0.0330803 2.87194e-11 Final line search alpha, max atom move = 1 2.87194e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35534 | 0.35534 | 0.35534 | 0.0 | 86.75 Neigh | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.54 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 3.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.03882 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 36699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36699 -410.40342 -410.40342 -24.156546 -1.9520934 -28.225174 -42.292369 -410.40342 0 36700 -410.40342 -410.40342 8.8774124 21.269938 5.4601247 -0.097825809 -410.40342 0 36800 -410.40343 -410.40343 0.40003573 0.52508472 0.3910119 0.28401058 -410.40343 0 36900 -410.40343 -410.40343 0.014885645 0.054151305 -0.034530379 0.025036009 -410.40343 0 36925 -410.40343 -410.40343 -0.0038867334 -0.0010440944 -0.0050349967 -0.0055811089 -410.40343 0 Loop time of 0.165069 on 1 procs for 226 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 = -410.403420956 -410.403432876 -410.403432876 Force two-norm initial, final = 0.0458217 1.52255e-05 Force max component initial, final = 0.0361775 4.77415e-06 Final line search alpha, max atom move = 1 4.77415e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14132 | 0.14132 | 0.14132 | 0.0 | 85.62 Neigh | 0.002645 | 0.002645 | 0.002645 | 0.0 | 1.60 Comm | 0.0051918 | 0.0051918 | 0.0051918 | 0.0 | 3.15 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.11 Other | | 0.01566 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 36925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36925 -410.40684 -410.40684 -25.252796 0.020634264 -29.915921 -45.863102 -410.40684 0 37000 -410.40685 -410.40685 -0.92080474 -2.0720204 -0.65103678 -0.039357069 -410.40685 0 37100 -410.40685 -410.40685 0.071554624 -0.014340301 -0.19809752 0.42710169 -410.40685 0 37200 -410.40685 -410.40685 0.025864851 0.10300826 -0.013166026 -0.012247683 -410.40685 0 37300 -410.40685 -410.40685 -9.0871513e-05 -0.00059382744 0.0013394972 -0.0010182843 -410.40685 0 37400 -410.40685 -410.40685 3.8560837e-06 2.4070528e-05 -2.9272542e-05 1.6770265e-05 -410.40685 0 37500 -410.40685 -410.40685 -5.5091696e-08 -5.63078e-07 1.082165e-06 -6.8436205e-07 -410.40685 0 37600 -410.40685 -410.40685 -5.3231178e-08 -7.8430364e-08 -2.9559889e-08 -5.1703281e-08 -410.40685 0 37605 -410.40685 -410.40685 9.0809018e-11 4.4191703e-09 -2.1833264e-09 -1.9634168e-09 -410.40685 0 Loop time of 0.479821 on 1 procs for 680 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 = -410.406835004 -410.406848435 -410.406848435 Force two-norm initial, final = 0.0492022 6.80266e-12 Force max component initial, final = 0.0392312 3.78005e-12 Final line search alpha, max atom move = 1 3.78005e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41527 | 0.41527 | 0.41527 | 0.0 | 86.55 Neigh | 0.0037358 | 0.0037358 | 0.0037358 | 0.0 | 0.78 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.12 Other | | 0.04508 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 37605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37605 -410.41045 -410.41045 -26.223989 2.2561148 -31.574468 -49.353613 -410.41045 0 37700 -410.41046 -410.41046 -1.9684955 -3.9579678 -1.4479197 -0.49959892 -410.41046 0 37800 -410.41046 -410.41046 0.0036497917 -0.27572601 -0.0001934875 0.28686887 -410.41046 0 37900 -410.41046 -410.41046 0.059901017 0.048599683 0.26410325 -0.13299988 -410.41046 0 38000 -410.41046 -410.41046 -0.087116322 -0.14707616 -0.038874818 -0.075397983 -410.41046 0 38100 -410.41046 -410.41046 -4.9726314e-05 -3.4964216e-05 -4.1279249e-05 -7.2935476e-05 -410.41046 0 38200 -410.41046 -410.41046 -5.5739833e-08 4.1865845e-08 -1.0943637e-07 -9.9648973e-08 -410.41046 0 38300 -410.41046 -410.41046 -1.6884902e-08 -3.0319813e-08 8.9530254e-09 -2.9287919e-08 -410.41046 0 38348 -410.41046 -410.41046 -8.6221578e-09 -1.1381183e-08 -5.6944041e-09 -8.7908865e-09 -410.41046 0 Loop time of 0.530441 on 1 procs for 743 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 = -410.410448743 -410.41046375 -410.41046375 Force two-norm initial, final = 0.0525738 1.47995e-11 Force max component initial, final = 0.0422161 9.73498e-12 Final line search alpha, max atom move = 1 9.73498e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 86.67 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 0.68 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.11 Other | | 0.05001 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 38348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38348 -410.41425 -410.41425 -27.09076 4.7128226 -33.217784 -52.767318 -410.41425 0 38400 -410.41427 -410.41427 1.279595 0.72763439 1.3296673 1.7814834 -410.41427 0 38500 -410.41427 -410.41427 -0.44089961 -0.69537487 0.023639316 -0.65096328 -410.41427 0 38600 -410.41427 -410.41427 -0.12557186 -0.63248583 0.015094432 0.24067581 -410.41427 0 38700 -410.41427 -410.41427 -0.053342245 -0.10387696 -0.035899048 -0.020250732 -410.41427 0 38800 -410.41427 -410.41427 0.00027227003 -0.0031432792 -0.0042794023 0.0082394916 -410.41427 0 38900 -410.41427 -410.41427 8.328005e-06 4.112444e-06 1.4710983e-05 6.1605881e-06 -410.41427 0 39000 -410.41427 -410.41427 4.1317164e-07 -1.3658287e-06 1.9917176e-06 6.1362611e-07 -410.41427 0 39098 -410.41427 -410.41427 2.8811946e-08 -1.1281276e-07 1.0096252e-07 9.8286077e-08 -410.41427 0 Loop time of 0.565887 on 1 procs for 750 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 = -410.414254078 -410.414270678 -410.414270678 Force two-norm initial, final = 0.0559529 1.56261e-10 Force max component initial, final = 0.0451352 9.6493e-11 Final line search alpha, max atom move = 1 9.6493e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48876 | 0.48876 | 0.48876 | 0.0 | 86.37 Neigh | 0.0046465 | 0.0046465 | 0.0046465 | 0.0 | 0.82 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.12 Other | | 0.0539 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 39098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39098 -410.41824 -410.41824 -27.856966 7.3523574 -34.841974 -56.081283 -410.41824 0 39100 -410.41824 -410.41824 -5.0903258 -13.655455 -6.8364218 5.2208996 -410.41824 0 39200 -410.41826 -410.41826 -0.5630421 -0.72178148 -0.43078573 -0.53655909 -410.41826 0 39296 -410.41826 -410.41826 -0.0038641305 -0.0084349842 0.027677337 -0.030834745 -410.41826 0 Loop time of 0.139284 on 1 procs for 198 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 = -410.418242904 -410.418261112 -410.418261112 Force two-norm initial, final = 0.0593254 3.62837e-05 Force max component initial, final = 0.0479689 2.63744e-05 Final line search alpha, max atom move = 1 2.63744e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12051 | 0.12051 | 0.12051 | 0.0 | 86.52 Neigh | 0.0021625 | 0.0021625 | 0.0021625 | 0.0 | 1.55 Comm | 0.0042784 | 0.0042784 | 0.0042784 | 0.0 | 3.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.10 Other | | 0.01217 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 39296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39296 -410.42241 -410.42241 -28.533355 10.127096 -36.420248 -59.306913 -410.42241 0 39300 -410.42241 -410.42241 -50.306016 -94.713967 7.4638543 -63.667935 -410.42241 0 39400 -410.42243 -410.42243 0.028957306 -0.025322122 0.12495269 -0.012758653 -410.42243 0 39500 -410.42243 -410.42243 0.0015519134 0.0036693506 -0.0004814362 0.0014678258 -410.42243 0 39600 -410.42243 -410.42243 0.0012823655 0.0034413478 -0.00066934034 0.001075089 -410.42243 0 39697 -410.42243 -410.42243 -1.430975e-08 4.496406e-07 3.2655751e-07 -8.1912736e-07 -410.42243 0 Loop time of 0.276921 on 1 procs for 401 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 = -410.422407011 -410.422426825 -410.422426825 Force two-norm initial, final = 0.0626856 1.2146e-09 Force max component initial, final = 0.0507268 7.00624e-10 Final line search alpha, max atom move = 1 7.00624e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23941 | 0.23941 | 0.23941 | 0.0 | 86.45 Neigh | 0.003376 | 0.003376 | 0.003376 | 0.0 | 1.22 Comm | 0.0086148 | 0.0086148 | 0.0086148 | 0.0 | 3.11 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.10 Other | | 0.02518 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 39697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39697 -410.42674 -410.42674 -29.11361 13.024532 -38.035888 -62.329474 -410.42674 0 39700 -410.42674 -410.42674 29.499708 -8.075301 60.086231 36.488194 -410.42674 0 39800 -410.42676 -410.42676 0.092271356 -0.23118867 0.46180392 0.046198812 -410.42676 0 39900 -410.42676 -410.42676 0.0064561672 0.014545835 0.0088096191 -0.0039869523 -410.42676 0 40000 -410.42676 -410.42676 0.00010494512 0.00015356704 8.2087326e-05 7.9180994e-05 -410.42676 0 40100 -410.42676 -410.42676 4.9529358e-07 4.0637936e-07 1.20248e-06 -1.2297864e-07 -410.42676 0 40200 -410.42676 -410.42676 -9.9294813e-10 6.2651936e-09 -8.680935e-09 -5.6310294e-10 -410.42676 0 40228 -410.42676 -410.42676 -1.4543121e-10 8.2247363e-10 -4.1428322e-09 2.884065e-09 -410.42676 0 Loop time of 0.43741 on 1 procs for 531 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 = -410.426737889 -410.426759299 -410.426759299 Force two-norm initial, final = 0.0659887 4.66461e-12 Force max component initial, final = 0.0533108 3.54335e-12 Final line search alpha, max atom move = 1 3.54335e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38825 | 0.38825 | 0.38825 | 0.0 | 88.76 Neigh | 0.0029159 | 0.0029159 | 0.0029159 | 0.0 | 0.67 Comm | 0.011336 | 0.011336 | 0.011336 | 0.0 | 2.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.0344 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 40228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40228 -410.43123 -410.43123 -29.613228 15.983753 -39.605739 -65.217699 -410.43123 0 40300 -410.43125 -410.43125 -0.19733623 -0.14493669 -0.39167338 -0.055398631 -410.43125 0 40400 -410.43125 -410.43125 -0.1327562 -0.042869087 -0.15239528 -0.20300423 -410.43125 0 40500 -410.43125 -410.43125 -0.0096523037 -0.0055729239 -0.017621288 -0.0057626992 -410.43125 0 40600 -410.43125 -410.43125 -9.5480803e-06 -1.1394386e-05 -1.0491925e-05 -6.7579303e-06 -410.43125 0 40700 -410.43125 -410.43125 -7.7740799e-08 -6.3127253e-08 -8.3253947e-08 -8.6841197e-08 -410.43125 0 40800 -410.43125 -410.43125 8.317939e-09 6.7786276e-09 1.3266099e-08 4.9090901e-09 -410.43125 0 40812 -410.43125 -410.43125 2.4478132e-10 7.5547055e-10 5.2378383e-10 -5.4491043e-10 -410.43125 0 Loop time of 0.41335 on 1 procs for 584 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 = -410.431226578 -410.431249543 -410.431249543 Force two-norm initial, final = 0.0692371 1.96763e-12 Force max component initial, final = 0.0557799 6.46117e-13 Final line search alpha, max atom move = 1 6.46117e-13 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35916 | 0.35916 | 0.35916 | 0.0 | 86.89 Neigh | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.54 Comm | 0.012634 | 0.012634 | 0.012634 | 0.0 | 3.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.11 Other | | 0.03876 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 40812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40812 -410.43586 -410.43586 -30.030509 18.980252 -41.156706 -67.915072 -410.43586 0 40900 -410.43589 -410.43589 0.018360131 0.004356431 0.022036832 0.028687129 -410.43589 0 41000 -410.43589 -410.43589 -0.001476355 0.00053289629 -0.0040468462 -0.000915115 -410.43589 0 41100 -410.43589 -410.43589 1.2648137e-06 -2.0690373e-05 -2.2442717e-06 2.6729086e-05 -410.43589 0 41200 -410.43589 -410.43589 -7.7678962e-08 6.1798965e-08 2.3189484e-07 -5.2673069e-07 -410.43589 0 41279 -410.43589 -410.43589 -3.8881411e-09 -6.1270966e-09 -2.7202287e-09 -2.8170978e-09 -410.43589 0 Loop time of 0.340183 on 1 procs for 467 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 = -410.43586345 -410.435887912 -410.435887912 Force two-norm initial, final = 0.0723959 6.8884e-12 Force max component initial, final = 0.0580855 5.24007e-12 Final line search alpha, max atom move = 1 5.24007e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29515 | 0.29515 | 0.29515 | 0.0 | 86.76 Neigh | 0.0033059 | 0.0033059 | 0.0033059 | 0.0 | 0.97 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 3.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.11 Other | | 0.03096 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 41279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41279 -410.44064 -410.44064 -30.366189 21.983931 -42.68752 -70.394977 -410.44064 0 41300 -410.44066 -410.44066 -1.7735018 -2.6962005 2.2578975 -4.8822026 -410.44066 0 41400 -410.44066 -410.44066 0.62985894 -0.098504947 0.72501764 1.2630641 -410.44066 0 41500 -410.44066 -410.44066 0.064918223 -0.046498474 0.15795853 0.083294615 -410.44066 0 41600 -410.44066 -410.44066 0.10009566 0.10501915 0.24632526 -0.051057441 -410.44066 0 41700 -410.44066 -410.44066 -0.0011457113 -0.0013079436 -0.0010080891 -0.0011211011 -410.44066 0 41790 -410.44066 -410.44066 4.5513257e-08 6.2313204e-08 3.2306958e-08 4.1919607e-08 -410.44066 0 Loop time of 0.356792 on 1 procs for 511 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 = -410.440638041 -410.440663918 -410.440663918 Force two-norm initial, final = 0.0754372 1.24112e-10 Force max component initial, final = 0.060205 5.32906e-11 Final line search alpha, max atom move = 1 5.32906e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 86.93 Neigh | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.61 Comm | 0.010912 | 0.010912 | 0.010912 | 0.0 | 3.06 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.11 Other | | 0.03305 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 41790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41790 -410.44554 -410.44554 -30.619736 24.967504 -44.196379 -72.630334 -410.44554 0 41800 -410.44556 -410.44556 -4.3565246 -23.511046 20.730013 -10.288541 -410.44556 0 41900 -410.44557 -410.44557 0.096651965 -0.22427433 0.2041139 0.31011633 -410.44557 0 42000 -410.44557 -410.44557 0.00039364955 -0.0018422887 -0.0026431261 0.0056663635 -410.44557 0 42100 -410.44557 -410.44557 2.046241e-06 -2.2868016e-05 4.0738074e-05 -1.1731334e-05 -410.44557 0 42200 -410.44557 -410.44557 -2.7218295e-07 -2.6737066e-07 -2.7586732e-07 -2.7331086e-07 -410.44557 0 42261 -410.44557 -410.44557 -1.8902778e-08 -9.8826028e-08 1.7593814e-10 4.1941757e-08 -410.44557 0 Loop time of 0.342865 on 1 procs for 471 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 = -410.445538868 -410.445566052 -410.445566052 Force two-norm initial, final = 0.0783324 9.4035e-11 Force max component initial, final = 0.0621153 8.45142e-11 Final line search alpha, max atom move = 1 8.45142e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2956 | 0.2956 | 0.2956 | 0.0 | 86.21 Neigh | 0.0036447 | 0.0036447 | 0.0036447 | 0.0 | 1.06 Comm | 0.010726 | 0.010726 | 0.010726 | 0.0 | 3.13 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.11 Other | | 0.03242 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 42261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42261 -410.45055 -410.45055 -30.789738 27.906215 -45.681062 -74.594366 -410.45055 0 42300 -410.45058 -410.45058 3.9391786 2.1227989 5.2604078 4.4343293 -410.45058 0 42400 -410.45058 -410.45058 -0.18351508 -0.95274979 0.49002463 -0.087820077 -410.45058 0 42500 -410.45058 -410.45058 1.0701214 1.5867621 0.97393197 0.6496701 -410.45058 0 42600 -410.45058 -410.45058 -0.043468236 -0.095605939 -0.077845643 0.043046873 -410.45058 0 42700 -410.45058 -410.45058 -4.9615447e-05 2.3886701e-05 -0.00013069827 -4.2034772e-05 -410.45058 0 42800 -410.45058 -410.45058 -2.751652e-07 5.0000566e-06 -3.9642586e-06 -1.8612936e-06 -410.45058 0 42900 -410.45058 -410.45058 1.5642594e-08 1.8018592e-08 1.4362923e-08 1.4546266e-08 -410.45058 0 42959 -410.45058 -410.45058 6.4474818e-09 9.1104484e-09 4.7423843e-09 5.4896128e-09 -410.45058 0 Loop time of 0.529702 on 1 procs for 698 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 = -410.450553262 -410.45058162 -410.45058162 Force two-norm initial, final = 0.081053 1.22276e-11 Force max component initial, final = 0.0637934 7.79087e-12 Final line search alpha, max atom move = 1 7.79087e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45758 | 0.45758 | 0.45758 | 0.0 | 86.38 Neigh | 0.0034719 | 0.0034719 | 0.0034719 | 0.0 | 0.66 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 3.08 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.13 Other | | 0.05152 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 42959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42959 -410.45567 -410.45567 -30.8742 30.777446 -47.138939 -76.261108 -410.45567 0 43000 -410.4557 -410.4557 9.9130489 14.994345 4.2167347 10.528067 -410.4557 0 43100 -410.4557 -410.4557 0.06897445 0.14204646 0.37870402 -0.31382714 -410.4557 0 43200 -410.4557 -410.4557 0.38687367 0.10825762 0.80714402 0.24521937 -410.4557 0 43300 -410.4557 -410.4557 -0.19346805 -0.39866246 -0.068925025 -0.11281668 -410.4557 0 43400 -410.4557 -410.4557 -8.723077e-05 0.00098193683 0.00094222456 -0.0021858537 -410.4557 0 43500 -410.4557 -410.4557 -4.8644862e-07 -5.6370983e-07 -4.7338748e-07 -4.2224856e-07 -410.4557 0 43584 -410.4557 -410.4557 -1.734771e-09 -3.428525e-09 5.3666933e-10 -2.3124573e-09 -410.4557 0 Loop time of 0.448374 on 1 procs for 625 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 = -410.45566721 -410.455696583 -410.455696583 Force two-norm initial, final = 0.0835719 6.35429e-12 Force max component initial, final = 0.0652171 2.93185e-12 Final line search alpha, max atom move = 1 2.93185e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38651 | 0.38651 | 0.38651 | 0.0 | 86.20 Neigh | 0.0054054 | 0.0054054 | 0.0054054 | 0.0 | 1.21 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 3.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.04195 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 43584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43584 -410.46087 -410.46087 -30.870989 33.560224 -48.567076 -77.606115 -410.46087 0 43600 -410.46089 -410.46089 -0.040866078 0.0022923913 0.62588775 -0.75077838 -410.46089 0 43700 -410.4609 -410.4609 1.2419378 -0.26052691 1.2231171 2.7632232 -410.4609 0 43800 -410.4609 -410.4609 0.09430418 -0.094392014 0.09505464 0.28224991 -410.4609 0 43900 -410.4609 -410.4609 0.057480501 -0.020036793 -0.078216469 0.27069476 -410.4609 0 44000 -410.4609 -410.4609 0.0016209197 0.034349046 0.017078073 -0.04656436 -410.4609 0 44100 -410.4609 -410.4609 3.2823181e-07 -5.2784523e-06 3.2760021e-05 -2.6496873e-05 -410.4609 0 44200 -410.4609 -410.4609 5.6251402e-08 2.5508225e-07 -8.245311e-08 -3.8749342e-09 -410.4609 0 44213 -410.4609 -410.4609 3.6338463e-08 1.3373826e-09 2.5657481e-08 8.2020526e-08 -410.4609 0 Loop time of 0.462085 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 = -410.460865216 -410.460895421 -410.460895421 Force two-norm initial, final = 0.0858636 7.46272e-11 Force max component initial, final = 0.0663657 7.01417e-11 Final line search alpha, max atom move = 1 7.01417e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40389 | 0.40389 | 0.40389 | 0.0 | 87.41 Neigh | 0.0050375 | 0.0050375 | 0.0050375 | 0.0 | 1.09 Comm | 0.013306 | 0.013306 | 0.013306 | 0.0 | 2.88 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.03926 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 44213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44213 -410.46613 -410.46613 -30.778167 36.234707 -49.96229 -78.606918 -410.46613 0 44300 -410.46616 -410.46616 -0.65100826 -3.2655405 1.6298013 -0.31728561 -410.46616 0 44400 -410.46616 -410.46616 -0.3734012 -1.1023124 0.95814957 -0.97604078 -410.46616 0 44500 -410.46616 -410.46616 -0.14101912 0.31783955 -0.51879563 -0.22210129 -410.46616 0 44600 -410.46616 -410.46616 0.011489576 -0.017297332 -0.037741308 0.089507369 -410.46616 0 44689 -410.46616 -410.46616 1.1406695e-05 -6.6049055e-06 0.00013993012 -9.9105131e-05 -410.46616 0 Loop time of 0.421506 on 1 procs for 476 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 = -410.466130181 -410.466161011 -410.466161011 Force two-norm initial, final = 0.0879046 2.68509e-07 Force max component initial, final = 0.0672198 1.19659e-07 Final line search alpha, max atom move = 1 1.19659e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 88.79 Neigh | 0.004046 | 0.004046 | 0.004046 | 0.0 | 0.96 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 2.53 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.03207 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 44689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44689 -410.47144 -410.47144 -30.594296 38.781681 -51.321053 -79.243516 -410.47144 0 44700 -410.47147 -410.47147 0.80440953 -6.2056032 4.1844517 4.4343801 -410.47147 0 44800 -410.47147 -410.47147 -1.6106755 -0.77187748 -4.138831 0.078681963 -410.47147 0 44900 -410.47147 -410.47147 -0.50319482 -0.28142216 -1.0217722 -0.2063901 -410.47147 0 45000 -410.47147 -410.47147 -0.16086106 -0.29876248 0.031072682 -0.2148934 -410.47147 0 45100 -410.47147 -410.47147 -0.0051026516 0.019325507 -0.025843851 -0.0087896108 -410.47147 0 45200 -410.47147 -410.47147 4.2084395e-05 0.00021948783 0.00018463524 -0.00027786989 -410.47147 0 45239 -410.47147 -410.47147 -5.8720447e-07 1.18655e-05 -1.0175152e-05 -3.4519612e-06 -410.47147 0 Loop time of 0.434414 on 1 procs for 550 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471443302 -410.471474529 -410.471474529 Force two-norm initial, final = 0.089674 3.36853e-08 Force max component initial, final = 0.0677625 1.01457e-08 Final line search alpha, max atom move = 1 1.01457e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 83.70 Neigh | 0.0043807 | 0.0043807 | 0.0043807 | 0.0 | 1.01 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.85 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.05354 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 45239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45239 -410.47678 -410.47678 -30.318805 41.182122 -52.640286 -79.498252 -410.47678 0 45300 -410.47681 -410.47681 -0.35175349 0.092593811 1.0130077 -2.160862 -410.47681 0 45400 -410.47682 -410.47682 -1.494948 -0.084936829 -2.5005722 -1.8993348 -410.47682 0 45500 -410.47682 -410.47682 0.088055558 0.0098924612 0.09827229 0.15600192 -410.47682 0 45600 -410.47682 -410.47682 0.022184149 0.0068950346 0.018496092 0.041161322 -410.47682 0 45700 -410.47682 -410.47682 1.3501614e-05 2.452674e-05 -1.4194367e-05 3.0172468e-05 -410.47682 0 45800 -410.47682 -410.47682 2.7242393e-08 -1.2029817e-07 3.8195708e-07 -1.7993173e-07 -410.47682 0 45897 -410.47682 -410.47682 2.406399e-09 -2.3862063e-09 8.2517699e-09 1.3536334e-09 -410.47682 0 Loop time of 0.436642 on 1 procs for 658 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 = -410.476783991 -410.47681537 -410.47681537 Force two-norm initial, final = 0.0911533 7.86287e-12 Force max component initial, final = 0.0679786 7.05604e-12 Final line search alpha, max atom move = 1 7.05604e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37999 | 0.37999 | 0.37999 | 0.0 | 87.03 Neigh | 0.0036449 | 0.0036449 | 0.0036449 | 0.0 | 0.83 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 3.05 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.03911 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 45897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45897 -410.48213 -410.48213 -29.952099 43.416702 -53.915983 -79.357016 -410.48213 0 45900 -410.48213 -410.48213 16.948726 -14.076334 47.675583 17.24693 -410.48213 0 46000 -410.48216 -410.48216 1.9823615 5.044072 -0.72046765 1.6234801 -410.48216 0 46100 -410.48216 -410.48216 0.42096283 1.0196168 -0.17765938 0.42093107 -410.48216 0 46200 -410.48216 -410.48216 0.3731649 0.95185653 -0.13377664 0.30141482 -410.48216 0 46300 -410.48216 -410.48216 0.0080883539 0.01818327 0.029363026 -0.023281234 -410.48216 0 46400 -410.48216 -410.48216 0.00098734042 0.00071855052 0.0012803391 0.00096313166 -410.48216 0 46490 -410.48216 -410.48216 5.5994097e-06 1.2034644e-05 -5.9550866e-06 1.0718672e-05 -410.48216 0 Loop time of 0.399804 on 1 procs for 593 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 = -410.482129825 -410.482161099 -410.482161099 Force two-norm initial, final = 0.0923267 2.60421e-08 Force max component initial, final = 0.0678561 1.02898e-08 Final line search alpha, max atom move = 1 1.02898e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 86.45 Neigh | 0.0055296 | 0.0055296 | 0.0055296 | 0.0 | 1.38 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 3.10 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.11 Other | | 0.03576 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 46490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46490 -410.48746 -410.48746 -29.493554 45.471007 -55.144352 -78.807318 -410.48746 0 46500 -410.48748 -410.48748 3.9777486 48.45105 -10.773396 -25.744408 -410.48748 0 46600 -410.48749 -410.48749 -0.00050869337 0.08422531 -0.017699363 -0.068052027 -410.48749 0 46700 -410.48749 -410.48749 0.0019514176 0.00061620503 0.0034121118 0.001825936 -410.48749 0 46800 -410.48749 -410.48749 0.00060499602 0.00059921501 0.00085463668 0.00036113636 -410.48749 0 46900 -410.48749 -410.48749 -1.1678838e-06 2.320292e-06 3.2196071e-06 -9.0435506e-06 -410.48749 0 46936 -410.48749 -410.48749 1.7041464e-08 1.0153956e-07 -6.7107077e-08 1.6691911e-08 -410.48749 0 Loop time of 0.298218 on 1 procs for 446 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 = -410.487456516 -410.487487417 -410.487487417 Force two-norm initial, final = 0.0931823 1.05702e-10 Force max component initial, final = 0.0673844 8.68156e-11 Final line search alpha, max atom move = 1 8.68156e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25975 | 0.25975 | 0.25975 | 0.0 | 87.10 Neigh | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.74 Comm | 0.0090578 | 0.0090578 | 0.0090578 | 0.0 | 3.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.11 Other | | 0.0268 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 46936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46936 -410.49274 -410.49274 -28.921844 47.382636 -56.317878 -77.830289 -410.49274 0 47000 -410.49277 -410.49277 -1.5373568 -1.4979425 -1.2870699 -1.827058 -410.49277 0 47100 -410.49277 -410.49277 -0.17986568 -0.12620185 -0.29876478 -0.11463042 -410.49277 0 47200 -410.49277 -410.49277 -0.00052374517 -0.0019779849 0.0046998381 -0.0042930887 -410.49277 0 47300 -410.49277 -410.49277 7.7125962e-05 -0.0012554707 0.0015483235 -6.1474887e-05 -410.49277 0 47400 -410.49277 -410.49277 -2.7400264e-07 -5.1549993e-07 -3.8593714e-07 7.9429165e-08 -410.49277 0 47500 -410.49277 -410.49277 1.1870148e-08 3.8611438e-10 3.0280815e-08 4.943513e-09 -410.49277 0 47519 -410.49277 -410.49277 -7.9126382e-10 -9.7015934e-10 2.5404974e-10 -1.6576819e-09 -410.49277 0 Loop time of 0.393799 on 1 procs for 583 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 = -410.492737973 -410.492768225 -410.492768225 Force two-norm initial, final = 0.0937224 5.29993e-12 Force max component initial, final = 0.0665473 1.46e-12 Final line search alpha, max atom move = 1 1.46e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34125 | 0.34125 | 0.34125 | 0.0 | 86.66 Neigh | 0.0045416 | 0.0045416 | 0.0045416 | 0.0 | 1.15 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 3.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.12 Other | | 0.03542 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 47519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47519 -410.49795 -410.49795 -28.22364 49.172482 -57.430267 -76.413136 -410.49795 0 47600 -410.49797 -410.49797 -0.95040117 -3.8229003 -1.1269651 2.0986619 -410.49797 0 47700 -410.49798 -410.49798 0.078923846 0.051221638 0.098059186 0.087490714 -410.49798 0 47800 -410.49798 -410.49798 -0.0077935317 0.007738094 -0.011017821 -0.020100868 -410.49798 0 47900 -410.49798 -410.49798 -5.1448601e-05 -2.8600269e-05 -3.0896169e-05 -9.4849364e-05 -410.49798 0 48000 -410.49798 -410.49798 -1.9754373e-07 -2.7412763e-07 -2.024526e-07 -1.1605096e-07 -410.49798 0 48047 -410.49798 -410.49798 -2.0569244e-09 -3.372577e-09 6.4323159e-09 -9.2305121e-09 -410.49798 0 Loop time of 0.359329 on 1 procs for 528 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 = -410.497946457 -410.497975785 -410.497975785 Force two-norm initial, final = 0.093952 1.55964e-11 Force max component initial, final = 0.065334 7.89232e-12 Final line search alpha, max atom move = 1 7.89232e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31134 | 0.31134 | 0.31134 | 0.0 | 86.65 Neigh | 0.0037427 | 0.0037427 | 0.0037427 | 0.0 | 1.04 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 3.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.12 Other | | 0.03271 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 48047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48047 -410.50305 -410.50305 -27.401014 50.826671 -58.477622 -74.552092 -410.50305 0 48100 -410.50308 -410.50308 -2.0697756 -5.2025262 0.51975655 -1.5265571 -410.50308 0 48200 -410.50308 -410.50308 -0.4690829 -0.83080079 1.1679824 -1.7444303 -410.50308 0 48300 -410.50308 -410.50308 0.69605571 1.1054927 0.37221433 0.61046013 -410.50308 0 48400 -410.50308 -410.50308 0.040446743 -0.73237049 0.0048493275 0.84886139 -410.50308 0 48454 -410.50308 -410.50308 0.0058894272 0.0037764578 0.0098793541 0.0040124697 -410.50308 0 Loop time of 0.271479 on 1 procs for 407 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 = -410.503052672 -410.503080809 -410.503080809 Force two-norm initial, final = 0.0938724 1.37652e-05 Force max component initial, final = 0.0637413 8.44682e-06 Final line search alpha, max atom move = 1 8.44682e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23637 | 0.23637 | 0.23637 | 0.0 | 87.07 Neigh | 0.0022149 | 0.0022149 | 0.0022149 | 0.0 | 0.82 Comm | 0.0082433 | 0.0082433 | 0.0082433 | 0.0 | 3.04 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.12 Other | | 0.02428 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 48454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48454 -410.50803 -410.50803 -26.436427 52.369334 -59.443471 -72.235143 -410.50803 0 48500 -410.50805 -410.50805 0.38349018 0.57937818 0.33164276 0.23944959 -410.50805 0 48600 -410.50805 -410.50805 -0.0081503384 0.14090783 -0.053210278 -0.11214856 -410.50805 0 48700 -410.50805 -410.50805 0.00015117653 0.00090202647 0.00042245574 -0.00087095263 -410.50805 0 48800 -410.50805 -410.50805 -1.0388202e-06 1.3506542e-05 -1.0242881e-05 -6.3801207e-06 -410.50805 0 48822 -410.50805 -410.50805 4.1737186e-06 1.128386e-05 1.1789913e-05 -1.0552617e-05 -410.50805 0 Loop time of 0.248869 on 1 procs for 368 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 = -410.50802587 -410.508052577 -410.508052577 Force two-norm initial, final = 0.0934917 1.68953e-08 Force max component initial, final = 0.0617589 1.00801e-08 Final line search alpha, max atom move = 1 1.00801e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21576 | 0.21576 | 0.21576 | 0.0 | 86.70 Neigh | 0.0029268 | 0.0029268 | 0.0029268 | 0.0 | 1.18 Comm | 0.0076613 | 0.0076613 | 0.0076613 | 0.0 | 3.08 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.11 Other | | 0.02216 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 48822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48822 -410.51283 -410.51283 -25.326675 53.835204 -60.349996 -69.465232 -410.51283 0 48900 -410.51286 -410.51286 -0.0039117481 -0.93084627 0.37834982 0.54076121 -410.51286 0 49000 -410.51286 -410.51286 -0.42983272 -0.24775592 -0.65483331 -0.38690891 -410.51286 0 49079 -410.51286 -410.51286 -0.0072779531 -0.017020846 -0.013168234 0.0083552214 -410.51286 0 Loop time of 0.176933 on 1 procs for 257 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 = -410.512834163 -410.512859181 -410.512859181 Force two-norm initial, final = 0.0928529 2.86471e-05 Force max component initial, final = 0.0593894 1.45509e-05 Final line search alpha, max atom move = 1 1.45509e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15228 | 0.15228 | 0.15228 | 0.0 | 86.06 Neigh | 0.0029118 | 0.0029118 | 0.0029118 | 0.0 | 1.65 Comm | 0.0055423 | 0.0055423 | 0.0055423 | 0.0 | 3.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.11 Other | | 0.01599 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 49079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49079 -410.51744 -410.51744 -24.061731 55.214338 -61.17638 -66.22315 -410.51744 0 49100 -410.51746 -410.51746 -1.0172125 1.642675 0.11723465 -4.811547 -410.51746 0 49200 -410.51747 -410.51747 -0.20388225 -0.40728206 -1.0517631 0.84739842 -410.51747 0 49300 -410.51747 -410.51747 0.50054816 0.37936391 0.8188665 0.30341407 -410.51747 0 49400 -410.51747 -410.51747 -0.04151995 0.012555028 -0.20804991 0.070935035 -410.51747 0 49500 -410.51747 -410.51747 0.00079665294 0.0013354443 0.00071619513 0.00033831939 -410.51747 0 49600 -410.51747 -410.51747 2.3173404e-07 -7.0109556e-07 1.3611307e-06 3.5167031e-08 -410.51747 0 49700 -410.51747 -410.51747 -4.317372e-07 -3.1795813e-07 -3.3923375e-07 -6.3801973e-07 -410.51747 0 49770 -410.51747 -410.51747 2.903807e-09 1.8307082e-09 2.6244168e-09 4.256296e-09 -410.51747 0 Loop time of 0.467907 on 1 procs for 691 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 = -410.517444618 -410.517467743 -410.517467743 Force two-norm initial, final = 0.0919537 5.36183e-12 Force max component initial, final = 0.0566164 3.63891e-12 Final line search alpha, max atom move = 1 3.63891e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40757 | 0.40757 | 0.40757 | 0.0 | 87.11 Neigh | 0.0031354 | 0.0031354 | 0.0031354 | 0.0 | 0.67 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.11 Other | | 0.04242 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 49770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49770 -410.52182 -410.52182 -22.62851 56.544687 -61.888446 -62.54177 -410.52182 0 49800 -410.52184 -410.52184 -1.4858336 0.4681397 -1.4192681 -3.5063725 -410.52184 0 49900 -410.52184 -410.52184 -1.8799192 0.5178007 -2.3963636 -3.7611949 -410.52184 0 50000 -410.52184 -410.52184 -0.35703737 0.1789461 -0.56851406 -0.68154416 -410.52184 0 50100 -410.52184 -410.52184 -0.34292818 0.15271385 -0.67300499 -0.5084934 -410.52184 0 50200 -410.52184 -410.52184 -0.021429552 -0.035201155 -0.0040053828 -0.025082118 -410.52184 0 Loop time of 0.28763 on 1 procs for 430 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 = -410.521823504 -410.521844592 -410.521844592 Force two-norm initial, final = 0.0908398 3.79147e-05 Force max component initial, final = 0.053468 3.00918e-05 Final line search alpha, max atom move = 1 3.00918e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2503 | 0.2503 | 0.2503 | 0.0 | 87.02 Neigh | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 0.78 Comm | 0.0087993 | 0.0087993 | 0.0087993 | 0.0 | 3.06 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.12 Other | | 0.02587 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 50200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50200 -410.52594 -410.52594 -21.073903 57.731311 -62.525906 -58.427115 -410.52594 0 50300 -410.52596 -410.52596 -0.32139441 -0.29254902 -0.53158932 -0.14004488 -410.52596 0 50400 -410.52596 -410.52596 -0.12740184 -0.036271514 -0.13988827 -0.20604573 -410.52596 0 50500 -410.52596 -410.52596 -0.045072284 -0.20187708 0.088597549 -0.021937327 -410.52596 0 50600 -410.52596 -410.52596 0.0025575084 -0.011674473 0.017544645 0.0018023531 -410.52596 0 50700 -410.52596 -410.52596 -1.4454825e-06 -1.874774e-06 -8.6708953e-07 -1.594584e-06 -410.52596 0 50800 -410.52596 -410.52596 -9.9024128e-09 -2.2625186e-07 1.3901459e-07 5.7530038e-08 -410.52596 0 50861 -410.52596 -410.52596 -2.9258657e-09 -3.1901607e-09 -2.4696851e-09 -3.1177512e-09 -410.52596 0 Loop time of 0.474628 on 1 procs for 661 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 = -410.525936539 -410.525955458 -410.525955458 Force two-norm initial, final = 0.0895188 5.56062e-12 Force max component initial, final = 0.0534534 2.72707e-12 Final line search alpha, max atom move = 1 2.72707e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41227 | 0.41227 | 0.41227 | 0.0 | 86.86 Neigh | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.47 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 3.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.04478 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 50861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50861 -410.52975 -410.52975 -19.330558 58.887732 -63.059729 -53.819676 -410.52975 0 50900 -410.52977 -410.52977 0.19870453 -0.1599719 -1.4167134 2.1727989 -410.52977 0 51000 -410.52977 -410.52977 -0.56812791 -0.51326029 -0.52498438 -0.66613906 -410.52977 0 51100 -410.52977 -410.52977 -0.099487355 -0.060957189 -0.16136591 -0.076138968 -410.52977 0 51200 -410.52977 -410.52977 -0.022643653 -0.021409631 -0.016047116 -0.030474212 -410.52977 0 51300 -410.52977 -410.52977 0.0050098146 0.0060052124 0.0032794859 0.0057447455 -410.52977 0 51400 -410.52977 -410.52977 1.6865604e-05 7.4277455e-05 0.00013412145 -0.0001578021 -410.52977 0 51500 -410.52977 -410.52977 2.4685815e-07 1.6669863e-06 1.1694572e-06 -2.0958691e-06 -410.52977 0 51600 -410.52977 -410.52977 4.1039584e-07 6.2270409e-07 2.194639e-07 3.8901953e-07 -410.52977 0 51634 -410.52977 -410.52977 2.0657378e-09 4.6299769e-09 -5.3775421e-09 6.9447787e-09 -410.52977 0 Loop time of 0.555389 on 1 procs for 773 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 = -410.529749007 -410.529765689 -410.529765689 Force two-norm initial, final = 0.0880399 2.748e-11 Force max component initial, final = 0.0539088 6.62208e-12 Final line search alpha, max atom move = 1 6.62208e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48425 | 0.48425 | 0.48425 | 0.0 | 87.19 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.28 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 3.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.12 Other | | 0.05183 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 51634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51634 -410.53323 -410.53323 -17.467839 59.899485 -63.498894 -48.804108 -410.53323 0 51700 -410.53324 -410.53324 -0.37360077 0.66383368 -1.3156573 -0.4689787 -410.53324 0 51800 -410.53324 -410.53324 -0.47641961 -1.2041277 0.34738595 -0.57251706 -410.53324 0 51900 -410.53324 -410.53324 -0.053223645 -0.056772818 -0.034832181 -0.068065936 -410.53324 0 52000 -410.53324 -410.53324 0.018617814 0.19905225 -0.027723293 -0.11547551 -410.53324 0 52100 -410.53324 -410.53324 0.0012771989 0.0049349672 -0.0004258213 -0.00067754939 -410.53324 0 52200 -410.53324 -410.53324 2.6921079e-06 6.1754315e-07 -1.5954879e-06 9.0542684e-06 -410.53324 0 52300 -410.53324 -410.53324 4.3295721e-08 -3.6630109e-07 2.331069e-07 2.6308135e-07 -410.53324 0 52345 -410.53324 -410.53324 -1.0716123e-08 -1.0153697e-08 -1.2927504e-08 -9.0671669e-09 -410.53324 0 Loop time of 0.604286 on 1 procs for 711 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 = -410.533226049 -410.533240478 -410.533240478 Force two-norm initial, final = 0.0864348 2.19589e-11 Force max component initial, final = 0.0542834 1.10517e-11 Final line search alpha, max atom move = 1 1.10517e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52108 | 0.52108 | 0.52108 | 0.0 | 86.23 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.17 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.15 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.12 Other | | 0.06228 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 52345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52345 -410.53633 -410.53633 -15.468858 60.794297 -63.835593 -43.365278 -410.53633 0 52400 -410.53634 -410.53634 -2.3132228 -2.0957489 -1.4002384 -3.443681 -410.53634 0 52500 -410.53635 -410.53635 0.016155707 0.10004853 -0.22050022 0.16891881 -410.53635 0 52600 -410.53635 -410.53635 0.19350266 0.11265422 0.31546488 0.15238889 -410.53635 0 52700 -410.53635 -410.53635 -0.16587287 -0.17135389 -0.17742823 -0.14883648 -410.53635 0 52800 -410.53635 -410.53635 0.00031485431 0.0012327011 0.0016487988 -0.0019369369 -410.53635 0 52900 -410.53635 -410.53635 -2.7449159e-05 -3.0651333e-05 -2.8364719e-05 -2.3331425e-05 -410.53635 0 53000 -410.53635 -410.53635 2.0107557e-08 8.9702307e-09 2.4045094e-08 2.7307347e-08 -410.53635 0 53020 -410.53635 -410.53635 2.2053543e-09 -7.5098496e-09 -9.86183e-09 2.3987742e-08 -410.53635 0 Loop time of 0.571418 on 1 procs for 675 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 = -410.536332892 -410.536345119 -410.536345119 Force two-norm initial, final = 0.0847547 3.66276e-11 Force max component initial, final = 0.0545704 2.05064e-11 Final line search alpha, max atom move = 1 2.05064e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49097 | 0.49097 | 0.49097 | 0.0 | 85.92 Neigh | 0.0027871 | 0.0027871 | 0.0027871 | 0.0 | 0.49 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 3.16 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.05876 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 53020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53020 -410.53904 -410.53904 -13.338918 61.565067 -64.066745 -37.515075 -410.53904 0 53100 -410.53905 -410.53905 0.60442999 0.59570278 0.46949739 0.7480898 -410.53905 0 53200 -410.53905 -410.53905 0.2044337 0.094610175 0.073320418 0.4453705 -410.53905 0 53300 -410.53905 -410.53905 0.010045916 0.0044823108 0.016776235 0.0088792031 -410.53905 0 53400 -410.53905 -410.53905 0.00011667548 0.00011744147 0.00011758762 0.00011499734 -410.53905 0 Loop time of 0.30549 on 1 procs for 380 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 = -410.539035128 -410.539045268 -410.539045268 Force two-norm initial, final = 0.0830559 2.06281e-07 Force max component initial, final = 0.0547673 1.00523e-07 Final line search alpha, max atom move = 1 1.00523e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2626 | 0.2626 | 0.2626 | 0.0 | 85.96 Neigh | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 0.73 Comm | 0.009594 | 0.009594 | 0.009594 | 0.0 | 3.14 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.11 Other | | 0.03066 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 53400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53400 -410.5413 -410.5413 -11.083571 62.20559 -64.189451 -31.266851 -410.5413 0 53500 -410.54131 -410.54131 -0.065479629 0.50358952 -0.3197599 -0.3802685 -410.54131 0 53600 -410.54131 -410.54131 0.00010735201 -0.00095474751 0.0019436991 -0.00066689552 -410.54131 0 53700 -410.54131 -410.54131 5.7142367e-07 2.4553663e-05 2.8260949e-05 -5.110034e-05 -410.54131 0 53790 -410.54131 -410.54131 -1.0653479e-08 -3.5688121e-07 1.1387271e-07 2.1104806e-07 -410.54131 0 Loop time of 0.322757 on 1 procs for 390 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 = -410.541298985 -410.541307225 -410.541307225 Force two-norm initial, final = 0.0814037 4.46465e-10 Force max component initial, final = 0.0548716 3.05056e-10 Final line search alpha, max atom move = 1 3.05056e-10 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27724 | 0.27724 | 0.27724 | 0.0 | 85.90 Neigh | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.60 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 3.13 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.03303 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 53790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53790 -410.54309 -410.54309 -8.7095182 62.709743 -64.201913 -24.636385 -410.54309 0 53800 -410.5431 -410.5431 -2.4753413 -3.5581197 -2.4407418 -1.4271623 -410.5431 0 53900 -410.5431 -410.5431 0.12709162 0.14217603 0.26869091 -0.02959208 -410.5431 0 54000 -410.5431 -410.5431 0.012185799 -0.092051169 0.030391935 0.098216632 -410.5431 0 54100 -410.5431 -410.5431 -0.017431527 -0.00065297324 -0.01798048 -0.033661129 -410.5431 0 54200 -410.5431 -410.5431 1.8268187e-06 -0.00031344999 0.00017493922 0.00014399122 -410.5431 0 54216 -410.5431 -410.5431 -2.5842005e-05 -4.1659479e-05 -4.5224802e-06 -3.1344055e-05 -410.5431 0 Loop time of 0.351806 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 = -410.543091616 -410.543098216 -410.543098216 Force two-norm initial, final = 0.0798721 4.56641e-08 Force max component initial, final = 0.0548818 3.56095e-08 Final line search alpha, max atom move = 1 3.56095e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30342 | 0.30342 | 0.30342 | 0.0 | 86.25 Neigh | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.29 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 3.14 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.12 Other | | 0.03577 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 54216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54216 -410.54438 -410.54438 -6.2230161 63.073188 -64.10181 -17.640427 -410.54438 0 54300 -410.54439 -410.54439 0.12080885 0.16665352 0.15086728 0.044905734 -410.54439 0 54400 -410.54439 -410.54439 0.25609875 0.70968297 -0.060675386 0.11928866 -410.54439 0 54500 -410.54439 -410.54439 0.13886347 -0.18868887 0.34462754 0.26065172 -410.54439 0 54600 -410.54439 -410.54439 -0.10639307 -0.12876341 -0.15869161 -0.031724181 -410.54439 0 54700 -410.54439 -410.54439 -0.00015586737 0.00066360028 -0.00091853758 -0.0002126648 -410.54439 0 54800 -410.54439 -410.54439 -4.2037056e-06 -5.4268422e-06 -7.3967571e-06 2.1248243e-07 -410.54439 0 54900 -410.54439 -410.54439 -4.9800488e-08 -4.5679097e-08 -4.6518774e-08 -5.7203595e-08 -410.54439 0 54981 -410.54439 -410.54439 1.2040539e-08 1.9825199e-08 1.6511518e-08 -2.1510219e-10 -410.54439 0 Loop time of 0.614601 on 1 procs for 765 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 = -410.544381392 -410.544386687 -410.544386687 Force two-norm initial, final = 0.0785426 2.40557e-11 Force max component initial, final = 0.0547958 1.6946e-11 Final line search alpha, max atom move = 1 1.6946e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52633 | 0.52633 | 0.52633 | 0.0 | 85.64 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.11 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 2.92 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.11 Other | | 0.0688 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 54981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54981 -410.54514 -410.54514 -3.6313818 63.292039 -63.887898 -10.298286 -410.54514 0 55000 -410.54514 -410.54514 0.075282789 -1.2280044 3.675715 -2.2218622 -410.54514 0 55100 -410.54514 -410.54514 0.019196223 0.1719829 0.097020958 -0.21141519 -410.54514 0 55200 -410.54514 -410.54514 0.00058196637 0.00066621126 0.00050791221 0.00057177563 -410.54514 0 55300 -410.54514 -410.54514 2.9305428e-05 2.672879e-05 3.5510016e-05 2.5677479e-05 -410.54514 0 55365 -410.54514 -410.54514 -6.305491e-06 -4.9106687e-06 -7.6528754e-06 -6.352929e-06 -410.54514 0 Loop time of 0.300205 on 1 procs for 384 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 = -410.545138201 -410.545142602 -410.545142602 Force two-norm initial, final = 0.0775028 9.6098e-09 Force max component initial, final = 0.0546127 6.54216e-09 Final line search alpha, max atom move = 1 6.54216e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25936 | 0.25936 | 0.25936 | 0.0 | 86.39 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.72 Comm | 0.0094168 | 0.0094168 | 0.0094168 | 0.0 | 3.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.12 Other | | 0.02887 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 55365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55365 -410.54533 -410.54533 -0.94260089 63.36316 -63.5594 -2.631563 -410.54533 0 55400 -410.54534 -410.54534 -1.1119399 -0.41267014 0.26451589 -3.1876654 -410.54534 0 55500 -410.54534 -410.54534 -0.18905496 -0.069913114 0.04841741 -0.54566916 -410.54534 0 55600 -410.54534 -410.54534 -0.15165121 -0.15511454 0.063345173 -0.36318425 -410.54534 0 55700 -410.54534 -410.54534 -0.040547322 -0.0021192303 -0.062775309 -0.056747427 -410.54534 0 55800 -410.54534 -410.54534 -3.1529182e-06 -3.2911508e-06 3.0105713e-06 -9.1781751e-06 -410.54534 0 55900 -410.54534 -410.54534 5.0243308e-07 7.32552e-07 5.3078909e-07 2.4395815e-07 -410.54534 0 55989 -410.54534 -410.54534 -2.0474792e-09 -4.182767e-09 -4.7843638e-09 2.8246933e-09 -410.54534 0 Loop time of 0.457924 on 1 procs for 624 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 = -410.545333742 -410.545337736 -410.545337736 Force two-norm initial, final = 0.0768421 8.65712e-12 Force max component initial, final = 0.0543317 4.08998e-12 Final line search alpha, max atom move = 1 4.08998e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39876 | 0.39876 | 0.39876 | 0.0 | 87.08 Neigh | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.16 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 3.08 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04368 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 55989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55989 -410.54505 -410.54505 1.0225897 -62.085686 61.987954 3.1655008 -410.54505 0 56000 -410.54505 -410.54505 -0.44184465 -0.18418459 -1.2130102 0.071660833 -410.54505 0 56100 -410.54505 -410.54505 -0.3346771 -0.040430663 -0.63165435 -0.33194629 -410.54505 0 56200 -410.54505 -410.54505 -0.26366206 -0.51914997 -0.13267678 -0.13915943 -410.54505 0 56300 -410.54505 -410.54505 -0.018583706 -0.0023723331 -0.022144914 -0.031233871 -410.54505 0 56329 -410.54505 -410.54505 0.0039995853 0.0073280011 0.0011914049 0.0034793498 -410.54505 0 Loop time of 0.236333 on 1 procs for 340 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 = -410.545048084 -410.545051628 -410.545051628 Force two-norm initial, final = 0.0751239 7.80806e-06 Force max component initial, final = 0.0530719 6.26444e-06 Final line search alpha, max atom move = 1 6.26444e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20687 | 0.20687 | 0.20687 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072124 | 0.0072124 | 0.0072124 | 0.0 | 3.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.12 Other | | 0.02191 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 56329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56329 -410.54419 -410.54419 3.0602387 -62.538975 62.218619 9.5010724 -410.54419 0 56400 -410.5442 -410.5442 1.3251226 0.69532176 1.3763381 1.9037081 -410.5442 0 56500 -410.5442 -410.5442 0.34158069 0.13664547 0.43758045 0.45051616 -410.5442 0 56600 -410.5442 -410.5442 0.12185355 0.25083741 0.020428248 0.09429499 -410.5442 0 56700 -410.5442 -410.5442 0.010046698 0.007779041 0.0028665494 0.019494504 -410.5442 0 56800 -410.5442 -410.5442 0.00049765219 0.00064265569 0.00045691367 0.0003933872 -410.5442 0 56900 -410.5442 -410.5442 1.1699492e-07 1.8445279e-07 6.4982453e-08 1.0154953e-07 -410.5442 0 56911 -410.5442 -410.5442 4.0741242e-07 5.0774778e-07 3.2953023e-07 3.8495925e-07 -410.5442 0 Loop time of 0.455118 on 1 procs for 582 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 = -410.544191289 -410.544195241 -410.544195241 Force two-norm initial, final = 0.0759637 6.21212e-10 Force max component initial, final = 0.0534594 4.34057e-10 Final line search alpha, max atom move = 1 4.34057e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40048 | 0.40048 | 0.40048 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013087 | 0.013087 | 0.013087 | 0.0 | 2.88 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.11 Other | | 0.04092 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 56911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56911 -410.54279 -410.54279 4.997854 -62.875867 62.345286 15.524144 -410.54279 0 57000 -410.5428 -410.5428 -0.33461147 0.59660314 -0.70158281 -0.89885473 -410.5428 0 57100 -410.5428 -410.5428 -0.33778421 -0.30917002 -0.23785702 -0.46632559 -410.5428 0 57200 -410.5428 -410.5428 -0.084971588 0.08193555 -0.2024633 -0.13438701 -410.5428 0 57300 -410.5428 -410.5428 -0.018900898 -0.044614747 -0.032351712 0.020263767 -410.5428 0 57400 -410.5428 -410.5428 -4.9898286e-06 -6.4309447e-06 -1.00531e-05 1.5145585e-06 -410.5428 0 57500 -410.5428 -410.5428 -1.2349745e-08 2.2315632e-09 8.2622378e-10 -4.0107022e-08 -410.5428 0 57512 -410.5428 -410.5428 1.9366899e-10 1.6868813e-09 2.9042312e-09 -4.0101055e-09 -410.5428 0 Loop time of 0.443852 on 1 procs for 601 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 = -410.542790673 -410.542795412 -410.542795412 Force two-norm initial, final = 0.0770404 9.84279e-12 Force max component initial, final = 0.0537475 3.4279e-12 Final line search alpha, max atom move = 1 3.4279e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38669 | 0.38669 | 0.38669 | 0.0 | 87.12 Neigh | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.24 Comm | 0.013509 | 0.013509 | 0.013509 | 0.0 | 3.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.12 Other | | 0.04193 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 57512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57512 -410.54087 -410.54087 6.8439611 -63.073393 62.371812 21.233464 -410.54087 0 57600 -410.54088 -410.54088 0.43744663 0.62604276 0.2436479 0.44264923 -410.54088 0 57700 -410.54088 -410.54088 0.10079667 0.2489729 -0.0093795471 0.062796644 -410.54088 0 57800 -410.54088 -410.54088 0.18698132 -0.025534027 0.18539557 0.4010824 -410.54088 0 57900 -410.54088 -410.54088 -0.0044137494 -0.02008244 0.020423747 -0.013582555 -410.54088 0 58000 -410.54088 -410.54088 5.9013518e-07 1.444974e-06 1.3903831e-06 -1.0649515e-06 -410.54088 0 58100 -410.54088 -410.54088 -2.2412581e-09 1.3735461e-08 -1.5149998e-08 -5.3092375e-09 -410.54088 0 58156 -410.54088 -410.54088 1.7538576e-09 9.0428422e-09 3.7658182e-09 -7.5470877e-09 -410.54088 0 Loop time of 0.461119 on 1 procs for 644 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 = -410.540874574 -410.540880413 -410.540880413 Force two-norm initial, final = 0.0782722 1.43695e-11 Force max component initial, final = 0.0539166 7.73051e-12 Final line search alpha, max atom move = 1 7.73051e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40304 | 0.40304 | 0.40304 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 3.13 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.11 Other | | 0.04303 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 58156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58156 -410.53847 -410.53847 8.5922041 -63.138082 62.297884 26.61681 -410.53847 0 58200 -410.53848 -410.53848 0.13856917 0.37305723 0.23091267 -0.1882624 -410.53848 0 58300 -410.53848 -410.53848 0.0073907222 0.040821304 0.14179592 -0.16044506 -410.53848 0 58400 -410.53848 -410.53848 -0.00074934513 0.008829282 -0.010071805 -0.0010055122 -410.53848 0 58408 -410.53848 -410.53848 8.6778269e-05 0.0023720837 -0.0020190733 -9.267554e-05 -410.53848 0 Loop time of 0.18061 on 1 procs for 252 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 = -410.538472523 -410.538479715 -410.538479715 Force two-norm initial, final = 0.0795963 3.15278e-06 Force max component initial, final = 0.0539722 2.02785e-06 Final line search alpha, max atom move = 1 2.02785e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15733 | 0.15733 | 0.15733 | 0.0 | 87.11 Neigh | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.46 Comm | 0.0054584 | 0.0054584 | 0.0054584 | 0.0 | 3.02 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.12 Other | | 0.01673 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 58408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58408 -410.53562 -410.53562 10.241199 -63.066978 62.122763 31.667813 -410.53562 0 58500 -410.53562 -410.53562 -0.95875492 -1.2026429 -0.81698384 -0.85663799 -410.53562 0 58600 -410.53562 -410.53562 0.19854701 0.30811072 -0.077564929 0.36509525 -410.53562 0 58700 -410.53562 -410.53562 0.033713125 0.031738047 0.076276312 -0.0068749826 -410.53562 0 58800 -410.53562 -410.53562 0.00094583259 0.0057349693 0.0092998242 -0.012197296 -410.53562 0 58900 -410.53562 -410.53562 4.8922942e-05 6.6319693e-05 5.6115974e-05 2.4333158e-05 -410.53562 0 59000 -410.53562 -410.53562 2.072454e-09 -7.1191708e-08 1.2170002e-07 -4.4290952e-08 -410.53562 0 59100 -410.53562 -410.53562 -6.4620055e-09 -2.1853396e-09 -1.5024672e-08 -2.1760048e-09 -410.53562 0 59106 -410.53562 -410.53562 -1.3529581e-08 -1.8754459e-08 -9.2468232e-09 -1.2587461e-08 -410.53562 0 Loop time of 0.494923 on 1 procs for 698 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 = -410.535615016 -410.53562375 -410.53562375 Force two-norm initial, final = 0.080951 2.13827e-11 Force max component initial, final = 0.0539118 1.6033e-11 Final line search alpha, max atom move = 1 1.6033e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43244 | 0.43244 | 0.43244 | 0.0 | 87.38 Neigh | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.18 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.04596 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 59106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59106 -410.53233 -410.53233 11.79006 -62.866861 61.854208 36.382833 -410.53233 0 59200 -410.53234 -410.53234 -0.089208417 -0.12157112 -0.019780678 -0.12627346 -410.53234 0 59300 -410.53234 -410.53234 -0.022281125 0.0099732713 -0.018348798 -0.058467848 -410.53234 0 59400 -410.53234 -410.53234 -0.00019313561 0.00099073446 7.4309003e-06 -0.0015775722 -410.53234 0 59500 -410.53234 -410.53234 3.5318191e-08 -1.1017375e-05 1.1442287e-05 -3.1895744e-07 -410.53234 0 59600 -410.53234 -410.53234 -1.0737065e-08 -1.1340114e-08 -1.3061744e-08 -7.8093363e-09 -410.53234 0 59615 -410.53234 -410.53234 3.0694587e-09 2.763939e-09 3.6069571e-09 2.83748e-09 -410.53234 0 Loop time of 0.3636 on 1 procs for 509 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 = -410.532333281 -410.532343689 -410.532343689 Force two-norm initial, final = 0.082292 5.45545e-12 Force max component initial, final = 0.0537411 3.08326e-12 Final line search alpha, max atom move = 1 3.08326e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31643 | 0.31643 | 0.31643 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03578 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 59615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59615 -410.52866 -410.52866 13.239199 -62.530451 61.488359 40.759689 -410.52866 0 59700 -410.52867 -410.52867 -0.0049226642 -0.050325764 -0.049046419 0.08460419 -410.52867 0 59800 -410.52867 -410.52867 -0.00046459105 -0.0072564692 0.0031765954 0.0026861007 -410.52867 0 59900 -410.52867 -410.52867 -1.7595727e-06 7.6124716e-06 -8.0399977e-06 -4.8511919e-06 -410.52867 0 59933 -410.52867 -410.52867 9.284735e-07 2.1466801e-06 1.5987477e-06 -9.600073e-07 -410.52867 0 Loop time of 0.38466 on 1 procs for 318 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 = -410.528659068 -410.52867123 -410.52867123 Force two-norm initial, final = 0.0835678 5.21429e-09 Force max component initial, final = 0.0534541 1.83521e-09 Final line search alpha, max atom move = 1 1.83521e-09 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32123 | 0.32123 | 0.32123 | 0.0 | 83.51 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.19 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 6.70 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.08 Other | | 0.03657 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 59933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59933 -410.52462 -410.52462 14.588879 -62.060645 61.029436 44.797847 -410.52462 0 60000 -410.52464 -410.52464 1.3364484 -0.19413167 2.6102734 1.5932034 -410.52464 0 60100 -410.52464 -410.52464 0.56996391 0.023336581 1.0554742 0.63108099 -410.52464 0 60200 -410.52464 -410.52464 0.22455697 0.083134388 0.3899691 0.20056744 -410.52464 0 60300 -410.52464 -410.52464 -0.25401411 -0.54581349 -0.099579143 -0.1166497 -410.52464 0 60400 -410.52464 -410.52464 0.0036309765 0.0037475608 0.0026669217 0.0044784469 -410.52464 0 60446 -410.52464 -410.52464 -2.1260605e-05 -4.1830082e-05 -9.9961831e-05 7.8010098e-05 -410.52464 0 Loop time of 0.482185 on 1 procs for 513 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 = -410.524624446 -410.52463839 -410.52463839 Force two-norm initial, final = 0.0847441 1.19439e-07 Force max component initial, final = 0.053053 8.54504e-08 Final line search alpha, max atom move = 1 8.54504e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42174 | 0.42174 | 0.42174 | 0.0 | 87.46 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.16 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 2.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.04711 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 60446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60446 -410.52026 -410.52026 15.839979 -61.458278 60.480015 48.4982 -410.52026 0 60500 -410.52028 -410.52028 0.66592679 3.2061506 -1.4079068 0.19953657 -410.52028 0 60600 -410.52028 -410.52028 0.0022426597 -0.0036244033 0.0040789587 0.0062734238 -410.52028 0 60700 -410.52028 -410.52028 0.00015171103 1.1161927e-05 0.00022457607 0.00021939508 -410.52028 0 60800 -410.52028 -410.52028 3.5248446e-08 -5.0225103e-07 3.0798757e-07 3.000088e-07 -410.52028 0 60900 -410.52028 -410.52028 2.36927e-07 3.5216662e-07 8.1208612e-08 2.7740578e-07 -410.52028 0 60985 -410.52028 -410.52028 1.3250501e-09 -2.1141896e-09 2.5484965e-09 3.5408434e-09 -410.52028 0 Loop time of 0.403667 on 1 procs for 539 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 = -410.520261612 -410.520277322 -410.520277322 Force two-norm initial, final = 0.0857905 5.83368e-12 Force max component initial, final = 0.0525387 3.02691e-12 Final line search alpha, max atom move = 1 3.02691e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35184 | 0.35184 | 0.35184 | 0.0 | 87.16 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.17 Comm | 0.012263 | 0.012263 | 0.012263 | 0.0 | 3.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03826 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 60985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60985 -410.5156 -410.5156 16.993659 -60.724514 59.843321 51.862169 -410.5156 0 61000 -410.51562 -410.51562 -1.0406653 -1.8643023 -2.199865 0.94217155 -410.51562 0 61100 -410.51562 -410.51562 0.050994086 -0.10363426 0.17251761 0.084098905 -410.51562 0 61200 -410.51562 -410.51562 0.11447129 0.12051128 0.08582298 0.13707961 -410.51562 0 61300 -410.51562 -410.51562 0.0050750537 -0.0036543625 0.0244494 -0.0055698766 -410.51562 0 61400 -410.51562 -410.51562 1.6156483e-07 1.3357618e-07 2.0512468e-07 1.4599365e-07 -410.51562 0 61418 -410.51562 -410.51562 -1.8049314e-08 1.1163637e-06 1.1019653e-06 -2.2724769e-06 -410.51562 0 Loop time of 0.598535 on 1 procs for 433 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515602718 -410.515620137 -410.515620137 Force two-norm initial, final = 0.0866826 2.3712e-09 Force max component initial, final = 0.051912 1.94266e-09 Final line search alpha, max atom move = 1 1.94266e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5301 | 0.5301 | 0.5301 | 0.0 | 88.57 Neigh | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.26 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 1.74 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.05595 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 61418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61418 -410.51068 -410.51068 18.051344 -59.861086 59.12249 54.892628 -410.51068 0 61500 -410.5107 -410.5107 0.29279684 0.41522396 0.12988792 0.33327863 -410.5107 0 61600 -410.5107 -410.5107 0.13553762 0.076314194 0.27453534 0.055763328 -410.5107 0 61678 -410.5107 -410.5107 0.019856497 0.025472568 0.00058525964 0.033511664 -410.5107 0 Loop time of 0.420517 on 1 procs for 260 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 = -410.510679706 -410.510698741 -410.510698741 Force two-norm initial, final = 0.0874009 5.80514e-05 Force max component initial, final = 0.0511746 2.86483e-05 Final line search alpha, max atom move = 1 2.86483e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 83.84 Neigh | 0.0035982 | 0.0035982 | 0.0035982 | 0.0 | 0.86 Comm | 0.0066311 | 0.0066311 | 0.0066311 | 0.0 | 1.58 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.06 Other | | 0.05741 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 61678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61678 -410.50552 -410.50552 19.033733 -58.845903 58.321458 57.625645 -410.50552 0 61700 -410.50554 -410.50554 5.6702106 -3.2847239 12.648287 7.6470688 -410.50554 0 61800 -410.50554 -410.50554 0.015141407 0.018095581 0.011898863 0.015429776 -410.50554 0 61900 -410.50554 -410.50554 -6.2422136e-05 0.00037689967 -0.00015455647 -0.0004096096 -410.50554 0 62000 -410.50554 -410.50554 -4.6887389e-05 -4.7279154e-05 -5.2657789e-05 -4.0725224e-05 -410.50554 0 62070 -410.50554 -410.50554 -1.3571979e-07 2.378303e-07 4.5779676e-07 -1.1027864e-06 -410.50554 0 Loop time of 0.621191 on 1 procs for 392 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 = -410.505524123 -410.505544696 -410.505544696 Force two-norm initial, final = 0.0879372 1.10338e-09 Force max component initial, final = 0.0503074 9.42759e-10 Final line search alpha, max atom move = 1 9.42759e-10 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47519 | 0.47519 | 0.47519 | 0.0 | 76.50 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 2.96 Comm | 0.056591 | 0.056591 | 0.056591 | 0.0 | 9.11 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.06 Other | | 0.07057 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 62070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62070 -410.50017 -410.50017 19.881817 -57.757294 57.440543 59.962201 -410.50017 0 62100 -410.50019 -410.50019 -15.834933 -12.882494 -17.402589 -17.219715 -410.50019 0 62200 -410.50019 -410.50019 0.002729334 0.0047475461 0.0048062613 -0.0013658054 -410.50019 0 62300 -410.50019 -410.50019 0.00013190571 5.5958367e-05 0.00015577187 0.00018398691 -410.50019 0 62400 -410.50019 -410.50019 4.6256061e-07 -2.7210146e-06 5.4124641e-07 3.56745e-06 -410.50019 0 62500 -410.50019 -410.50019 4.4045817e-09 8.3037664e-09 5.8240667e-09 -9.1408788e-10 -410.50019 0 62516 -410.50019 -410.50019 1.5518559e-08 1.3685419e-08 2.953279e-08 3.3374682e-09 -410.50019 0 Loop time of 0.686947 on 1 procs for 446 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 = -410.500167198 -410.500189078 -410.500189078 Force two-norm initial, final = 0.0882576 3.288e-11 Force max component initial, final = 0.0512625 2.52475e-11 Final line search alpha, max atom move = 1 2.52475e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5671 | 0.5671 | 0.5671 | 0.0 | 82.55 Neigh | 0.01899 | 0.01899 | 0.01899 | 0.0 | 2.76 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 3.30 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.07765 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 Neighbor list builds = 8 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 : 62516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62516 -410.49464 -410.49464 20.661133 -56.512967 56.487132 62.009234 -410.49464 0 62600 -410.49466 -410.49466 0.17543461 0.055490112 0.53984163 -0.069027912 -410.49466 0 62700 -410.49466 -410.49466 0.01002833 0.0098353618 0.067698602 -0.047448973 -410.49466 0 62800 -410.49466 -410.49466 0.011264745 0.030416755 0.00016502521 0.0032124552 -410.49466 0 62900 -410.49466 -410.49466 -1.2451191e-06 7.8429225e-06 -5.3094387e-06 -6.268841e-06 -410.49466 0 62936 -410.49466 -410.49466 2.5217599e-07 8.0826049e-08 1.781393e-07 4.9756261e-07 -410.49466 0 Loop time of 0.320627 on 1 procs for 420 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 = -410.494639299 -410.49466236 -410.49466236 Force two-norm initial, final = 0.0883716 1.0422e-09 Force max component initial, final = 0.0530134 4.25373e-10 Final line search alpha, max atom move = 1 4.25373e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27738 | 0.27738 | 0.27738 | 0.0 | 86.51 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.67 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.11 Other | | 0.03037 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 62936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62936 -410.48897 -410.48897 21.378365 -55.0806 55.468182 63.747512 -410.48897 0 63000 -410.48899 -410.48899 0.2220455 0.32421117 0.47747169 -0.13554635 -410.48899 0 63100 -410.48899 -410.48899 -0.00039380328 -0.0062239023 -0.0042284413 0.0092709338 -410.48899 0 63200 -410.48899 -410.48899 -1.3197962e-05 0.00025147343 -0.00065424045 0.00036317314 -410.48899 0 63300 -410.48899 -410.48899 1.3906502e-07 1.5305271e-06 -1.0473738e-06 -6.5958186e-08 -410.48899 0 63400 -410.48899 -410.48899 -3.4747786e-10 1.7229467e-09 1.0688068e-09 -3.8341871e-09 -410.48899 0 63401 -410.48899 -410.48899 7.5713045e-09 -7.997108e-09 -3.9386046e-09 3.4649626e-08 -410.48899 0 Loop time of 0.556483 on 1 procs for 465 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 = -410.488970147 -410.488994213 -410.488994213 Force two-norm initial, final = 0.0882466 3.22441e-11 Force max component initial, final = 0.0545004 2.96229e-11 Final line search alpha, max atom move = 1 2.96229e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46566 | 0.46566 | 0.46566 | 0.0 | 83.68 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 0.57 Comm | 0.011067 | 0.011067 | 0.011067 | 0.0 | 1.99 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.08 Other | | 0.07604 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 63401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63401 -410.48319 -410.48319 22.041611 -53.447385 54.388396 65.183821 -410.48319 0 63500 -410.48321 -410.48321 -1.5904905 -0.62087776 -2.7160317 -1.434562 -410.48321 0 63600 -410.48321 -410.48321 -0.5602862 -0.64074004 -0.48222616 -0.55789241 -410.48321 0 63700 -410.48321 -410.48321 -0.2563731 -0.55093664 0.15155448 -0.36973715 -410.48321 0 63800 -410.48321 -410.48321 -0.038089328 -0.052730571 -0.044970156 -0.016567257 -410.48321 0 63900 -410.48321 -410.48321 -6.2553492e-05 -0.00051778701 0.00058928513 -0.00025915859 -410.48321 0 64000 -410.48321 -410.48321 2.5608987e-06 2.8336217e-06 2.8560289e-06 1.9930456e-06 -410.48321 0 64100 -410.48321 -410.48321 2.9342754e-08 3.9749723e-08 3.6115892e-08 1.2162645e-08 -410.48321 0 64102 -410.48321 -410.48321 4.5514128e-08 1.9970415e-08 1.2971845e-08 1.0360012e-07 -410.48321 0 Loop time of 0.695894 on 1 procs for 701 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483188419 -410.483213304 -410.483213304 Force two-norm initial, final = 0.0878758 9.22209e-11 Force max component initial, final = 0.0557293 8.85721e-11 Final line search alpha, max atom move = 1 8.85721e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62407 | 0.62407 | 0.62407 | 0.0 | 89.68 Neigh | 0.0035286 | 0.0035286 | 0.0035286 | 0.0 | 0.51 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 2.34 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05123 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 64102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64102 -410.47732 -410.47732 22.649515 -51.623819 53.251149 66.321216 -410.47732 0 64200 -410.47735 -410.47735 1.395408 1.6832545 2.2434976 0.25947174 -410.47735 0 64300 -410.47735 -410.47735 5.4792217e-05 4.4239513e-05 8.117961e-05 3.8957527e-05 -410.47735 0 64400 -410.47735 -410.47735 6.9662003e-09 9.241236e-09 -2.3483709e-08 3.5141074e-08 -410.47735 0 64497 -410.47735 -410.47735 -4.2117456e-09 -5.4362838e-09 -2.2664005e-09 -4.9325526e-09 -410.47735 0 Loop time of 0.670903 on 1 procs for 395 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 = -410.477321703 -410.477347214 -410.477347214 Force two-norm initial, final = 0.087262 8.22469e-12 Force max component initial, final = 0.0567027 4.64816e-12 Final line search alpha, max atom move = 1 4.64816e-12 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56701 | 0.56701 | 0.56701 | 0.0 | 84.51 Neigh | 0.0050571 | 0.0050571 | 0.0050571 | 0.0 | 0.75 Comm | 0.050351 | 0.050351 | 0.050351 | 0.0 | 7.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.06 Other | | 0.04802 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 64497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64497 -410.4714 -410.4714 23.219053 -49.577377 52.06304 67.171495 -410.4714 0 64500 -410.4714 -410.4714 17.303738 5.2548655 -4.9955827 51.65193 -410.4714 0 64600 -410.47142 -410.47142 -0.56630782 0.60199011 -1.7048994 -0.59601421 -410.47142 0 64700 -410.47142 -410.47142 -0.01978338 -0.030403518 -0.020442911 -0.0085037106 -410.47142 0 64800 -410.47142 -410.47142 -0.025379731 -0.029148852 -0.0028624996 -0.044127841 -410.47142 0 64900 -410.47142 -410.47142 -0.00013329646 -0.00013506096 -0.00012856223 -0.0001362662 -410.47142 0 65000 -410.47142 -410.47142 -1.0827755e-07 -8.5468069e-08 -1.3563649e-07 -1.037281e-07 -410.47142 0 65069 -410.47142 -410.47142 1.8645952e-09 1.7010393e-09 5.7751176e-09 -1.8823712e-09 -410.47142 0 Loop time of 0.564111 on 1 procs for 572 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471396398 -410.471422343 -410.471422343 Force two-norm initial, final = 0.086398 1.04611e-11 Force max component initial, final = 0.0574307 4.9376e-12 Final line search alpha, max atom move = 1 4.9376e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49586 | 0.49586 | 0.49586 | 0.0 | 87.90 Neigh | 0.0039463 | 0.0039463 | 0.0039463 | 0.0 | 0.70 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 3.05 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.04644 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 65069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65069 -410.46544 -410.46544 23.766122 -47.27857 50.830331 67.746606 -410.46544 0 65100 -410.46546 -410.46546 6.742657 5.6884973 10.209498 4.3299756 -410.46546 0 65200 -410.46546 -410.46546 0.16485386 0.25182288 0.28660587 -0.043867182 -410.46546 0 65300 -410.46546 -410.46546 0.12321424 0.10174602 0.10036322 0.16753349 -410.46546 0 65400 -410.46546 -410.46546 0.0453824 0.020934189 0.02614671 0.0890663 -410.46546 0 65500 -410.46546 -410.46546 0.00021688261 -5.7794452e-05 0.00025018795 0.00045825433 -410.46546 0 65600 -410.46546 -410.46546 5.4231562e-06 6.8263363e-06 8.6118746e-06 8.3125759e-07 -410.46546 0 65700 -410.46546 -410.46546 6.3400776e-07 7.3227531e-07 5.8781542e-07 5.8193256e-07 -410.46546 0 65800 -410.46546 -410.46546 -1.0681138e-09 -2.1827608e-08 2.4829026e-09 1.6140364e-08 -410.46546 0 65878 -410.46546 -410.46546 -1.6413206e-09 2.7551124e-09 -7.0554391e-09 -6.2363505e-10 -410.46546 0 Loop time of 0.828499 on 1 procs for 809 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 = -410.465437552 -410.465463745 -410.465463745 Force two-norm initial, final = 0.0852813 6.93942e-12 Force max component initial, final = 0.0579235 6.03237e-12 Final line search alpha, max atom move = 1 6.03237e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71637 | 0.71637 | 0.71637 | 0.0 | 86.47 Neigh | 0.0043662 | 0.0043662 | 0.0043662 | 0.0 | 0.53 Comm | 0.021398 | 0.021398 | 0.021398 | 0.0 | 2.58 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.08538 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 65878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65878 -410.45947 -410.45947 24.286954 -44.746116 49.556112 68.050867 -410.45947 0 65900 -410.45949 -410.45949 4.2738434 10.332795 -1.967789 4.4565243 -410.45949 0 66000 -410.4595 -410.4595 -0.028179604 -0.25033545 0.11201675 0.05377989 -410.4595 0 66100 -410.4595 -410.4595 2.268523e-05 -0.0014225693 0.00065067719 0.00083994776 -410.4595 0 66200 -410.4595 -410.4595 3.3470392e-06 1.8586662e-05 -7.7623993e-05 6.9078449e-05 -410.4595 0 66300 -410.4595 -410.4595 -1.554768e-08 -2.2330584e-08 -8.6215233e-09 -1.5690932e-08 -410.4595 0 66301 -410.4595 -410.4595 2.7755928e-09 -2.0633651e-09 8.1188512e-09 2.2712922e-09 -410.4595 0 Loop time of 0.370208 on 1 procs for 423 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 = -410.459468808 -410.459495065 -410.459495065 Force two-norm initial, final = 0.0839256 9.82421e-12 Force max component initial, final = 0.0581847 6.94173e-12 Final line search alpha, max atom move = 1 6.94173e-12 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31945 | 0.31945 | 0.31945 | 0.0 | 86.29 Neigh | 0.0043921 | 0.0043921 | 0.0043921 | 0.0 | 1.19 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.93 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.11 Other | | 0.03502 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 66301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66301 -410.45351 -410.45351 24.77976 -41.998771 48.243805 68.094245 -410.45351 0 66400 -410.45354 -410.45354 -0.43738393 -0.14986709 -0.84310359 -0.31918111 -410.45354 0 66500 -410.45354 -410.45354 -0.15080766 0.0066221107 -0.30007728 -0.15896781 -410.45354 0 66600 -410.45354 -410.45354 -0.044310233 -0.088644455 0.0027703092 -0.047056555 -410.45354 0 66658 -410.45354 -410.45354 -0.00064059855 -0.0082711411 0.0092214025 -0.0028720571 -410.45354 0 Loop time of 0.313086 on 1 procs for 357 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 = -410.453512402 -410.453538547 -410.453538547 Force two-norm initial, final = 0.0823489 1.4747e-05 Force max component initial, final = 0.0582229 7.88459e-06 Final line search alpha, max atom move = 1 7.88459e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26649 | 0.26649 | 0.26649 | 0.0 | 85.12 Neigh | 0.0049708 | 0.0049708 | 0.0049708 | 0.0 | 1.59 Comm | 0.0097628 | 0.0097628 | 0.0097628 | 0.0 | 3.12 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.12 Other | | 0.03141 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 66658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66658 -410.44759 -410.44759 25.244861 -39.061509 46.906292 67.889799 -410.44759 0 66700 -410.44761 -410.44761 -0.78412091 -0.034599878 -6.4923192 4.1745563 -410.44761 0 66800 -410.44762 -410.44762 0.00025423819 0.020233291 -0.029058293 0.0095877171 -410.44762 0 66900 -410.44762 -410.44762 -0.00028508557 -0.00027843223 -0.00028708516 -0.00028973933 -410.44762 0 67000 -410.44762 -410.44762 8.5545347e-06 7.5608561e-06 5.8624796e-05 -4.0522048e-05 -410.44762 0 67100 -410.44762 -410.44762 -7.9353862e-08 -1.0016011e-07 -6.8481806e-08 -6.9419671e-08 -410.44762 0 67200 -410.44762 -410.44762 -3.3535562e-08 -5.1422027e-09 -4.3751582e-08 -5.1712901e-08 -410.44762 0 67277 -410.44762 -410.44762 -1.6773647e-09 -2.5963187e-10 -4.3029881e-09 -4.6947406e-10 -410.44762 0 Loop time of 0.794806 on 1 procs for 619 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 = -410.447589185 -410.447615041 -410.447615041 Force two-norm initial, final = 0.080579 4.11771e-12 Force max component initial, final = 0.0580493 3.67927e-12 Final line search alpha, max atom move = 1 3.67927e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71253 | 0.71253 | 0.71253 | 0.0 | 89.65 Neigh | 0.0025716 | 0.0025716 | 0.0025716 | 0.0 | 0.32 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 3.23 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.05322 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 67277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67277 -410.44172 -410.44172 25.679822 -35.93383 45.518912 67.454383 -410.44172 0 67300 -410.44174 -410.44174 -3.4510563 -18.068909 8.6888426 -0.97310238 -410.44174 0 67400 -410.44174 -410.44174 0.38882588 0.59952832 0.14527653 0.42167279 -410.44174 0 67500 -410.44174 -410.44174 0.035849817 0.025672548 0.038087658 0.043789244 -410.44174 0 67591 -410.44174 -410.44174 -0.00017305792 0.003109221 -0.00086586883 -0.0027625259 -410.44174 0 Loop time of 0.437485 on 1 procs for 314 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 = -410.441718593 -410.441744029 -410.441744029 Force two-norm initial, final = 0.0786199 3.6791e-06 Force max component initial, final = 0.0576781 2.65874e-06 Final line search alpha, max atom move = 1 2.65874e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3858 | 0.3858 | 0.3858 | 0.0 | 88.19 Neigh | 0.0041611 | 0.0041611 | 0.0041611 | 0.0 | 0.95 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 4.71 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.07 Other | | 0.02653 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 67591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67591 -410.43592 -410.43592 26.076581 -32.664051 44.110563 66.783232 -410.43592 0 67600 -410.43594 -410.43594 -17.01944 13.438586 -30.090423 -34.406482 -410.43594 0 67700 -410.43594 -410.43594 0.77907193 -0.036448565 1.8753534 0.49831096 -410.43594 0 67800 -410.43594 -410.43594 1.3419094 0.46673192 1.2887398 2.2702563 -410.43594 0 67900 -410.43594 -410.43594 0.61641788 0.45836711 0.60365079 0.78723573 -410.43594 0 68000 -410.43594 -410.43594 -0.068891403 -0.14001528 -0.09653984 0.029880907 -410.43594 0 68100 -410.43594 -410.43594 0.00013045086 0.00035373033 -0.00013524514 0.00017286739 -410.43594 0 68130 -410.43594 -410.43594 -9.5713113e-05 -7.3853588e-05 -0.00011210326 -0.00010118249 -410.43594 0 Loop time of 0.526122 on 1 procs for 539 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 = -410.435918816 -410.435943678 -410.435943678 Force two-norm initial, final = 0.0765057 1.50253e-07 Force max component initial, final = 0.0571054 9.58581e-08 Final line search alpha, max atom move = 1 9.58581e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46415 | 0.46415 | 0.46415 | 0.0 | 88.22 Neigh | 0.0032866 | 0.0032866 | 0.0032866 | 0.0 | 0.62 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 2.65 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04408 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 68130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68130 -410.43021 -410.43021 26.430028 -29.28224 42.676749 65.895576 -410.43021 0 68200 -410.43023 -410.43023 0.21036671 0.24979587 -0.082972088 0.46427636 -410.43023 0 68300 -410.43023 -410.43023 -0.089079647 -0.076540552 -0.17282427 -0.017874119 -410.43023 0 68400 -410.43023 -410.43023 -0.0021083461 -0.004420377 -0.00043524388 -0.0014694174 -410.43023 0 68500 -410.43023 -410.43023 -3.1242462e-05 1.517114e-05 -4.6911981e-05 -6.1986544e-05 -410.43023 0 68537 -410.43023 -410.43023 8.0135336e-08 -8.1641337e-07 1.7947553e-06 -7.3793594e-07 -410.43023 0 Loop time of 0.430453 on 1 procs for 407 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430206753 -410.43023091 -410.43023091 Force two-norm initial, final = 0.074262 1.95226e-09 Force max component initial, final = 0.0563475 1.53471e-09 Final line search alpha, max atom move = 1 1.53471e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36944 | 0.36944 | 0.36944 | 0.0 | 85.83 Neigh | 0.0049284 | 0.0049284 | 0.0049284 | 0.0 | 1.14 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.09 Other | | 0.04517 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 68537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68537 -410.4246 -410.4246 26.73305 -25.810072 41.217052 64.792169 -410.4246 0 68600 -410.42462 -410.42462 -0.063617962 -0.13126496 0.88158878 -0.9411777 -410.42462 0 68700 -410.42462 -410.42462 0.021484949 0.033508177 0.011259141 0.019687527 -410.42462 0 68800 -410.42462 -410.42462 -3.1088993e-05 -4.007106e-05 -3.2305631e-05 -2.0890287e-05 -410.42462 0 68900 -410.42462 -410.42462 -3.4369818e-06 -3.3698038e-07 -6.3331647e-06 -3.6408003e-06 -410.42462 0 69000 -410.42462 -410.42462 -2.5052137e-08 -1.939654e-08 -1.6104726e-08 -3.9655145e-08 -410.42462 0 69076 -410.42462 -410.42462 8.0491267e-09 8.4907693e-09 -2.7373363e-09 1.8393947e-08 -410.42462 0 Loop time of 0.726227 on 1 procs for 539 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 = -410.424598153 -410.424621487 -410.424621487 Force two-norm initial, final = 0.0719023 1.8545e-11 Force max component initial, final = 0.0554051 1.57289e-11 Final line search alpha, max atom move = 1 1.57289e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63305 | 0.63305 | 0.63305 | 0.0 | 87.17 Neigh | 0.0047288 | 0.0047288 | 0.0047288 | 0.0 | 0.65 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.07296 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 69076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69076 -410.41911 -410.41911 26.977797 -22.284766 39.733473 63.484683 -410.41911 0 69100 -410.41913 -410.41913 -10.856858 -13.002178 -5.6776408 -13.890754 -410.41913 0 69200 -410.41913 -410.41913 -0.0013515249 -0.0050183311 0.0076616282 -0.0066978719 -410.41913 0 69300 -410.41913 -410.41913 0.0016561237 -0.0002933394 0.0045618038 0.00069990681 -410.41913 0 69309 -410.41913 -410.41913 -0.00059346335 -0.00037149674 -0.00084692581 -0.00056196751 -410.41913 0 Loop time of 0.179327 on 1 procs for 233 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 = -410.419107701 -410.419130107 -410.419130107 Force two-norm initial, final = 0.069452 9.39644e-07 Force max component initial, final = 0.0542882 7.24244e-07 Final line search alpha, max atom move = 1 7.24244e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15126 | 0.15126 | 0.15126 | 0.0 | 84.35 Neigh | 0.0050526 | 0.0050526 | 0.0050526 | 0.0 | 2.82 Comm | 0.00582 | 0.00582 | 0.00582 | 0.0 | 3.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.13 Other | | 0.01691 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 69309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69309 -410.41375 -410.41375 27.155908 -18.742387 38.226508 61.983604 -410.41375 0 69400 -410.41377 -410.41377 0.33407668 -0.1811781 -0.38316469 1.5665728 -410.41377 0 69500 -410.41377 -410.41377 0.010520545 0.038105978 -0.046715043 0.040170701 -410.41377 0 69600 -410.41377 -410.41377 0.00049560894 0.0060752149 -0.0013344419 -0.0032539462 -410.41377 0 69700 -410.41377 -410.41377 5.1487943e-05 5.3240328e-05 5.4032961e-05 4.7190539e-05 -410.41377 0 69774 -410.41377 -410.41377 -2.7298405e-09 6.1386927e-08 -3.2667031e-08 -3.6909418e-08 -410.41377 0 Loop time of 0.725574 on 1 procs for 465 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 = -410.413749131 -410.413770517 -410.413770517 Force two-norm initial, final = 0.0669331 6.75579e-11 Force max component initial, final = 0.0530057 5.24975e-11 Final line search alpha, max atom move = 1 5.24975e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63816 | 0.63816 | 0.63816 | 0.0 | 87.95 Neigh | 0.0040917 | 0.0040917 | 0.0040917 | 0.0 | 0.56 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 1.64 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.07 Other | | 0.07083 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 69774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69774 -410.40854 -410.40854 27.265172 -15.215087 36.700299 60.310303 -410.40854 0 69800 -410.40855 -410.40855 2.8085647 5.737205 0.040437441 2.6480518 -410.40855 0 69900 -410.40856 -410.40856 0.37336889 -0.36287184 1.3948312 0.088147276 -410.40856 0 70000 -410.40856 -410.40856 0.094755234 0.27179159 0.086464908 -0.0739908 -410.40856 0 70100 -410.40856 -410.40856 0.1827949 0.012147978 0.45338561 0.082851108 -410.40856 0 70185 -410.40856 -410.40856 0.014680052 0.012076475 0.015976745 0.015986936 -410.40856 0 Loop time of 0.708957 on 1 procs for 411 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 = -410.408535332 -410.408555625 -410.408555625 Force two-norm initial, final = 0.0643742 2.20824e-05 Force max component initial, final = 0.0515758 1.36715e-05 Final line search alpha, max atom move = 1 1.36715e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57308 | 0.57308 | 0.57308 | 0.0 | 80.83 Neigh | 0.0043147 | 0.0043147 | 0.0043147 | 0.0 | 0.61 Comm | 0.035944 | 0.035944 | 0.035944 | 0.0 | 5.07 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.09511 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 70185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70185 -410.40348 -410.40348 27.310183 -11.731385 35.168927 58.493006 -410.40348 0 70200 -410.4035 -410.4035 -2.0627151 -1.1133505 1.3790042 -6.4537991 -410.4035 0 70300 -410.4035 -410.4035 -0.48380653 -1.105677 -0.3641215 0.018378917 -410.4035 0 70400 -410.4035 -410.4035 -0.10472623 -0.22298309 -0.17647467 0.085279075 -410.4035 0 70498 -410.4035 -410.4035 -0.040595972 -0.03285898 0.010597589 -0.099526525 -410.4035 0 Loop time of 0.333972 on 1 procs for 313 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 = -410.403478468 -410.403497608 -410.403497608 Force two-norm initial, final = 0.0618106 0.000119531 Force max component initial, final = 0.0500228 8.51139e-05 Final line search alpha, max atom move = 1 8.51139e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27463 | 0.27463 | 0.27463 | 0.0 | 82.23 Neigh | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.63 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 6.11 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.09 Other | | 0.03646 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 70498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70498 -410.39859 -410.39859 27.194145 -8.4051378 33.595441 56.392132 -410.39859 0 70500 -410.39859 -410.39859 0.29617448 8.6983146 2.3444614 -10.154252 -410.39859 0 70600 -410.39861 -410.39861 -0.0063456469 0.00016803585 -0.021763101 0.0025581247 -410.39861 0 70700 -410.39861 -410.39861 -0.00049377581 -0.0018494001 0.0012902676 -0.00092219497 -410.39861 0 70800 -410.39861 -410.39861 4.3349973e-05 3.9395564e-05 4.2468909e-05 4.8185445e-05 -410.39861 0 70900 -410.39861 -410.39861 -1.6591497e-08 -4.1337993e-07 -2.1476795e-07 5.7837338e-07 -410.39861 0 70929 -410.39861 -410.39861 -7.8976177e-08 -1.1133316e-07 -6.2709829e-08 -6.2885547e-08 -410.39861 0 Loop time of 0.323776 on 1 procs for 431 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 = -410.398590123 -410.398608052 -410.398608052 Force two-norm initial, final = 0.0591466 1.21985e-10 Force max component initial, final = 0.0482271 9.52163e-11 Final line search alpha, max atom move = 1 9.52163e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28044 | 0.28044 | 0.28044 | 0.0 | 86.62 Neigh | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.67 Comm | 0.0097463 | 0.0097463 | 0.0097463 | 0.0 | 3.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.12 Other | | 0.03095 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 70929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70929 -410.39388 -410.39388 27.069554 -5.1484145 31.995461 54.361617 -410.39388 0 71000 -410.3939 -410.3939 -0.036888558 -0.15348961 -0.061022006 0.10384594 -410.3939 0 71100 -410.3939 -410.3939 -0.00056640214 0.0061882613 -0.0092562931 0.0013688254 -410.3939 0 71200 -410.3939 -410.3939 -0.0023434114 -0.0027560863 -0.0016026839 -0.0026714642 -410.3939 0 71300 -410.3939 -410.3939 -1.3557976e-06 -1.2372439e-06 -9.3294453e-06 6.4992965e-06 -410.3939 0 71390 -410.3939 -410.3939 -2.7324278e-09 -3.6387738e-09 -1.2208621e-09 -3.3376474e-09 -410.3939 0 Loop time of 0.699258 on 1 procs for 461 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 = -410.393881376 -410.393898068 -410.393898068 Force two-norm initial, final = 0.0566224 1.33142e-11 Force max component initial, final = 0.0464916 3.11207e-12 Final line search alpha, max atom move = 1 3.11207e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 84.46 Neigh | 0.0028315 | 0.0028315 | 0.0028315 | 0.0 | 0.40 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 3.72 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.06 Other | | 0.07931 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 71390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71390 -410.38936 -410.38936 26.785443 -2.1191826 30.38345 52.092063 -410.38936 0 71400 -410.38938 -410.38938 -0.62328294 0.65727086 -0.3486471 -2.1784726 -410.38938 0 71500 -410.38938 -410.38938 0.20194003 0.06959386 0.52479499 0.011431249 -410.38938 0 71565 -410.38938 -410.38938 -0.033450391 -0.017683046 -0.061137016 -0.021531111 -410.38938 0 Loop time of 0.153954 on 1 procs for 175 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 = -410.389363018 -410.389378437 -410.389378437 Force two-norm initial, final = 0.0540392 6.8378e-05 Force max component initial, final = 0.0445515 5.2288e-05 Final line search alpha, max atom move = 1 5.2288e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13038 | 0.13038 | 0.13038 | 0.0 | 84.69 Neigh | 0.0029876 | 0.0029876 | 0.0029876 | 0.0 | 1.94 Comm | 0.0048215 | 0.0048215 | 0.0048215 | 0.0 | 3.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.12 Other | | 0.01554 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 71565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71565 -410.38505 -410.38505 26.334579 0.65100049 28.68634 49.666397 -410.38505 0 71600 -410.38506 -410.38506 6.1828642 8.0214326 10.115137 0.41202296 -410.38506 0 71700 -410.38506 -410.38506 -0.30657692 -0.069348942 -0.26012484 -0.59025696 -410.38506 0 71800 -410.38506 -410.38506 -0.0173887 0.40724724 -0.27985092 -0.17956242 -410.38506 0 71900 -410.38506 -410.38506 0.31761312 0.28640998 0.26609979 0.40032959 -410.38506 0 72000 -410.38506 -410.38506 0.0057027768 0.014000339 -0.021436844 0.024544835 -410.38506 0 72100 -410.38506 -410.38506 2.8492485e-05 2.6855419e-05 3.2719689e-05 2.5902347e-05 -410.38506 0 72200 -410.38506 -410.38506 3.811683e-08 4.40388e-08 4.6120184e-08 2.4191507e-08 -410.38506 0 72249 -410.38506 -410.38506 -5.3403041e-08 -3.1418557e-08 -6.8593292e-08 -6.0197276e-08 -410.38506 0 Loop time of 0.702833 on 1 procs for 684 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 = -410.385045589 -410.38505972 -410.38505972 Force two-norm initial, final = 0.0514097 8.6217e-11 Force max component initial, final = 0.0424778 5.86662e-11 Final line search alpha, max atom move = 1 5.86662e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61211 | 0.61211 | 0.61211 | 0.0 | 87.09 Neigh | 0.0032799 | 0.0032799 | 0.0032799 | 0.0 | 0.47 Comm | 0.029755 | 0.029755 | 0.029755 | 0.0 | 4.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.05688 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 72249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72249 -410.38094 -410.38094 25.802923 3.1704297 27.085846 47.152493 -410.38094 0 72300 -410.38095 -410.38095 0.6431691 2.4464521 0.35378165 -0.8707264 -410.38095 0 72400 -410.38095 -410.38095 0.41294425 1.0516885 0.40611946 -0.2189752 -410.38095 0 72500 -410.38095 -410.38095 0.037815104 0.10786017 -0.0022123188 0.0077974626 -410.38095 0 72600 -410.38095 -410.38095 0.047067996 0.026882678 0.06057926 0.053742051 -410.38095 0 72700 -410.38095 -410.38095 6.6993369e-06 -0.00011358917 0.00023321071 -9.9523528e-05 -410.38095 0 72800 -410.38095 -410.38095 -1.8397561e-08 -3.7968059e-08 -3.2287021e-09 -1.3995922e-08 -410.38095 0 72862 -410.38095 -410.38095 -3.6563046e-09 -4.6160071e-09 -3.6931626e-09 -2.6597441e-09 -410.38095 0 Loop time of 0.605109 on 1 procs for 613 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 = -410.380939522 -410.380952351 -410.380952351 Force two-norm initial, final = 0.0488491 6.16944e-12 Force max component initial, final = 0.0403286 3.94807e-12 Final line search alpha, max atom move = 1 3.94807e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52764 | 0.52764 | 0.52764 | 0.0 | 87.20 Neigh | 0.0025187 | 0.0025187 | 0.0025187 | 0.0 | 0.42 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 4.65 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.04612 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 72862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72862 -410.37706 -410.37706 25.077198 5.3453408 25.396977 44.489277 -410.37706 0 72900 -410.37707 -410.37707 -0.69168823 1.3513582 -1.3411104 -2.0853125 -410.37707 0 73000 -410.37707 -410.37707 0.24944089 0.16168031 -0.15514311 0.74178548 -410.37707 0 73100 -410.37707 -410.37707 0.10204397 0.1061163 0.17191887 0.028096744 -410.37707 0 73200 -410.37707 -410.37707 0.091503227 0.022964122 -0.039031588 0.29057715 -410.37707 0 73300 -410.37707 -410.37707 1.2663124e-05 0.00027639647 -0.00019118286 -4.7224231e-05 -410.37707 0 73400 -410.37707 -410.37707 -3.6667747e-07 -5.2240989e-07 3.2183942e-06 -3.7960168e-06 -410.37707 0 73500 -410.37707 -410.37707 -9.9306319e-09 -1.2239335e-08 -1.018826e-08 -7.3643007e-09 -410.37707 0 73537 -410.37707 -410.37707 -7.4355504e-09 -1.3053728e-09 -3.4621808e-09 -1.7539098e-08 -410.37707 0 Loop time of 0.521612 on 1 procs for 675 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 = -410.377055188 -410.377066715 -410.377066715 Force two-norm initial, final = 0.0462105 2.15401e-11 Force max component initial, final = 0.0380515 1.50012e-11 Final line search alpha, max atom move = 1 1.50012e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45446 | 0.45446 | 0.45446 | 0.0 | 87.13 Neigh | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.21 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 3.30 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.13 Other | | 0.04808 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 73537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73537 -410.3734 -410.3734 24.183961 7.1637412 23.679259 41.708884 -410.3734 0 73600 -410.37341 -410.37341 -0.77789767 -0.54100486 -1.1254825 -0.66720567 -410.37341 0 73700 -410.37341 -410.37341 -0.0075283607 -0.011493896 0.0091249903 -0.020216176 -410.37341 0 73800 -410.37341 -410.37341 -0.0001509666 -0.00040233461 -0.00047250004 0.00042193485 -410.37341 0 73900 -410.37341 -410.37341 -9.7506527e-06 -6.3830751e-05 -9.1259791e-05 0.00012583858 -410.37341 0 74000 -410.37341 -410.37341 -3.3413364e-09 -7.6262884e-08 4.002626e-08 2.6212614e-08 -410.37341 0 74030 -410.37341 -410.37341 4.0681936e-08 5.8559172e-08 3.4138419e-08 2.9348218e-08 -410.37341 0 Loop time of 0.38938 on 1 procs for 493 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 = -410.373402968 -410.373413205 -410.373413205 Force two-norm initial, final = 0.0435198 6.38164e-11 Force max component initial, final = 0.0356742 5.00873e-11 Final line search alpha, max atom move = 1 5.00873e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33747 | 0.33747 | 0.33747 | 0.0 | 86.67 Neigh | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.37 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 3.04 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03811 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 74030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74030 -410.36999 -410.36999 23.118734 8.603118 21.931329 38.821757 -410.36999 0 74100 -410.37 -410.37 0.24874921 0.0063602068 0.27138318 0.46850424 -410.37 0 74200 -410.37 -410.37 0.6194447 -0.14438891 1.4393517 0.56337135 -410.37 0 74300 -410.37 -410.37 0.2023142 0.29918537 0.055046293 0.25271095 -410.37 0 74400 -410.37 -410.37 0.045788628 0.04597947 0.04948569 0.041900724 -410.37 0 74500 -410.37 -410.37 2.3532345e-05 2.8003875e-06 -7.7476444e-05 0.00014527309 -410.37 0 74600 -410.37 -410.37 4.9073762e-06 5.3826408e-06 4.9059134e-06 4.4335742e-06 -410.37 0 74691 -410.37 -410.37 8.8151559e-09 1.2394622e-08 1.4343375e-09 1.2616508e-08 -410.37 0 Loop time of 0.633548 on 1 procs for 661 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 = -410.369993288 -410.370002259 -410.370002259 Force two-norm initial, final = 0.040758 1.72134e-11 Force max component initial, final = 0.0332054 1.07913e-11 Final line search alpha, max atom move = 1 1.07913e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55396 | 0.55396 | 0.55396 | 0.0 | 87.44 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.15 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 2.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.06191 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 74691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74691 -410.36684 -410.36684 21.875485 9.6437817 20.152192 35.830483 -410.36684 0 74700 -410.36684 -410.36684 -6.1582686 -20.622294 -4.0045173 6.1520052 -410.36684 0 74800 -410.36684 -410.36684 -0.21625667 -0.13713739 -0.14137756 -0.37025506 -410.36684 0 74900 -410.36684 -410.36684 -0.042166275 -0.077638498 -0.088032092 0.039171765 -410.36684 0 75000 -410.36684 -410.36684 -0.0017686799 0.001417771 0.00041900535 -0.007142816 -410.36684 0 75100 -410.36684 -410.36684 9.1560699e-06 1.0080853e-05 8.1051409e-06 9.2822164e-06 -410.36684 0 75108 -410.36684 -410.36684 7.1072295e-07 -4.5115226e-06 -3.2048817e-06 9.8485732e-06 -410.36684 0 Loop time of 0.487879 on 1 procs for 417 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 = -410.366836598 -410.366844338 -410.366844338 Force two-norm initial, final = 0.0379 9.85471e-09 Force max component initial, final = 0.0306474 8.42395e-09 Final line search alpha, max atom move = 1 8.42395e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42236 | 0.42236 | 0.42236 | 0.0 | 86.57 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.15 Comm | 0.009798 | 0.009798 | 0.009798 | 0.0 | 2.01 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.08 Other | | 0.05453 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 75108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75108 -410.36394 -410.36394 20.451386 10.275096 18.341354 32.737708 -410.36394 0 75200 -410.36395 -410.36395 -0.0070871523 -0.071041451 0.052016721 -0.0022367261 -410.36395 0 75300 -410.36395 -410.36395 -0.00040094534 -0.00032280396 -0.00045721516 -0.0004228169 -410.36395 0 75400 -410.36395 -410.36395 -3.2510016e-05 -2.960607e-05 1.1663323e-05 -7.9587302e-05 -410.36395 0 75500 -410.36395 -410.36395 6.8910447e-08 5.320675e-07 7.1658609e-07 -1.0419223e-06 -410.36395 0 75581 -410.36395 -410.36395 1.5219743e-09 -1.2972855e-09 2.8176793e-09 3.0455291e-09 -410.36395 0 Loop time of 0.414595 on 1 procs for 473 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363943297 -410.363949852 -410.363949852 Force two-norm initial, final = 0.0349219 5.64392e-12 Force max component initial, final = 0.0280025 2.60503e-12 Final line search alpha, max atom move = 1 2.60503e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35872 | 0.35872 | 0.35872 | 0.0 | 86.52 Neigh | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.37 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.64 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.10 Other | | 0.04292 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 75581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75581 -410.36132 -410.36132 18.847336 10.496394 16.498954 29.546662 -410.36132 0 75600 -410.36133 -410.36133 -0.72215257 -2.0178208 -1.9470676 1.7984307 -410.36133 0 75700 -410.36133 -410.36133 -1.2853107 -1.1788795 -0.66920734 -2.0078453 -410.36133 0 75800 -410.36133 -410.36133 -0.12696065 -0.38740566 -0.04192587 0.048449582 -410.36133 0 75900 -410.36133 -410.36133 -0.14670848 -0.10346213 -0.22669129 -0.10997203 -410.36133 0 76000 -410.36133 -410.36133 0.00099620381 0.003815009 0.0032407517 -0.0040671493 -410.36133 0 76100 -410.36133 -410.36133 9.504686e-07 1.2730079e-06 1.37984e-06 1.985579e-07 -410.36133 0 76123 -410.36133 -410.36133 2.3140004e-06 1.2722233e-06 1.529095e-06 4.140683e-06 -410.36133 0 Loop time of 0.403549 on 1 procs for 542 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 = -410.36132362 -410.361329051 -410.361329051 Force two-norm initial, final = 0.0318044 4.43668e-09 Force max component initial, final = 0.0252734 3.54184e-09 Final line search alpha, max atom move = 1 3.54184e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35264 | 0.35264 | 0.35264 | 0.0 | 87.39 Neigh | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.18 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.03759 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 76123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76123 -410.35899 -410.35899 17.06818 10.317187 14.625804 26.26155 -410.35899 0 76200 -410.35899 -410.35899 0.042804234 0.10369221 0.084561095 -0.059840599 -410.35899 0 76300 -410.35899 -410.35899 0.011947618 0.050253739 -0.0016876551 -0.012723231 -410.35899 0 76400 -410.35899 -410.35899 0.0010865725 0.0012304338 0.001175969 0.0008533148 -410.35899 0 76439 -410.35899 -410.35899 -0.00055090348 -0.00038430038 -0.00050949351 -0.00075891656 -410.35899 0 Loop time of 0.258323 on 1 procs for 316 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 = -410.358987488 -410.358991869 -410.358991869 Force two-norm initial, final = 0.0285337 1.02313e-06 Force max component initial, final = 0.0224637 6.49167e-07 Final line search alpha, max atom move = 1 6.49167e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22357 | 0.22357 | 0.22357 | 0.0 | 86.55 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.27 Comm | 0.0079176 | 0.0079176 | 0.0079176 | 0.0 | 3.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.11 Other | | 0.02577 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 76439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76439 -410.35694 -410.35694 15.123361 9.7581367 12.722945 22.889001 -410.35694 0 76500 -410.35695 -410.35695 -0.29422351 -0.080576732 -0.52507676 -0.27701704 -410.35695 0 76600 -410.35695 -410.35695 -0.0022590395 0.0039978178 0.0043141582 -0.015089095 -410.35695 0 76700 -410.35695 -410.35695 -0.00021998489 -0.00043563985 -0.00076408452 0.00053976971 -410.35695 0 76800 -410.35695 -410.35695 2.9201285e-06 -1.1877351e-05 -9.4887047e-06 3.0126442e-05 -410.35695 0 76855 -410.35695 -410.35695 -2.5974721e-07 -1.6556214e-07 -1.4418216e-07 -4.6949733e-07 -410.35695 0 Loop time of 0.319007 on 1 procs for 416 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 = -410.356944323 -410.356947743 -410.356947743 Force two-norm initial, final = 0.0251048 4.97202e-10 Force max component initial, final = 0.0195791 4.01607e-10 Final line search alpha, max atom move = 1 4.01607e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27771 | 0.27771 | 0.27771 | 0.0 | 87.06 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.28 Comm | 0.0096431 | 0.0096431 | 0.0096431 | 0.0 | 3.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03028 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 76855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76855 -410.3552 -410.3552 13.033587 8.8574306 10.794195 19.449136 -410.3552 0 76900 -410.35521 -410.35521 0.6188221 0.53284113 1.1370303 0.18659485 -410.35521 0 77000 -410.35521 -410.35521 0.0012327101 -0.0063946221 0.0049400641 0.0051526883 -410.35521 0 77100 -410.35521 -410.35521 0.0023181794 0.0030268036 0.0019147031 0.0020130314 -410.35521 0 77200 -410.35521 -410.35521 5.77744e-07 1.9193761e-06 1.1987604e-07 -3.060201e-07 -410.35521 0 77300 -410.35521 -410.35521 -3.0953983e-09 -4.891327e-09 -6.4320967e-09 2.0372289e-09 -410.35521 0 77358 -410.35521 -410.35521 -2.4432327e-09 -2.1250426e-09 -2.6515681e-10 -4.9394987e-09 -410.35521 0 Loop time of 0.767834 on 1 procs for 503 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 = -410.355202863 -410.355205429 -410.355205429 Force two-norm initial, final = 0.0215325 9.18082e-12 Force max component initial, final = 0.0166369 4.22528e-12 Final line search alpha, max atom move = 1 4.22528e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69884 | 0.69884 | 0.69884 | 0.0 | 91.01 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.14 Comm | 0.01318 | 0.01318 | 0.01318 | 0.0 | 1.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.05412 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15718 ave 15718 max 15718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15718 Ave neighs/atom = 135.5 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 : 77358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77358 -410.35377 -410.35377 10.815455 7.6543155 8.8409888 15.951061 -410.35377 0 77400 -410.35377 -410.35377 0.27940597 -0.34498627 0.79858577 0.3846184 -410.35377 0 77500 -410.35377 -410.35377 0.11272858 0.067908933 0.20764783 0.062628964 -410.35377 0 77600 -410.35377 -410.35377 0.11940303 0.19258575 0.080512289 0.085111066 -410.35377 0 77612 -410.35377 -410.35377 0.086855487 0.10557506 0.07171068 0.083280727 -410.35377 0 Loop time of 0.47779 on 1 procs for 254 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 = -410.35377097 -410.353772798 -410.353772798 Force two-norm initial, final = 0.0178293 0.000169154 Force max component initial, final = 0.0136447 9.03107e-05 Final line search alpha, max atom move = 1 9.03107e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38204 | 0.38204 | 0.38204 | 0.0 | 79.96 Neigh | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.23 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 8.16 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.06 Other | | 0.05526 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15718 ave 15718 max 15718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15718 Ave neighs/atom = 135.5 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 : 77612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77612 -410.35266 -410.35266 8.5758661 6.3003062 6.9391482 12.488144 -410.35266 0 77700 -410.35266 -410.35266 -0.0010494238 -0.013074711 0.016800911 -0.0068744716 -410.35266 0 77749 -410.35266 -410.35266 0.0011502666 0.0011431818 -0.024143779 0.026451397 -410.35266 0 Loop time of 0.267065 on 1 procs for 137 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 = -410.352655415 -410.352656642 -410.352656642 Force two-norm initial, final = 0.0141155 3.14561e-05 Force max component initial, final = 0.0106826 2.26271e-05 Final line search alpha, max atom move = 1 2.26271e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21749 | 0.21749 | 0.21749 | 0.0 | 81.44 Neigh | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.78 Comm | 0.0042994 | 0.0042994 | 0.0042994 | 0.0 | 1.61 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.06 Other | | 0.043 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15718 ave 15718 max 15718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15718 Ave neighs/atom = 135.5 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 : 77749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77749 -410.35186 -410.35186 6.0771191 4.5308155 4.8536121 8.8469296 -410.35186 0 77800 -410.35186 -410.35186 -0.0098088479 -0.017189416 0.011139604 -0.023376732 -410.35186 0 77900 -410.35186 -410.35186 0.00092906546 0.0041469612 0.00015189251 -0.0015116573 -410.35186 0 78000 -410.35186 -410.35186 9.4602795e-06 2.9881246e-05 2.4111813e-05 -2.561222e-05 -410.35186 0 78100 -410.35186 -410.35186 4.4736156e-07 1.7362956e-07 3.6427156e-08 1.132028e-06 -410.35186 0 78159 -410.35186 -410.35186 -9.0037992e-08 5.2420311e-07 5.8794206e-08 -8.5311129e-07 -410.35186 0 Loop time of 0.558126 on 1 procs for 410 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 = -410.351861669 -410.351862435 -410.351862435 Force two-norm initial, final = 0.0101482 8.61936e-10 Force max component initial, final = 0.00756789 7.29774e-10 Final line search alpha, max atom move = 1 7.29774e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50105 | 0.50105 | 0.50105 | 0.0 | 89.77 Neigh | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.19 Comm | 0.0097682 | 0.0097682 | 0.0097682 | 0.0 | 1.75 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.08 Other | | 0.04576 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 78159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78159 -410.35139 -410.35139 3.6005583 2.7155236 2.8765827 5.2095688 -410.35139 0 78200 -410.35139 -410.35139 0.023636995 -0.065442503 0.044401505 0.091951983 -410.35139 0 78300 -410.35139 -410.35139 -0.0020840007 -0.002225801 -0.0018182995 -0.0022079017 -410.35139 0 78400 -410.35139 -410.35139 3.2288227e-05 -8.6661218e-05 -6.3675669e-05 0.00024720157 -410.35139 0 78500 -410.35139 -410.35139 -7.8769097e-08 1.2728967e-06 -4.2684314e-07 -1.0823608e-06 -410.35139 0 78600 -410.35139 -410.35139 -4.7645312e-08 -7.2314599e-08 -1.6885125e-08 -5.3736212e-08 -410.35139 0 78614 -410.35139 -410.35139 -1.8182189e-08 -9.3534272e-09 -3.3758092e-08 -1.1435047e-08 -410.35139 0 Loop time of 0.375907 on 1 procs for 455 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 = -410.351393732 -410.351394194 -410.351394194 Force two-norm initial, final = 0.00628619 3.24675e-11 Force max component initial, final = 0.00445642 2.88778e-11 Final line search alpha, max atom move = 1 2.88778e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010188 | 0.010188 | 0.010188 | 0.0 | 2.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.11 Other | | 0.03292 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 78614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78614 -410.35125 -410.35125 1.0879886 0.81158994 0.86882534 1.5835506 -410.35125 0 78700 -410.35125 -410.35125 -0.2796759 -0.25945073 -0.21086168 -0.36871529 -410.35125 0 78800 -410.35125 -410.35125 0.00014348811 -4.5389024e-05 -0.011435928 0.011911782 -410.35125 0 78900 -410.35125 -410.35125 7.8051696e-05 0.0001243633 8.0451545e-05 2.9340239e-05 -410.35125 0 79000 -410.35125 -410.35125 -7.1768994e-06 -2.2148948e-06 -1.2659312e-05 -6.6564917e-06 -410.35125 0 79013 -410.35125 -410.35125 -1.845276e-08 3.4807827e-07 -5.0712034e-07 1.036838e-07 -410.35125 0 Loop time of 0.568201 on 1 procs for 399 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 = -410.351254016 -410.351254328 -410.351254328 Force two-norm initial, final = 0.00291775 8.26622e-10 Force max component initial, final = 0.00135462 4.33807e-10 Final line search alpha, max atom move = 1 4.33807e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43281 | 0.43281 | 0.43281 | 0.0 | 76.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 1.91 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.08 Other | | 0.124 | | | 21.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 79013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79013 -410.35144 -410.35144 -1.435469 -1.1207737 -1.1403307 -2.0453026 -410.35144 0 79100 -410.35144 -410.35144 0.19299547 -0.093067093 0.31796567 0.35408783 -410.35144 0 79200 -410.35144 -410.35144 0.1666271 0.09228212 0.34115717 0.066442019 -410.35144 0 79300 -410.35144 -410.35144 0.047127423 -0.00121145 0.076280984 0.066312737 -410.35144 0 79400 -410.35144 -410.35144 0.00028771941 0.00066902762 -0.00062121548 0.0008153461 -410.35144 0 79500 -410.35144 -410.35144 3.5765759e-08 -4.6324523e-07 6.3487813e-07 -6.433562e-08 -410.35144 0 79538 -410.35144 -410.35144 8.0629077e-09 2.6699778e-08 2.9516392e-10 -2.806219e-09 -410.35144 0 Loop time of 0.638431 on 1 procs for 525 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 = -410.351443238 -410.351443561 -410.351443561 Force two-norm initial, final = 0.00328089 2.5002e-11 Force max component initial, final = 0.00174962 2.28398e-11 Final line search alpha, max atom move = 1 2.28398e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55281 | 0.55281 | 0.55281 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 4.56 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.05585 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 79538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79538 -410.35196 -410.35196 -3.9432674 -3.0194552 -3.14566 -5.6646869 -410.35196 0 79600 -410.35196 -410.35196 0.027230173 0.10465941 0.04105196 -0.06402085 -410.35196 0 79700 -410.35196 -410.35196 0.0016280113 -0.015309348 0.010883384 0.0093099985 -410.35196 0 79800 -410.35196 -410.35196 1.0108188e-05 -7.0653697e-05 -1.6552585e-07 0.00010114379 -410.35196 0 79810 -410.35196 -410.35196 -0.00036228994 0.00035846699 -0.00023163798 -0.0012136988 -410.35196 0 Loop time of 0.353884 on 1 procs for 272 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 = -410.351960414 -410.351960908 -410.351960908 Force two-norm initial, final = 0.00679393 1.13787e-06 Force max component initial, final = 0.00484575 1.03823e-06 Final line search alpha, max atom move = 1 1.03823e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31079 | 0.31079 | 0.31079 | 0.0 | 87.82 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.30 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 5.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.08 Other | | 0.02208 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 79810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79810 -410.3528 -410.3528 -6.4094857 -4.8225451 -5.1422476 -9.2636644 -410.3528 0 79900 -410.3528 -410.3528 0.010996039 0.01231297 0.0081850552 0.012490091 -410.3528 0 80000 -410.3528 -410.3528 0.025550415 0.015698278 0.031892679 0.029060288 -410.3528 0 80100 -410.3528 -410.3528 0.00033624967 0.0012718744 -0.0012712745 0.0010081491 -410.3528 0 80200 -410.3528 -410.3528 5.4184583e-06 6.8404205e-05 -2.0523683e-05 -3.1625147e-05 -410.3528 0 80300 -410.3528 -410.3528 1.2041813e-08 2.5328419e-08 2.7930398e-09 8.0039804e-09 -410.3528 0 80374 -410.3528 -410.3528 9.0816277e-10 -1.0601603e-08 7.9028039e-09 5.4232871e-09 -410.3528 0 Loop time of 0.690781 on 1 procs for 564 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 = -410.352802883 -410.352803705 -410.352803705 Force two-norm initial, final = 0.0106555 1.2322e-11 Force max component initial, final = 0.0079244 9.06889e-12 Final line search alpha, max atom move = 1 9.06889e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61469 | 0.61469 | 0.61469 | 0.0 | 88.99 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 2.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.06007 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 80374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80374 -410.35397 -410.35397 -8.8075919 -6.4714406 -7.1244623 -12.826873 -410.35397 0 80400 -410.35397 -410.35397 -0.5225359 -0.46750618 -0.6859497 -0.41415182 -410.35397 0 80500 -410.35397 -410.35397 0.00075393203 0.0055465839 0.0010287915 -0.0043135793 -410.35397 0 80600 -410.35397 -410.35397 0.00026070666 -0.00063485623 0.0013648117 5.216452e-05 -410.35397 0 80700 -410.35397 -410.35397 6.0476694e-05 6.2419118e-05 7.8368994e-05 4.0641972e-05 -410.35397 0 80800 -410.35397 -410.35397 -9.7465452e-09 3.959001e-09 -5.2959783e-09 -2.7902658e-08 -410.35397 0 80835 -410.35397 -410.35397 -1.0181414e-08 -6.0903645e-09 -1.0676489e-08 -1.377739e-08 -410.35397 0 Loop time of 0.410615 on 1 procs for 461 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 = -410.3539664 -410.3539677 -410.3539677 Force two-norm initial, final = 0.0145167 2.03161e-11 Force max component initial, final = 0.0109724 1.17855e-11 Final line search alpha, max atom move = 1 1.17855e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35349 | 0.35349 | 0.35349 | 0.0 | 86.09 Neigh | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 0.52 Comm | 0.012603 | 0.012603 | 0.012603 | 0.0 | 3.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.0418 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 80835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80835 -410.35545 -410.35545 -11.114666 -7.9086848 -9.0884122 -16.346902 -410.35545 0 80900 -410.35545 -410.35545 0.76812726 1.800287 -0.49954199 1.0036368 -410.35545 0 81000 -410.35545 -410.35545 0.028857807 0.07045053 0.028298904 -0.012176013 -410.35545 0 81100 -410.35545 -410.35545 0.049573813 0.038645707 0.12101701 -0.010941284 -410.35545 0 81200 -410.35545 -410.35545 8.4667199e-05 0.00071417186 0.00052989514 -0.0009900654 -410.35545 0 81300 -410.35545 -410.35545 -2.3848594e-09 -7.9185991e-08 5.7703879e-08 1.4327534e-08 -410.35545 0 81373 -410.35545 -410.35545 4.1238671e-09 7.2024416e-09 -1.4659576e-10 5.3157553e-09 -410.35545 0 Loop time of 0.716615 on 1 procs for 538 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355445274 -410.355447193 -410.355447193 Force two-norm initial, final = 0.0182998 8.56253e-12 Force max component initial, final = 0.0139834 6.16107e-12 Final line search alpha, max atom move = 1 6.16107e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64962 | 0.64962 | 0.64962 | 0.0 | 90.65 Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.31 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 1.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.08 Other | | 0.05027 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 81373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81373 -410.35723 -410.35723 -13.308379 -9.0829673 -11.029754 -19.812415 -410.35723 0 81400 -410.35724 -410.35724 -0.35403893 4.0256442 -2.7641646 -2.3235964 -410.35724 0 81500 -410.35724 -410.35724 0.019821952 -0.10324458 0.039023239 0.1236872 -410.35724 0 81600 -410.35724 -410.35724 1.8863756e-05 0.0010280466 -9.0687626e-05 -0.00088076775 -410.35724 0 81700 -410.35724 -410.35724 1.2338853e-06 8.5755183e-05 -9.6564177e-06 -7.239711e-05 -410.35724 0 81728 -410.35724 -410.35724 5.6821031e-05 5.671984e-05 5.659509e-05 5.7148164e-05 -410.35724 0 Loop time of 0.676267 on 1 procs for 355 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 = -410.357232546 -410.357235213 -410.357235213 Force two-norm initial, final = 0.0219665 8.42744e-08 Force max component initial, final = 0.0169478 4.8885e-08 Final line search alpha, max atom move = 1 4.8885e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55732 | 0.55732 | 0.55732 | 0.0 | 82.41 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 2.60 Comm | 0.010164 | 0.010164 | 0.010164 | 0.0 | 1.50 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.06 Other | | 0.09064 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 81728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81728 -410.35932 -410.35932 -15.369195 -9.9485978 -12.944908 -23.21408 -410.35932 0 81800 -410.35932 -410.35932 -0.73751629 -0.3944519 -0.79678089 -1.0213161 -410.35932 0 81900 -410.35932 -410.35932 0.12231517 -0.1323965 0.64871656 -0.14937454 -410.35932 0 82000 -410.35932 -410.35932 0.057103475 0.056856389 -0.10763539 0.22208942 -410.35932 0 82100 -410.35932 -410.35932 0.0084309309 0.017554016 0.0038453715 0.0038934053 -410.35932 0 82200 -410.35932 -410.35932 -1.8584541e-06 1.4964245e-05 -3.0904473e-06 -1.744916e-05 -410.35932 0 82300 -410.35932 -410.35932 1.309738e-06 1.7460693e-06 1.8379288e-06 3.4521599e-07 -410.35932 0 82400 -410.35932 -410.35932 -5.1663418e-09 -4.2964565e-09 -1.7825956e-08 6.6233868e-09 -410.35932 0 82424 -410.35932 -410.35932 -9.2822712e-09 -1.034901e-08 -2.9638433e-09 -1.453396e-08 -410.35932 0 Loop time of 1.21776 on 1 procs for 696 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 = -410.359320193 -410.359323726 -410.359323726 Force two-norm initial, final = 0.0254952 1.73365e-11 Force max component initial, final = 0.0198574 1.24323e-11 Final line search alpha, max atom move = 1 1.24323e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 90.82 Neigh | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.26 Comm | 0.034292 | 0.034292 | 0.034292 | 0.0 | 2.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.07341 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 82424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82424 -410.3617 -410.3617 -17.27677 -10.462535 -14.831201 -26.536574 -410.3617 0 82500 -410.3617 -410.3617 0.86686805 1.1683535 0.60613343 0.82611726 -410.3617 0 82600 -410.3617 -410.3617 0.0002693593 0.004460822 0.00024896665 -0.0039017107 -410.3617 0 82700 -410.3617 -410.3617 -0.00077384407 -0.00090981053 -0.00069213055 -0.00071959114 -410.3617 0 82800 -410.3617 -410.3617 7.3197328e-08 -4.808335e-07 -1.6965043e-06 2.3969298e-06 -410.3617 0 82874 -410.3617 -410.3617 3.2011084e-10 2.0554223e-09 4.9038135e-10 -1.5854712e-09 -410.3617 0 Loop time of 0.691891 on 1 procs for 450 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361699339 -410.36170384 -410.36170384 Force two-norm initial, final = 0.0288683 4.49078e-12 Force max component initial, final = 0.0226992 1.75818e-12 Final line search alpha, max atom move = 1 1.75818e-12 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59829 | 0.59829 | 0.59829 | 0.0 | 86.47 Neigh | 0.018247 | 0.018247 | 0.018247 | 0.0 | 2.64 Comm | 0.040609 | 0.040609 | 0.040609 | 0.0 | 5.87 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.03422 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 82874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82874 -410.36436 -410.36436 -19.014258 -10.59065 -16.686355 -29.76577 -410.36436 0 82900 -410.36437 -410.36437 -0.50631047 -0.63613834 -0.67999854 -0.20279452 -410.36437 0 83000 -410.36437 -410.36437 -0.22467535 0.024841285 -0.11984171 -0.57902562 -410.36437 0 83100 -410.36437 -410.36437 -0.0072199584 0.0091445104 -0.040600835 0.0097964495 -410.36437 0 83200 -410.36437 -410.36437 -0.00035722594 -0.0016650158 -0.00092336107 0.0015166991 -410.36437 0 83244 -410.36437 -410.36437 -0.0010148328 -0.00060867288 -0.0011664341 -0.0012693915 -410.36437 0 Loop time of 0.632718 on 1 procs for 370 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 = -410.364360444 -410.364365997 -410.364365997 Force two-norm initial, final = 0.0320775 1.7054e-06 Force max component initial, final = 0.0254611 1.08581e-06 Final line search alpha, max atom move = 1 1.08581e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54329 | 0.54329 | 0.54329 | 0.0 | 85.87 Neigh | 0.0025549 | 0.0025549 | 0.0025549 | 0.0 | 0.40 Comm | 0.0099359 | 0.0099359 | 0.0099359 | 0.0 | 1.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.06 Other | | 0.07646 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 83244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83244 -410.36729 -410.36729 -20.574371 -10.314894 -18.510234 -32.897987 -410.36729 0 83300 -410.3673 -410.3673 0.51745632 1.8874279 -0.73758211 0.40252319 -410.3673 0 83400 -410.3673 -410.3673 0.14296643 0.11525235 0.28014064 0.033506288 -410.3673 0 83500 -410.3673 -410.3673 0.11963112 0.35628098 -0.1518962 0.15450859 -410.3673 0 83600 -410.3673 -410.3673 0.0068716507 0.22377657 -0.23287122 0.029709609 -410.3673 0 83635 -410.3673 -410.3673 -0.0021353692 -0.0017581488 -0.0018182264 -0.0028297323 -410.3673 0 Loop time of 0.666622 on 1 procs for 391 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 = -410.367293494 -410.367300171 -410.367300171 Force two-norm initial, final = 0.0351318 4.03313e-06 Force max component initial, final = 0.0281399 2.42046e-06 Final line search alpha, max atom move = 1 2.42046e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59646 | 0.59646 | 0.59646 | 0.0 | 89.48 Neigh | 0.0026414 | 0.0026414 | 0.0026414 | 0.0 | 0.40 Comm | 0.010213 | 0.010213 | 0.010213 | 0.0 | 1.53 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.06 Other | | 0.05684 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 83635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83635 -410.37049 -410.37049 -21.95215 -9.6270784 -20.300565 -35.928806 -410.37049 0 83700 -410.3705 -410.3705 -0.56385287 -0.72318141 -0.57313937 -0.39523781 -410.3705 0 83800 -410.3705 -410.3705 -0.029514144 0.054940242 0.038779537 -0.18226221 -410.3705 0 83900 -410.3705 -410.3705 -0.0076489999 -0.0055967681 0.010237937 -0.027588169 -410.3705 0 84000 -410.3705 -410.3705 -0.00014226067 -0.0004589047 -0.00029152564 0.00032364834 -410.3705 0 84100 -410.3705 -410.3705 6.9031843e-08 -3.5468661e-06 -3.1173887e-06 6.8713503e-06 -410.3705 0 84149 -410.3705 -410.3705 7.108892e-09 -9.8650228e-08 -3.6046007e-08 1.5602291e-07 -410.3705 0 Loop time of 0.423156 on 1 procs for 514 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 = -410.370488187 -410.370496044 -410.370496044 Force two-norm initial, final = 0.0380451 1.61852e-10 Force max component initial, final = 0.0307319 1.33455e-10 Final line search alpha, max atom move = 1 1.33455e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37286 | 0.37286 | 0.37286 | 0.0 | 88.11 Neigh | 0.0018654 | 0.0018654 | 0.0018654 | 0.0 | 0.44 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 2.78 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.10 Other | | 0.03615 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 84149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84149 -410.37393 -410.37393 -23.144168 -8.5261137 -22.055461 -38.850928 -410.37393 0 84200 -410.37394 -410.37394 0.088485415 0.31450141 0.36274307 -0.41178824 -410.37394 0 84300 -410.37394 -410.37394 0.090826038 0.035179312 0.13515179 0.10214701 -410.37394 0 84400 -410.37394 -410.37394 0.00014174525 0.00030627574 9.7450321e-05 2.1509678e-05 -410.37394 0 84500 -410.37394 -410.37394 3.7894082e-07 5.3747375e-07 3.0383815e-07 2.9551055e-07 -410.37394 0 84593 -410.37394 -410.37394 -1.340826e-08 -1.2119467e-08 -1.5789237e-08 -1.2316075e-08 -410.37394 0 Loop time of 0.53672 on 1 procs for 444 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 = -410.373934073 -410.373943155 -410.373943155 Force two-norm initial, final = 0.0408331 2.43693e-11 Force max component initial, final = 0.0332308 1.3505e-11 Final line search alpha, max atom move = 1 1.3505e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4863 | 0.4863 | 0.4863 | 0.0 | 90.61 Neigh | 0.0026751 | 0.0026751 | 0.0026751 | 0.0 | 0.50 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 2.10 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.08 Other | | 0.03593 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 84593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84593 -410.37762 -410.37762 -24.159672 -7.0291497 -23.779975 -41.669893 -410.37762 0 84600 -410.37763 -410.37763 0.54419316 -0.78829173 -0.8715022 3.2923734 -410.37763 0 84700 -410.37763 -410.37763 0.094517233 -1.014892 -0.071904443 1.3703482 -410.37763 0 84800 -410.37763 -410.37763 -0.56505572 -0.48936003 -0.20567906 -1.0001281 -410.37763 0 84900 -410.37763 -410.37763 0.06595909 0.16451537 0.1297476 -0.096385701 -410.37763 0 85000 -410.37763 -410.37763 0.00041404979 -0.0012023545 -0.0006505953 0.0030950991 -410.37763 0 85100 -410.37763 -410.37763 3.427759e-06 2.4446023e-05 2.4722695e-05 -3.8885442e-05 -410.37763 0 85200 -410.37763 -410.37763 2.6996475e-07 4.8069808e-07 1.3754111e-07 1.9165505e-07 -410.37763 0 85227 -410.37763 -410.37763 -9.5913362e-07 -5.0111042e-07 -1.3146478e-06 -1.0616426e-06 -410.37763 0 Loop time of 0.603086 on 1 procs for 634 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 = -410.37762067 -410.377631008 -410.377631008 Force two-norm initial, final = 0.0435294 1.54072e-09 Force max component initial, final = 0.0356413 1.12443e-09 Final line search alpha, max atom move = 1 1.12443e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50532 | 0.50532 | 0.50532 | 0.0 | 83.79 Neigh | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.38 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 2.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.07813 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 85227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85227 -410.38154 -410.38154 -25.00261 -5.1548746 -25.473515 -44.379439 -410.38154 0 85300 -410.38155 -410.38155 1.5458284 3.3996971 1.1264989 0.11128907 -410.38155 0 85400 -410.38155 -410.38155 -0.1423152 -0.34605984 -0.23435691 0.15347115 -410.38155 0 85500 -410.38155 -410.38155 0.10515965 -0.12700896 0.25794464 0.18454326 -410.38155 0 85600 -410.38155 -410.38155 0.00070692861 0.0019122911 0.00094652943 -0.00073803467 -410.38155 0 85700 -410.38155 -410.38155 -3.2792773e-07 -7.5511205e-07 -6.0049919e-07 3.7182806e-07 -410.38155 0 85800 -410.38155 -410.38155 8.6840259e-09 6.4253957e-08 -6.196379e-09 -3.20055e-08 -410.38155 0 85900 -410.38155 -410.38155 -4.8539802e-08 -6.9066418e-08 -5.8040947e-08 -1.851204e-08 -410.38155 0 85914 -410.38155 -410.38155 -2.7986644e-08 -1.6284009e-08 -2.4427584e-08 -4.3248339e-08 -410.38155 0 Loop time of 0.613253 on 1 procs for 687 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 = -410.381537524 -410.381549139 -410.381549139 Force two-norm initial, final = 0.046156 4.48844e-11 Force max component initial, final = 0.0379582 3.69907e-11 Final line search alpha, max atom move = 1 3.69907e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5312 | 0.5312 | 0.5312 | 0.0 | 86.62 Neigh | 0.0038731 | 0.0038731 | 0.0038731 | 0.0 | 0.63 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.05934 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 85914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85914 -410.38567 -410.38567 -25.676709 -2.9255163 -27.137677 -46.966935 -410.38567 0 86000 -410.38569 -410.38569 0.56922767 0.70310254 0.52508298 0.47949748 -410.38569 0 86100 -410.38569 -410.38569 -0.48231989 -0.36760822 -0.47368274 -0.60566872 -410.38569 0 86200 -410.38569 -410.38569 -0.0095993232 -0.094967359 0.048313674 0.017855716 -410.38569 0 86300 -410.38569 -410.38569 0.016071017 0.026337405 0.0015304188 0.020345226 -410.38569 0 86400 -410.38569 -410.38569 1.1273187e-06 9.1528294e-07 1.448645e-06 1.0180283e-06 -410.38569 0 86500 -410.38569 -410.38569 -7.5067897e-08 -4.7155489e-08 -1.6062339e-07 -1.7424815e-08 -410.38569 0 86528 -410.38569 -410.38569 -1.7564382e-09 -5.091408e-09 -1.5831451e-09 1.4052385e-09 -410.38569 0 Loop time of 0.699718 on 1 procs for 614 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 = -410.385674218 -410.385687117 -410.385687117 Force two-norm initial, final = 0.0487307 7.49002e-12 Force max component initial, final = 0.0401705 4.35455e-12 Final line search alpha, max atom move = 1 4.35455e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60862 | 0.60862 | 0.60862 | 0.0 | 86.98 Neigh | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.31 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 2.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.07211 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 86528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86528 -410.39002 -410.39002 -26.192445 -0.37577947 -28.774257 -49.4273 -410.39002 0 86600 -410.39003 -410.39003 -0.77924201 -2.7377435 0.33069306 0.06932445 -410.39003 0 86700 -410.39003 -410.39003 -0.35101639 0.27686895 -1.0370418 -0.29287632 -410.39003 0 86800 -410.39003 -410.39003 -0.40917043 0.20580308 -0.62579919 -0.80751518 -410.39003 0 86900 -410.39003 -410.39003 -0.095557276 -0.33402844 -0.15143916 0.19879577 -410.39003 0 87000 -410.39003 -410.39003 -0.0023512532 -0.0054680187 0.00027829934 -0.0018640403 -410.39003 0 87100 -410.39003 -410.39003 -1.0566864e-06 -1.7428691e-06 -1.703125e-06 2.7593502e-07 -410.39003 0 87148 -410.39003 -410.39003 -2.4407226e-07 -1.0901236e-07 -3.8512802e-07 -2.3807641e-07 -410.39003 0 Loop time of 0.501872 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 = -410.390020327 -410.390034508 -410.390034508 Force two-norm initial, final = 0.0512749 4.3744e-10 Force max component initial, final = 0.042274 3.29386e-10 Final line search alpha, max atom move = 1 3.29386e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43316 | 0.43316 | 0.43316 | 0.0 | 86.31 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.57 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.12 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.04939 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 87148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87148 -410.39457 -410.39457 -26.56389 2.4519639 -30.385113 -51.758521 -410.39457 0 87200 -410.39458 -410.39458 -0.12571346 0.047517356 -0.20129092 -0.22336682 -410.39458 0 87300 -410.39458 -410.39458 0.098289319 0.15254228 0.059233302 0.083092373 -410.39458 0 87400 -410.39458 -410.39458 0.00062559039 0.0011097759 -0.0006230444 0.0013900396 -410.39458 0 87500 -410.39458 -410.39458 8.4014591e-07 4.9766345e-06 6.0294569e-07 -3.0591424e-06 -410.39458 0 87600 -410.39458 -410.39458 1.9323441e-07 1.8105878e-07 1.5819862e-07 2.4044581e-07 -410.39458 0 87674 -410.39458 -410.39458 -1.000787e-08 -1.8694803e-08 1.0684415e-08 -2.2013221e-08 -410.39458 0 Loop time of 0.616532 on 1 procs for 526 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 = -410.394565375 -410.394580826 -410.394580826 Force two-norm initial, final = 0.0538078 2.78973e-11 Force max component initial, final = 0.044267 1.88271e-11 Final line search alpha, max atom move = 1 1.88271e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50243 | 0.50243 | 0.50243 | 0.0 | 81.49 Neigh | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.47 Comm | 0.026498 | 0.026498 | 0.026498 | 0.0 | 4.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.08402 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 87674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87674 -410.3993 -410.3993 -26.805908 5.512007 -31.97203 -53.957701 -410.3993 0 87700 -410.39931 -410.39931 5.3994367 8.1324627 3.1559466 4.9099009 -410.39931 0 87800 -410.39932 -410.39932 -0.082180577 0.30301203 0.40738057 -0.95693433 -410.39932 0 87900 -410.39932 -410.39932 0.0080835312 -0.034781158 0.054636044 0.0043957082 -410.39932 0 88000 -410.39932 -410.39932 -0.018568248 -0.13138082 0.050997613 0.024678459 -410.39932 0 88100 -410.39932 -410.39932 5.3727698e-05 -0.0011296549 0.0012474808 4.3357171e-05 -410.39932 0 88200 -410.39932 -410.39932 -1.5234404e-07 -1.6588199e-07 -8.0461919e-08 -2.1068821e-07 -410.39932 0 88287 -410.39932 -410.39932 4.188998e-09 6.280635e-09 6.8923059e-09 -6.0594683e-10 -410.39932 0 Loop time of 0.647341 on 1 procs for 613 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 = -410.399298753 -410.399315453 -410.399315453 Force two-norm initial, final = 0.0563423 1.03999e-11 Force max component initial, final = 0.0461469 5.89451e-12 Final line search alpha, max atom move = 1 5.89451e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53362 | 0.53362 | 0.53362 | 0.0 | 82.43 Neigh | 0.0036962 | 0.0036962 | 0.0036962 | 0.0 | 0.57 Comm | 0.039911 | 0.039911 | 0.039911 | 0.0 | 6.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.11 Other | | 0.06928 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 88287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88287 -410.40421 -410.40421 -26.933517 8.7569171 -33.536586 -56.020883 -410.40421 0 88300 -410.40423 -410.40423 -2.6899037 -20.369878 3.339577 8.9605901 -410.40423 0 88400 -410.40423 -410.40423 0.034964919 0.069061015 0.083375387 -0.047541645 -410.40423 0 88500 -410.40423 -410.40423 0.014352321 0.046513318 -0.021398758 0.017942404 -410.40423 0 88600 -410.40423 -410.40423 0.00037801165 0.00022016367 0.00087414506 3.9726233e-05 -410.40423 0 88700 -410.40423 -410.40423 -1.3031352e-07 8.100699e-07 -1.1450502e-06 -5.5960216e-08 -410.40423 0 88800 -410.40423 -410.40423 5.5456359e-09 5.3738243e-09 4.7241117e-09 6.5389717e-09 -410.40423 0 88805 -410.40423 -410.40423 4.5121224e-10 -1.542763e-09 4.6806385e-09 -1.7842388e-09 -410.40423 0 Loop time of 0.464965 on 1 procs for 518 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 = -410.404209622 -410.404227542 -410.404227542 Force two-norm initial, final = 0.0588836 5.00036e-12 Force max component initial, final = 0.0479105 4.00295e-12 Final line search alpha, max atom move = 1 4.00295e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39453 | 0.39453 | 0.39453 | 0.0 | 84.85 Neigh | 0.0049107 | 0.0049107 | 0.0049107 | 0.0 | 1.06 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.03 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.05074 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 88805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88805 -410.40929 -410.40929 -26.961325 12.138969 -35.080036 -57.942909 -410.40929 0 88900 -410.40931 -410.40931 -0.47848695 -0.071671219 0.1283807 -1.4921703 -410.40931 0 89000 -410.40931 -410.40931 -0.68753116 -0.94884418 -0.026016278 -1.087733 -410.40931 0 89100 -410.40931 -410.40931 -0.36145958 -0.33694277 -0.18607992 -0.56135606 -410.40931 0 89200 -410.40931 -410.40931 0.027479074 0.037429536 -0.029429573 0.07443726 -410.40931 0 89300 -410.40931 -410.40931 0.0024774421 0.0019978142 0.0050053945 0.0004291178 -410.40931 0 89400 -410.40931 -410.40931 -1.762277e-07 4.0648273e-06 1.3096555e-05 -1.7690065e-05 -410.40931 0 89500 -410.40931 -410.40931 -1.4245224e-06 -7.817727e-07 -1.767658e-06 -1.7241365e-06 -410.40931 0 89510 -410.40931 -410.40931 2.6033751e-07 2.6060365e-07 2.6450083e-07 2.5590805e-07 -410.40931 0 Loop time of 0.827234 on 1 procs for 705 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 = -410.409286798 -410.409305898 -410.409305898 Force two-norm initial, final = 0.0614299 4.49425e-10 Force max component initial, final = 0.0495532 2.262e-10 Final line search alpha, max atom move = 1 2.262e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70411 | 0.70411 | 0.70411 | 0.0 | 85.12 Neigh | 0.0055034 | 0.0055034 | 0.0055034 | 0.0 | 0.67 Comm | 0.034343 | 0.034343 | 0.034343 | 0.0 | 4.15 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.08236 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 89510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89510 -410.41452 -410.41452 -26.9032 15.611332 -36.60329 -59.71764 -410.41452 0 89600 -410.41454 -410.41454 0.23085879 1.2154733 -0.59424333 0.071346407 -410.41454 0 89700 -410.41454 -410.41454 0.080404407 0.25283605 0.080059195 -0.091682029 -410.41454 0 89800 -410.41454 -410.41454 0.0096810212 0.010344249 0.00651497 0.012183845 -410.41454 0 89900 -410.41454 -410.41454 3.3525527e-07 -1.2839873e-06 1.0849421e-06 1.2048111e-06 -410.41454 0 89992 -410.41454 -410.41454 -1.7523411e-08 -1.7044605e-08 -9.2045958e-09 -2.6321031e-08 -410.41454 0 Loop time of 0.421645 on 1 procs for 482 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 = -410.41451862 -410.41453885 -410.41453885 Force two-norm initial, final = 0.0639728 2.97959e-11 Force max component initial, final = 0.0510699 2.25096e-11 Final line search alpha, max atom move = 1 2.25096e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36197 | 0.36197 | 0.36197 | 0.0 | 85.85 Neigh | 0.003216 | 0.003216 | 0.003216 | 0.0 | 0.76 Comm | 0.013079 | 0.013079 | 0.013079 | 0.0 | 3.10 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.04279 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 89992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89992 -410.41989 -410.41989 -26.771705 19.129222 -38.106756 -61.33758 -410.41989 0 90000 -410.41991 -410.41991 0.40133813 6.9476744 -5.1087149 -0.63494511 -410.41991 0 90100 -410.41991 -410.41991 -1.2259053 -2.4559652 -1.349501 0.12775027 -410.41991 0 90200 -410.41991 -410.41991 -0.38105233 -0.12949396 -0.45681096 -0.55685208 -410.41991 0 90300 -410.41991 -410.41991 -0.096191093 -0.049894411 0.0010087403 -0.23968761 -410.41991 0 90400 -410.41991 -410.41991 -0.0018976749 0.0048463678 -0.0015033931 -0.0090359994 -410.41991 0 90500 -410.41991 -410.41991 -0.00016467064 -7.2028641e-05 -0.00013654458 -0.0002854387 -410.41991 0 90551 -410.41991 -410.41991 2.8704312e-08 -1.8596233e-07 1.7082287e-07 1.012524e-07 -410.41991 0 Loop time of 0.888579 on 1 procs for 559 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 = -410.419892821 -410.419914119 -410.419914119 Force two-norm initial, final = 0.0664978 8.87348e-10 Force max component initial, final = 0.0524542 1.78832e-10 Final line search alpha, max atom move = 1 1.78832e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77685 | 0.77685 | 0.77685 | 0.0 | 87.43 Neigh | 0.0059047 | 0.0059047 | 0.0059047 | 0.0 | 0.66 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 1.80 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.08 Other | | 0.08905 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 90551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90551 -410.4254 -410.4254 -26.573914 22.655054 -39.589733 -62.787064 -410.4254 0 90600 -410.42542 -410.42542 5.589473 6.7421569 0.91513176 9.1111304 -410.42542 0 90700 -410.42542 -410.42542 0.06921411 0.082477739 0.13755796 -0.012393368 -410.42542 0 90800 -410.42542 -410.42542 0.0042081531 0.0053548528 0.009126743 -0.0018571366 -410.42542 0 90882 -410.42542 -410.42542 0.00032852091 0.00056861116 0.00075696107 -0.0003400095 -410.42542 0 Loop time of 0.57144 on 1 procs for 331 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 = -410.425396397 -410.425418689 -410.425418689 Force two-norm initial, final = 0.0689821 9.57202e-07 Force max component initial, final = 0.0536926 6.47314e-07 Final line search alpha, max atom move = 1 6.47314e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52797 | 0.52797 | 0.52797 | 0.0 | 92.39 Neigh | 0.005008 | 0.005008 | 0.005008 | 0.0 | 0.88 Comm | 0.0090356 | 0.0090356 | 0.0090356 | 0.0 | 1.58 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.06 Other | | 0.029 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 90882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90882 -410.43102 -410.43102 -26.314209 26.155955 -41.050103 -64.048478 -410.43102 0 90900 -410.43104 -410.43104 2.3010738 5.1336104 -2.1984389 3.96805 -410.43104 0 91000 -410.43104 -410.43104 1.1805771 1.6771967 1.1634657 0.70106906 -410.43104 0 91100 -410.43104 -410.43104 0.4753912 1.0806858 -0.31800028 0.66348804 -410.43104 0 91200 -410.43104 -410.43104 0.2937501 0.20064483 0.43762457 0.24298091 -410.43104 0 91300 -410.43104 -410.43104 0.00034839766 -0.00058836823 0.0015611747 7.2386462e-05 -410.43104 0 91400 -410.43104 -410.43104 0.00015879191 0.00021921917 0.00040723915 -0.00015008259 -410.43104 0 91500 -410.43104 -410.43104 1.5002903e-06 1.0735657e-06 1.3893045e-06 2.0380008e-06 -410.43104 0 91562 -410.43104 -410.43104 1.863929e-07 2.2741678e-07 1.7051787e-07 1.6124406e-07 -410.43104 0 Loop time of 0.963517 on 1 procs for 680 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 = -410.431015502 -410.431038696 -410.431038696 Force two-norm initial, final = 0.0713996 2.79833e-10 Force max component initial, final = 0.0547702 1.94463e-10 Final line search alpha, max atom move = 1 1.94463e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88398 | 0.88398 | 0.88398 | 0.0 | 91.74 Neigh | 0.0044363 | 0.0044363 | 0.0044363 | 0.0 | 0.46 Comm | 0.01759 | 0.01759 | 0.01759 | 0.0 | 1.83 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.05665 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 91562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91562 -410.43674 -410.43674 -26.001794 29.594682 -42.489102 -65.110963 -410.43674 0 91600 -410.43676 -410.43676 0.044531075 -6.4061376 8.8610186 -2.3212878 -410.43676 0 91700 -410.43676 -410.43676 0.56921594 0.88646961 0.41578409 0.40539412 -410.43676 0 91800 -410.43676 -410.43676 0.07704491 0.087021756 -0.099649546 0.24376252 -410.43676 0 91900 -410.43676 -410.43676 0.0015422989 -0.048489662 0.037012561 0.016103997 -410.43676 0 92000 -410.43676 -410.43676 -9.4899526e-05 -0.00030178581 -0.00016578584 0.00018287308 -410.43676 0 92059 -410.43676 -410.43676 -1.5132183e-05 -1.4338151e-05 -1.5970369e-05 -1.5088029e-05 -410.43676 0 Loop time of 0.40788 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 = -410.436735325 -410.436759317 -410.436759317 Force two-norm initial, final = 0.073728 2.29501e-08 Force max component initial, final = 0.0556776 1.36565e-08 Final line search alpha, max atom move = 1 1.36565e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 86.01 Neigh | 0.0030341 | 0.0030341 | 0.0030341 | 0.0 | 0.74 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 3.13 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.04066 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 92059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92059 -410.44254 -410.44254 -25.643235 32.939865 -43.903098 -65.96647 -410.44254 0 92100 -410.44256 -410.44256 -0.71372581 1.0202651 -1.9571798 -1.2042627 -410.44256 0 92200 -410.44256 -410.44256 -0.25459576 -0.31002395 0.016518267 -0.47028159 -410.44256 0 92300 -410.44256 -410.44256 -0.31126434 -0.044568439 -0.28527978 -0.6039448 -410.44256 0 92400 -410.44256 -410.44256 -0.064180473 0.039172615 -0.13859284 -0.093121191 -410.44256 0 92437 -410.44256 -410.44256 -0.001987396 -0.023487723 0.014195482 0.003330053 -410.44256 0 Loop time of 0.508706 on 1 procs for 378 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 = -410.442539991 -410.442564666 -410.442564666 Force two-norm initial, final = 0.0759445 2.39351e-05 Force max component initial, final = 0.056408 2.00834e-05 Final line search alpha, max atom move = 1 2.00834e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44242 | 0.44242 | 0.44242 | 0.0 | 86.97 Neigh | 0.0075381 | 0.0075381 | 0.0075381 | 0.0 | 1.48 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 2.14 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04727 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 92437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92437 -410.44841 -410.44841 -25.247468 36.137096 -45.276863 -66.602637 -410.44841 0 92500 -410.44844 -410.44844 0.0030847919 0.19417351 -0.17508236 -0.00983677 -410.44844 0 92600 -410.44844 -410.44844 0.038822804 -0.014908966 0.10233486 0.029042519 -410.44844 0 92700 -410.44844 -410.44844 0.00032038218 0.0025459316 0.00077187583 -0.0023566609 -410.44844 0 92794 -410.44844 -410.44844 -3.9019618e-06 0.0017522356 0.0015160956 -0.003280037 -410.44844 0 Loop time of 0.612934 on 1 procs for 357 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 = -410.448412459 -410.448437687 -410.448437687 Force two-norm initial, final = 0.0780103 3.4608e-06 Force max component initial, final = 0.0569508 2.80474e-06 Final line search alpha, max atom move = 1 2.80474e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52584 | 0.52584 | 0.52584 | 0.0 | 85.79 Neigh | 0.0030549 | 0.0030549 | 0.0030549 | 0.0 | 0.50 Comm | 0.0092936 | 0.0092936 | 0.0092936 | 0.0 | 1.52 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.06 Other | | 0.07432 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 92794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92794 -410.45433 -410.45433 -24.814582 39.230644 -46.64957 -67.024821 -410.45433 0 92800 -410.45435 -410.45435 19.511769 24.125039 29.475619 4.9346507 -410.45435 0 92900 -410.45436 -410.45436 -0.080923915 -0.1658688 -0.0018700039 -0.07503294 -410.45436 0 93000 -410.45436 -410.45436 -0.00014103148 -0.00078026719 -0.00045724607 0.00081441882 -410.45436 0 93100 -410.45436 -410.45436 -2.5011104e-05 -8.9942386e-06 2.8777781e-06 -6.891685e-05 -410.45436 0 93200 -410.45436 -410.45436 -8.3452576e-09 2.5769041e-07 -3.6570467e-07 8.2978484e-08 -410.45436 0 93300 -410.45436 -410.45436 -7.4730276e-09 -2.7250562e-08 2.2665318e-09 2.5649476e-09 -410.45436 0 93307 -410.45436 -410.45436 1.0573726e-09 -1.0138468e-09 1.1826833e-09 3.0032814e-09 -410.45436 0 Loop time of 0.438995 on 1 procs for 513 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 = -410.45433445 -410.454360085 -410.454360085 Force two-norm initial, final = 0.079954 5.49494e-12 Force max component initial, final = 0.0573107 2.56804e-12 Final line search alpha, max atom move = 1 2.56804e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36405 | 0.36405 | 0.36405 | 0.0 | 82.93 Neigh | 0.0037878 | 0.0037878 | 0.0037878 | 0.0 | 0.86 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 2.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.05828 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 93307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93307 -410.46029 -410.46029 -24.356 42.118728 -47.980807 -67.20592 -410.46029 0 93400 -410.46031 -410.46031 -0.057080751 0.57468695 -0.39462769 -0.35130151 -410.46031 0 93500 -410.46031 -410.46031 0.001221714 0.0099011648 -0.008732114 0.0024960911 -410.46031 0 93510 -410.46031 -410.46031 -0.0025754396 -0.029016905 0.025022121 -0.0037315347 -410.46031 0 Loop time of 0.166784 on 1 procs for 203 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460286355 -410.460312248 -410.460312248 Force two-norm initial, final = 0.0817001 3.39174e-05 Force max component initial, final = 0.0574644 2.48095e-05 Final line search alpha, max atom move = 1 2.48095e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1409 | 0.1409 | 0.1409 | 0.0 | 84.48 Neigh | 0.0042832 | 0.0042832 | 0.0042832 | 0.0 | 2.57 Comm | 0.0052686 | 0.0052686 | 0.0052686 | 0.0 | 3.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.12 Other | | 0.0161 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 93510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93510 -410.46625 -410.46625 -23.875742 44.778731 -49.252482 -67.153475 -410.46625 0 93600 -410.46627 -410.46627 0.052371008 -0.24582669 0.24142217 0.16151755 -410.46627 0 93700 -410.46627 -410.46627 -0.004019191 0.0018903856 -0.010752134 -0.0031958248 -410.46627 0 93800 -410.46627 -410.46627 -2.6396079e-05 -0.00034239037 0.00017726484 8.5937296e-05 -410.46627 0 93900 -410.46627 -410.46627 1.3908948e-05 -1.3347112e-05 -1.546963e-05 7.0543586e-05 -410.46627 0 94000 -410.46627 -410.46627 9.1820389e-09 -6.4845919e-09 -5.0213837e-10 3.4532847e-08 -410.46627 0 94059 -410.46627 -410.46627 -7.0687752e-10 -9.5892733e-10 -4.7536534e-10 -6.863399e-10 -410.46627 0 Loop time of 0.513419 on 1 procs for 549 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 = -410.466247209 -410.466273197 -410.466273197 Force two-norm initial, final = 0.0832298 1.55111e-12 Force max component initial, final = 0.0574185 8.19866e-13 Final line search alpha, max atom move = 1 8.19866e-13 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45402 | 0.45402 | 0.45402 | 0.0 | 88.43 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.71 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.0418 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 94059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94059 -410.47219 -410.47219 -23.364338 47.280593 -50.537582 -66.836025 -410.47219 0 94100 -410.47222 -410.47222 0.56749727 -1.3685338 -2.7161797 5.7872053 -410.47222 0 94200 -410.47222 -410.47222 -0.0009115163 0.0031996243 -0.0075116895 0.0015775164 -410.47222 0 94300 -410.47222 -410.47222 -3.4460568e-05 -3.0752842e-05 -2.0496539e-05 -5.2132324e-05 -410.47222 0 94400 -410.47222 -410.47222 6.5261341e-09 -6.7362888e-08 1.7849185e-08 6.9092105e-08 -410.47222 0 94439 -410.47222 -410.47222 1.8977607e-08 1.9071637e-08 1.8118998e-08 1.9742188e-08 -410.47222 0 Loop time of 0.468972 on 1 procs for 380 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 = -410.472194661 -410.472220566 -410.472220566 Force two-norm initial, final = 0.0845798 4.13574e-11 Force max component initial, final = 0.057146 1.68802e-11 Final line search alpha, max atom move = 1 1.68802e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42522 | 0.42522 | 0.42522 | 0.0 | 90.67 Neigh | 0.004292 | 0.004292 | 0.004292 | 0.0 | 0.92 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 2.69 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.07 Other | | 0.02642 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 94439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94439 -410.4781 -410.4781 -22.832096 49.51797 -51.757899 -66.256359 -410.4781 0 94500 -410.47813 -410.47813 -0.27627088 -0.061429958 -0.24026429 -0.5271184 -410.47813 0 94600 -410.47813 -410.47813 -0.40330715 0.074247753 -0.73545384 -0.54871536 -410.47813 0 94700 -410.47813 -410.47813 -0.45946839 -0.15298214 -0.60601341 -0.61940962 -410.47813 0 94800 -410.47813 -410.47813 0.26092701 0.30934869 0.25744671 0.21598563 -410.47813 0 94900 -410.47813 -410.47813 -0.00026899637 0.0001229931 -0.00050584865 -0.00042413357 -410.47813 0 95000 -410.47813 -410.47813 -4.1184744e-06 -9.3347244e-05 2.3351754e-05 5.7640067e-05 -410.47813 0 95100 -410.47813 -410.47813 5.7350861e-08 7.365177e-08 8.8051245e-08 1.0349567e-08 -410.47813 0 95167 -410.47813 -410.47813 1.4639681e-08 6.7660333e-09 1.6907637e-09 3.5462245e-08 -410.47813 0 Loop time of 0.560569 on 1 procs for 728 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 = -410.47810495 -410.478130591 -410.478130591 Force two-norm initial, final = 0.085672 3.23532e-11 Force max component initial, final = 0.0566493 3.03208e-11 Final line search alpha, max atom move = 1 3.03208e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48442 | 0.48442 | 0.48442 | 0.0 | 86.42 Neigh | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 0.65 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.10 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05435 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 95167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95167 -410.48395 -410.48395 -22.278468 51.50535 -52.935289 -65.405465 -410.48395 0 95200 -410.48398 -410.48398 -0.91934525 -3.3116311 -1.339542 1.8931373 -410.48398 0 95300 -410.48398 -410.48398 0.77262363 2.1797162 0.77635609 -0.63820139 -410.48398 0 95400 -410.48398 -410.48398 0.28848519 0.72542894 -0.041545846 0.18157247 -410.48398 0 95500 -410.48398 -410.48398 0.15121043 0.17414133 -0.066395864 0.34588583 -410.48398 0 95600 -410.48398 -410.48398 0.015156737 0.022191263 0.018362018 0.0049169316 -410.48398 0 95700 -410.48398 -410.48398 1.4884846e-07 1.2500701e-07 1.5800438e-07 1.63534e-07 -410.48398 0 95732 -410.48398 -410.48398 -4.1249759e-08 -1.9188693e-08 -6.2550108e-08 -4.2010477e-08 -410.48398 0 Loop time of 0.751242 on 1 procs for 565 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 = -410.483952916 -410.483978109 -410.483978109 Force two-norm initial, final = 0.0865143 7.08665e-11 Force max component initial, final = 0.0559208 5.34802e-11 Final line search alpha, max atom move = 1 5.34802e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64502 | 0.64502 | 0.64502 | 0.0 | 85.86 Neigh | 0.0049441 | 0.0049441 | 0.0049441 | 0.0 | 0.66 Comm | 0.029661 | 0.029661 | 0.029661 | 0.0 | 3.95 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.07095 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 95732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95732 -410.48971 -410.48971 -21.682886 53.283178 -54.062881 -64.268955 -410.48971 0 95800 -410.48974 -410.48974 0.55390219 1.638014 -0.14197533 0.16566792 -410.48974 0 95900 -410.48974 -410.48974 0.76546651 1.4321963 -0.001039695 0.86524289 -410.48974 0 96000 -410.48974 -410.48974 0.27921568 -0.42768601 0.63274813 0.63258493 -410.48974 0 96100 -410.48974 -410.48974 -0.095426162 -0.33123932 -0.23804849 0.28300932 -410.48974 0 96200 -410.48974 -410.48974 0.0015322613 0.0016546492 0.0015675956 0.001374539 -410.48974 0 96300 -410.48974 -410.48974 -4.8714864e-06 1.6466392e-05 -1.7753858e-05 -1.3326993e-05 -410.48974 0 96381 -410.48974 -410.48974 -9.0145753e-09 5.3372742e-08 -1.5897912e-08 -6.4518556e-08 -410.48974 0 Loop time of 0.626187 on 1 procs for 649 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 = -410.48971208 -410.489736634 -410.489736634 Force two-norm initial, final = 0.0871125 7.96429e-11 Force max component initial, final = 0.0549481 5.51624e-11 Final line search alpha, max atom move = 1 5.51624e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54445 | 0.54445 | 0.54445 | 0.0 | 86.95 Neigh | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.40 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 2.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.10 Other | | 0.06335 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 96381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96381 -410.49535 -410.49535 -21.032941 54.873174 -55.135189 -62.836806 -410.49535 0 96400 -410.49538 -410.49538 5.4889471 12.028656 0.40312327 4.0350617 -410.49538 0 96500 -410.49538 -410.49538 0.49825417 0.67038201 0.2472604 0.5771201 -410.49538 0 96600 -410.49538 -410.49538 0.25955295 0.27854171 0.46614829 0.033968854 -410.49538 0 96700 -410.49538 -410.49538 -0.37387345 -0.44425617 -0.28479052 -0.39257366 -410.49538 0 96800 -410.49538 -410.49538 -0.0049951283 0.00091420059 -0.016246246 0.00034666045 -410.49538 0 96900 -410.49538 -410.49538 0.00036113786 0.0010947581 -0.00015895392 0.00014760939 -410.49538 0 97000 -410.49538 -410.49538 -1.0264826e-06 -9.0551776e-07 -2.8267148e-06 6.5278467e-07 -410.49538 0 97100 -410.49538 -410.49538 1.6059576e-07 1.7053167e-07 2.1034395e-07 1.0091166e-07 -410.49538 0 97108 -410.49538 -410.49538 1.5603312e-09 -9.653984e-08 -5.1771782e-09 1.0639801e-07 -410.49538 0 Loop time of 0.723374 on 1 procs for 727 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 = -410.495354799 -410.495378524 -410.495378524 Force two-norm initial, final = 0.0874713 1.23977e-10 Force max component initial, final = 0.0537227 9.09672e-11 Final line search alpha, max atom move = 1 9.09672e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 85.86 Neigh | 0.0034792 | 0.0034792 | 0.0034792 | 0.0 | 0.48 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 4.36 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.06651 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 97108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97108 -410.50085 -410.50085 -20.330046 56.264391 -56.149043 -61.105486 -410.50085 0 97200 -410.50087 -410.50087 0.20477029 1.1579888 -0.30529817 -0.23837975 -410.50087 0 97300 -410.50088 -410.50088 0.26529176 0.43326812 0.21147987 0.15112729 -410.50088 0 97400 -410.50088 -410.50088 0.21375827 0.38005532 0.14483289 0.11638659 -410.50088 0 97500 -410.50088 -410.50088 -0.0031408711 0.010702091 -0.023168583 0.0030438793 -410.50088 0 97600 -410.50088 -410.50088 -1.239536e-06 -1.2187039e-05 -5.0443222e-06 1.3512753e-05 -410.50088 0 97625 -410.50088 -410.50088 6.5288816e-06 9.4929763e-06 2.9199856e-06 7.1736829e-06 -410.50088 0 Loop time of 0.881268 on 1 procs for 517 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500852346 -410.500875058 -410.500875058 Force two-norm initial, final = 0.0875876 1.13319e-08 Force max component initial, final = 0.0522417 8.1154e-09 Final line search alpha, max atom move = 1 8.1154e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76653 | 0.76653 | 0.76653 | 0.0 | 86.98 Neigh | 0.0031688 | 0.0031688 | 0.0031688 | 0.0 | 0.36 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 1.45 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.09822 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 97625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97625 -410.50618 -410.50618 -19.560613 57.482131 -57.098799 -59.06517 -410.50618 0 97700 -410.5062 -410.5062 -0.91641876 0.91859675 -0.99991927 -2.6679338 -410.5062 0 97800 -410.5062 -410.5062 -0.19097182 -0.49693676 -0.25805066 0.18207196 -410.5062 0 97900 -410.5062 -410.5062 -0.22032429 -0.21202335 0.23636055 -0.68531008 -410.5062 0 98000 -410.5062 -410.5062 0.0048307353 -0.15365445 -0.16898725 0.33713391 -410.5062 0 98100 -410.5062 -410.5062 0.00014733415 -0.0011696629 0.0011616799 0.00044998535 -410.5062 0 98131 -410.5062 -410.5062 1.957433e-05 -7.6259391e-05 0.0002231434 -8.816102e-05 -410.5062 0 Loop time of 0.79974 on 1 procs for 506 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 = -410.506175007 -410.506196532 -410.506196532 Force two-norm initial, final = 0.0874723 2.37429e-07 Force max component initial, final = 0.0504965 1.90776e-07 Final line search alpha, max atom move = 1 1.90776e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6679 | 0.6679 | 0.6679 | 0.0 | 83.51 Neigh | 0.0037804 | 0.0037804 | 0.0037804 | 0.0 | 0.47 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 1.56 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.115 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 98131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98131 -410.51129 -410.51129 -18.700263 58.578074 -57.977012 -56.701852 -410.51129 0 98200 -410.51131 -410.51131 -0.58289493 0.051018569 -0.83107745 -0.9686259 -410.51131 0 98300 -410.51131 -410.51131 -0.61808608 -0.42393286 -0.91997778 -0.51034761 -410.51131 0 98400 -410.51131 -410.51131 -0.035737937 -0.073052275 -0.022862894 -0.011298644 -410.51131 0 98500 -410.51131 -410.51131 0.00053189583 -0.015349508 0.029250839 -0.012305643 -410.51131 0 98600 -410.51131 -410.51131 2.8112427e-06 -8.9208604e-05 -8.137185e-06 0.00010577952 -410.51131 0 98700 -410.51131 -410.51131 -1.2548356e-08 5.4594612e-09 -6.3783727e-08 2.0679198e-08 -410.51131 0 98800 -410.51131 -410.51131 3.0411562e-08 3.7405828e-08 1.3979859e-08 3.9848998e-08 -410.51131 0 98867 -410.51131 -410.51131 2.152307e-09 2.0073623e-09 2.0451207e-09 2.404438e-09 -410.51131 0 Loop time of 1.10289 on 1 procs for 736 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 = -410.511292301 -410.511312474 -410.511312474 Force two-norm initial, final = 0.0871494 4.61298e-12 Force max component initial, final = 0.0500793 2.05562e-12 Final line search alpha, max atom move = 1 2.05562e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92355 | 0.92355 | 0.92355 | 0.0 | 83.74 Neigh | 0.018703 | 0.018703 | 0.018703 | 0.0 | 1.70 Comm | 0.065101 | 0.065101 | 0.065101 | 0.0 | 5.90 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.09471 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 98867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98867 -410.51617 -410.51617 -17.745651 59.554374 -58.780715 -54.010613 -410.51617 0 98900 -410.51619 -410.51619 -4.2060388 -1.533782 -9.2977167 -1.7866178 -410.51619 0 99000 -410.51619 -410.51619 0.0014791696 -0.0080528214 0.0070875837 0.0054027466 -410.51619 0 99100 -410.51619 -410.51619 -0.00093985631 0.0023248845 -0.0012864554 -0.003857998 -410.51619 0 99200 -410.51619 -410.51619 0.00014445106 0.00014227478 0.00017608937 0.00011498905 -410.51619 0 99297 -410.51619 -410.51619 -1.7265653e-08 -1.8081213e-08 -1.677543e-08 -1.6940317e-08 -410.51619 0 Loop time of 0.661979 on 1 procs for 430 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 = -410.516173143 -410.516191822 -410.516191822 Force two-norm initial, final = 0.0866302 4.09634e-11 Force max component initial, final = 0.0509132 1.54566e-11 Final line search alpha, max atom move = 1 1.54566e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5751 | 0.5751 | 0.5751 | 0.0 | 86.88 Neigh | 0.0031202 | 0.0031202 | 0.0031202 | 0.0 | 0.47 Comm | 0.038346 | 0.038346 | 0.038346 | 0.0 | 5.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.06 Other | | 0.04493 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 99297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99297 -410.52079 -410.52079 -16.695402 60.407868 -59.505965 -50.98811 -410.52079 0 99300 -410.52079 -410.52079 5.4716988 -9.8469559 30.400808 -4.1387562 -410.52079 0 99400 -410.5208 -410.5208 -0.2032107 0.037973309 -0.004997717 -0.64260769 -410.5208 0 99500 -410.5208 -410.5208 -0.028003661 0.12432567 -0.002461073 -0.20587558 -410.5208 0 99600 -410.5208 -410.5208 -0.0030145201 -0.002119765 -0.030766839 0.023843044 -410.5208 0 99700 -410.5208 -410.5208 -0.00067567129 -0.00020360711 -0.00039283674 -0.00143057 -410.5208 0 99800 -410.5208 -410.5208 -4.4743435e-07 -2.6775719e-07 -7.12616e-07 -3.6192986e-07 -410.5208 0 99886 -410.5208 -410.5208 -6.0600747e-09 -2.7569798e-09 -3.9381379e-09 -1.1485107e-08 -410.5208 0 Loop time of 0.611979 on 1 procs for 589 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 = -410.520785977 -410.520803042 -410.520803042 Force two-norm initial, final = 0.0859265 1.74656e-11 Force max component initial, final = 0.0516421 9.81865e-12 Final line search alpha, max atom move = 1 9.81865e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.534 | 0.534 | 0.534 | 0.0 | 87.26 Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.76 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 4.85 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.09 Other | | 0.04301 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 99886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99886 -410.5251 -410.5251 -15.54821 61.136181 -60.149906 -47.630906 -410.5251 0 99900 -410.52511 -410.52511 -13.125673 -1.5058018 -16.222785 -21.648433 -410.52511 0 100000 -410.52511 -410.52511 0.013101506 -0.17912178 0.37104559 -0.15261929 -410.52511 0 100100 -410.52511 -410.52511 -0.00027174657 0.00074254494 0.00023467518 -0.0017924598 -410.52511 0 100200 -410.52511 -410.52511 -5.5474188e-06 -1.8197776e-06 1.6304532e-07 -1.4985524e-05 -410.52511 0 100285 -410.52511 -410.52511 4.0521868e-07 -6.8830118e-07 7.2378632e-07 1.1801709e-06 -410.52511 0 Loop time of 0.514501 on 1 procs for 399 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 = -410.525098904 -410.525114267 -410.525114267 Force two-norm initial, final = 0.085054 1.39613e-09 Force max component initial, final = 0.0522641 1.00892e-09 Final line search alpha, max atom move = 1 1.00892e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44709 | 0.44709 | 0.44709 | 0.0 | 86.90 Neigh | 0.0021191 | 0.0021191 | 0.0021191 | 0.0 | 0.41 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 4.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.07 Other | | 0.04367 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 100285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100285 -410.52908 -410.52908 -14.302341 61.737825 -60.709221 -43.935626 -410.52908 0 100300 -410.52909 -410.52909 -3.3032172 -9.1254711 0.73081554 -1.5149961 -410.52909 0 100400 -410.52909 -410.52909 -0.14445947 0.0013997137 -0.80637912 0.37160099 -410.52909 0 100500 -410.52909 -410.52909 -0.026569253 -0.032500493 -0.062301798 0.015094531 -410.52909 0 100600 -410.52909 -410.52909 -0.051453902 -0.091710669 -0.020232138 -0.0424189 -410.52909 0 100700 -410.52909 -410.52909 0.00046386291 0.00034454608 0.00057279653 0.00047424613 -410.52909 0 100746 -410.52909 -410.52909 1.8119293e-06 2.0298776e-06 -1.2653996e-06 4.6713098e-06 -410.52909 0 Loop time of 0.766297 on 1 procs for 461 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 = -410.52907983 -410.529093438 -410.529093438 Force two-norm initial, final = 0.0840326 4.92662e-09 Force max component initial, final = 0.0527778 3.99341e-09 Final line search alpha, max atom move = 1 3.99341e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 81.80 Neigh | 0.0021756 | 0.0021756 | 0.0021756 | 0.0 | 0.28 Comm | 0.053129 | 0.053129 | 0.053129 | 0.0 | 6.93 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.07 Other | | 0.08354 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 100746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100746 -410.5327 -410.5327 -12.956616 62.211369 -61.181235 -39.899983 -410.5327 0 100800 -410.53271 -410.53271 0.19734918 0.26971507 0.00087742301 0.32145504 -410.53271 0 100900 -410.53271 -410.53271 -0.17313904 -0.22323289 -0.11625732 -0.1799269 -410.53271 0 101000 -410.53271 -410.53271 -0.00066655064 -0.00049437376 -0.0014128648 -9.2413308e-05 -410.53271 0 101100 -410.53271 -410.53271 -1.403602e-08 3.9932868e-07 -4.6654666e-07 2.5109914e-08 -410.53271 0 101198 -410.53271 -410.53271 5.5591949e-09 6.0568451e-09 6.3069162e-09 4.3138234e-09 -410.53271 0 Loop time of 0.734365 on 1 procs for 452 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 = -410.532696632 -410.532708475 -410.532708475 Force two-norm initial, final = 0.0828876 9.01268e-12 Force max component initial, final = 0.053182 5.39172e-12 Final line search alpha, max atom move = 1 5.39172e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66964 | 0.66964 | 0.66964 | 0.0 | 91.19 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.65 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.06 Other | | 0.03666 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 101198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101198 -410.53592 -410.53592 -11.509792 62.556091 -61.563184 -35.522283 -410.53592 0 101200 -410.53592 -410.53592 -4.0235788 -4.3552828 -7.2406019 -0.47485165 -410.53592 0 101300 -410.53593 -410.53593 0.45415155 0.65127113 0.044108089 0.66707543 -410.53593 0 101400 -410.53593 -410.53593 0.11679111 -0.11426964 0.1277266 0.33691637 -410.53593 0 101500 -410.53593 -410.53593 0.05832314 0.061984203 0.055070488 0.05791473 -410.53593 0 101600 -410.53593 -410.53593 -0.0079734847 0.02749758 -0.02299429 -0.028423744 -410.53593 0 101700 -410.53593 -410.53593 -0.00012756149 -0.0014134376 5.5622815e-05 0.00097513027 -410.53593 0 101800 -410.53593 -410.53593 -3.8290069e-06 -1.3156102e-06 -9.8342307e-06 -3.3717984e-07 -410.53593 0 101900 -410.53593 -410.53593 -7.3354753e-07 -5.6973806e-07 -7.3791641e-07 -8.9298813e-07 -410.53593 0 102000 -410.53593 -410.53593 -8.8232021e-09 -7.8456076e-08 4.6459661e-08 5.5268089e-09 -410.53593 0 102013 -410.53593 -410.53593 9.1104723e-09 2.0489332e-08 1.684464e-08 -1.0002556e-08 -410.53593 0 Loop time of 1.12746 on 1 procs for 815 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 = -410.535917333 -410.535927443 -410.535927443 Force two-norm initial, final = 0.0816498 2.66821e-11 Force max component initial, final = 0.0534761 1.75142e-11 Final line search alpha, max atom move = 1 1.75142e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99643 | 0.99643 | 0.99643 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 1.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1104 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15715 ave 15715 max 15715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15715 Ave neighs/atom = 135.474 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 : 102013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102013 -410.53871 -410.53871 -9.9610784 62.77156 -61.852651 -30.802145 -410.53871 0 102100 -410.53872 -410.53872 0.67537425 0.83486581 1.5293205 -0.33806354 -410.53872 0 102200 -410.53872 -410.53872 0.26826769 0.70393545 -0.24042274 0.34129036 -410.53872 0 102300 -410.53872 -410.53872 0.085983265 0.09434032 -0.0074399016 0.17104938 -410.53872 0 102400 -410.53872 -410.53872 0.039160292 0.030444 -0.022956229 0.1099931 -410.53872 0 102500 -410.53872 -410.53872 7.7381658e-06 -5.0550647e-05 8.5773255e-05 -1.2008111e-05 -410.53872 0 102600 -410.53872 -410.53872 6.7952863e-08 3.7325546e-08 3.2803971e-08 1.3372907e-07 -410.53872 0 102614 -410.53872 -410.53872 7.7525151e-09 2.1575511e-08 4.8403626e-09 -3.1583288e-09 -410.53872 0 Loop time of 0.457591 on 1 procs for 601 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 = -410.538710291 -410.538718753 -410.538718753 Force two-norm initial, final = 0.0803568 2.98757e-11 Force max component initial, final = 0.0536598 1.84425e-11 Final line search alpha, max atom move = 1 1.84425e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40021 | 0.40021 | 0.40021 | 0.0 | 87.46 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.31 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 2.94 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04186 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15715 ave 15715 max 15715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15715 Ave neighs/atom = 135.474 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 : 102614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102614 -410.54104 -410.54104 -8.3101395 62.857742 -62.047431 -25.74073 -410.54104 0 102700 -410.54105 -410.54105 -0.21705603 0.043083659 -0.031709374 -0.66254237 -410.54105 0 102800 -410.54105 -410.54105 0.61016818 0.52015824 0.68904233 0.62130397 -410.54105 0 102900 -410.54105 -410.54105 -0.206029 -0.15925138 -0.18229202 -0.27654361 -410.54105 0 103000 -410.54105 -410.54105 -0.00088862692 -0.010074787 0.0088077523 -0.0013988464 -410.54105 0 103100 -410.54105 -410.54105 -6.9404918e-07 -1.2759812e-06 -5.3125004e-07 -2.7491631e-07 -410.54105 0 103116 -410.54105 -410.54105 -2.0681197e-07 2.7948662e-07 -7.2766386e-07 -1.7225868e-07 -410.54105 0 Loop time of 0.767375 on 1 procs for 502 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 = -410.541044404 -410.541051357 -410.541051357 Force two-norm initial, final = 0.0790539 1.80907e-09 Force max component initial, final = 0.0537331 6.2206e-10 Final line search alpha, max atom move = 1 6.2206e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69944 | 0.69944 | 0.69944 | 0.0 | 91.15 Neigh | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.19 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 1.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.05318 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15715 ave 15715 max 15715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15715 Ave neighs/atom = 135.474 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 : 103116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103116 -410.54289 -410.54289 -6.5573217 62.814795 -62.145627 -20.341134 -410.54289 0 103200 -410.54289 -410.54289 0.39409267 -0.30667191 0.54467928 0.94427065 -410.54289 0 103300 -410.54289 -410.54289 0.11719108 0.062795025 0.12904259 0.15973564 -410.54289 0 103400 -410.54289 -410.54289 0.0012818652 0.0015389145 0.0025734508 -0.00026676988 -410.54289 0 103500 -410.54289 -410.54289 -2.8404964e-05 -3.9561047e-05 1.9009145e-05 -6.4662989e-05 -410.54289 0 103600 -410.54289 -410.54289 5.8614882e-08 -3.7176606e-08 -5.1981653e-10 2.1354107e-07 -410.54289 0 103700 -410.54289 -410.54289 7.4138402e-10 3.6290074e-08 -2.1565916e-08 -1.2500005e-08 -410.54289 0 103752 -410.54289 -410.54289 7.9627532e-09 -3.0136257e-09 1.1811949e-08 1.5089936e-08 -410.54289 0 Loop time of 0.493154 on 1 procs for 636 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 = -410.542889331 -410.542894971 -410.542894971 Force two-norm initial, final = 0.0777938 1.67574e-11 Force max component initial, final = 0.053696 1.28994e-11 Final line search alpha, max atom move = 1 1.28994e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4259 | 0.4259 | 0.4259 | 0.0 | 86.36 Neigh | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.14 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 3.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.12 Other | | 0.05086 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 103752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103752 -410.54422 -410.54422 -4.7039245 62.642974 -62.145826 -14.608921 -410.54422 0 103800 -410.54422 -410.54422 0.17123476 -0.4962532 -0.31182245 1.3217799 -410.54422 0 103900 -410.54422 -410.54422 -0.18922547 -0.20058574 -0.23724724 -0.12984341 -410.54422 0 104000 -410.54422 -410.54422 0.095893304 0.078893905 0.085897771 0.12288823 -410.54422 0 104100 -410.54422 -410.54422 -0.054911228 -0.048589828 -0.050404085 -0.065739769 -410.54422 0 104200 -410.54422 -410.54422 -1.0555573e-07 -1.8872794e-06 1.4922231e-06 7.8389098e-08 -410.54422 0 104271 -410.54422 -410.54422 6.1652465e-08 1.0969616e-07 1.2402829e-07 -4.8767056e-08 -410.54422 0 Loop time of 0.4781 on 1 procs for 519 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 = -410.544215714 -410.544220302 -410.544220302 Force two-norm initial, final = 0.0766371 1.49693e-10 Force max component initial, final = 0.0535489 1.06028e-10 Final line search alpha, max atom move = 1 1.06028e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42277 | 0.42277 | 0.42277 | 0.0 | 88.43 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.45 Comm | 0.012563 | 0.012563 | 0.012563 | 0.0 | 2.63 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04001 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 104271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104271 -410.545 -410.545 -2.7522064 62.342635 -62.047021 -8.552233 -410.545 0 104300 -410.545 -410.545 -0.099626334 -0.60595091 0.49022095 -0.18314905 -410.545 0 104400 -410.545 -410.545 -0.079527607 -0.16903321 0.018073931 -0.087623544 -410.545 0 104500 -410.545 -410.545 -0.09889642 -0.17635397 -0.077808985 -0.042526306 -410.545 0 104565 -410.545 -410.545 0.017327354 -0.018360263 0.020910254 0.049432072 -410.545 0 Loop time of 0.220571 on 1 procs for 294 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 = -410.54499542 -410.544999277 -410.544999277 Force two-norm initial, final = 0.0756513 5.02826e-05 Force max component initial, final = 0.0532919 4.22558e-05 Final line search alpha, max atom move = 1 4.22558e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19055 | 0.19055 | 0.19055 | 0.0 | 86.39 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.64 Comm | 0.0068586 | 0.0068586 | 0.0068586 | 0.0 | 3.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.12 Other | | 0.02144 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 104565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104565 -410.5452 -410.5452 -0.68813831 61.895973 -61.827674 -2.1327134 -410.5452 0 104600 -410.54521 -410.54521 -0.042835397 -0.41120994 0.13684031 0.14586343 -410.54521 0 104700 -410.54521 -410.54521 -0.0045064564 -0.069534718 -0.069976155 0.1259915 -410.54521 0 104800 -410.54521 -410.54521 0.051138215 0.0027089415 0.20694936 -0.056243658 -410.54521 0 104900 -410.54521 -410.54521 0.0062704592 0.19537698 -0.061431852 -0.11513375 -410.54521 0 105000 -410.54521 -410.54521 -9.5862811e-05 0.0023394627 -0.0032346367 0.00060758559 -410.54521 0 105100 -410.54521 -410.54521 -1.5260686e-06 -1.1270273e-05 -2.6884957e-05 3.3577024e-05 -410.54521 0 105138 -410.54521 -410.54521 -1.0649192e-06 -9.4288323e-07 -9.9019635e-07 -1.2616779e-06 -410.54521 0 Loop time of 0.618737 on 1 procs for 573 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 = -410.545201785 -410.545205291 -410.545205291 Force two-norm initial, final = 0.0748841 1.6194e-09 Force max component initial, final = 0.05291 1.07851e-09 Final line search alpha, max atom move = 1 1.07851e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54034 | 0.54034 | 0.54034 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.35 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.06321 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (4.42736 2.55614 121.051) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90315 5.11228 6.26123 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.3881 -409.3881 4162.1892 -1059.8229 -1059.8229 14606.213 -409.3881 0 100 -410.11348 -410.11348 128.07025 -6.8007 -202.90362 593.91506 -410.11348 0 200 -410.1192 -410.1192 5.7973562 45.67639 -57.14122 28.856899 -410.1192 0 300 -410.12118 -410.12118 -7.7208402 -1.4759078 -12.831687 -8.8549258 -410.12118 0 400 -410.27283 -410.27283 -1152.6231 -1791.4391 -911.26825 -755.16184 -410.27283 0 500 -410.49554 -410.49554 -328.40385 -194.7153 -71.067856 -719.42839 -410.49554 0 600 -410.57131 -410.57131 -49.453397 -39.565575 -167.01153 58.216911 -410.57131 0 700 -410.58385 -410.58385 -98.592667 -27.084059 -149.06716 -119.62678 -410.58385 0 800 -410.60109 -410.60109 18.15458 257.40106 88.07764 -291.01496 -410.60109 0 900 -410.60909 -410.60909 -0.64824016 9.1160897 -83.181282 72.120471 -410.60909 0 1000 -410.61249 -410.61249 -13.788369 -21.000419 16.985767 -37.350455 -410.61249 0 1100 -410.61394 -410.61394 32.742049 34.998376 -13.607163 76.834934 -410.61394 0 1200 -410.61437 -410.61437 -4.6641027 -5.1390931 10.831227 -19.684442 -410.61437 0 1300 -410.6146 -410.6146 3.1735599 3.0141407 3.069156 3.4373829 -410.6146 0 1400 -410.61466 -410.61466 -8.0442527 -9.8792318 -5.4669019 -8.7866245 -410.61466 0 1500 -410.61474 -410.61474 -5.353696 -9.0207876 0.2351191 -7.2754196 -410.61474 0 1600 -410.61476 -410.61476 -0.40350402 4.3557781 -2.5550608 -3.0112294 -410.61476 0 1700 -410.61476 -410.61476 2.3945716 -1.3482807 2.9329455 5.5990501 -410.61476 0 1800 -410.61477 -410.61477 -1.9052817 3.1624007 2.1949437 -11.073189 -410.61477 0 1900 -410.61477 -410.61477 1.6972231 2.1656336 1.4067868 1.519249 -410.61477 0 2000 -410.61477 -410.61477 0.033758214 -0.20374339 0.0093116488 0.29570639 -410.61477 0 2100 -410.61477 -410.61477 -0.14931656 -0.13115825 -0.20193584 -0.1148556 -410.61477 0 2200 -410.61477 -410.61477 0.024847604 0.14559107 -0.086618728 0.015570471 -410.61477 0 2300 -410.61477 -410.61477 -0.003363209 -0.0054773375 6.5710258e-05 -0.0046779996 -410.61477 0 2400 -410.61477 -410.61477 -0.00041947056 -0.00055712224 -0.00037696146 -0.00032432799 -410.61477 0 2500 -410.61477 -410.61477 -1.5367623e-06 -1.4411128e-06 -2.2624544e-06 -9.0671953e-07 -410.61477 0 2600 -410.61477 -410.61477 4.9490463e-08 5.4379582e-06 -4.911307e-06 -3.7817983e-07 -410.61477 0 2700 -410.61477 -410.61477 6.6782533e-08 1.7951789e-07 -8.9850944e-08 1.1068066e-07 -410.61477 0 2800 -410.61477 -410.61477 -4.9803405e-08 -9.7471042e-08 4.9151325e-09 -5.6854306e-08 -410.61477 0 2879 -410.61477 -410.61477 -1.9557225e-08 -9.7027977e-08 7.2384292e-08 -3.4027989e-08 -410.61477 0 Loop time of 4.57226 on 1 procs for 2879 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 = -409.388104436 -410.614770687 -410.614770687 Force two-norm initial, final = 13.893 1.08586e-10 Force max component initial, final = 12.4889 8.3169e-11 Final line search alpha, max atom move = 1 8.3169e-11 Iterations, force evaluations = 2879 5756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3746 | 3.3746 | 3.3746 | 0.0 | 73.81 Neigh | 0.66389 | 0.66389 | 0.66389 | 0.0 | 14.52 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 2.93 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3995 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 853 Dangerous builds = 494 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 : 2879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2879 -409.31858 -409.31858 4321.0839 2222.4356 -4262.5506 15003.367 -409.31858 0 2900 -410.02083 -410.02083 362.99383 226.1654 632.74755 230.06853 -410.02083 0 3000 -410.38176 -410.38176 -1633.7071 -1364.4895 -2616.1466 -920.48528 -410.38176 0 3100 -410.51861 -410.51861 -1498.5727 -867.33716 -1831.5008 -1796.88 -410.51861 0 3200 -410.5952 -410.5952 -251.36969 -172.3562 -288.0761 -293.67677 -410.5952 0 3300 -410.60434 -410.60434 -52.839119 -62.845144 -79.485122 -16.18709 -410.60434 0 3400 -410.60657 -410.60657 -3.3591806 -8.8429489 4.1847207 -5.4193136 -410.60657 0 3500 -410.60724 -410.60724 2.8688041 -0.92103907 7.0781428 2.4493085 -410.60724 0 3600 -410.60739 -410.60739 -7.7639479 -14.004001 -4.0796818 -5.2081607 -410.60739 0 3700 -410.60757 -410.60757 5.1129488 0.50196302 13.398855 1.438028 -410.60757 0 3800 -410.6077 -410.6077 5.9218397 10.782671 7.76666 -0.78381227 -410.6077 0 3900 -410.60781 -410.60781 4.7152919 8.8775398 1.9826553 3.2856806 -410.60781 0 4000 -410.60782 -410.60782 -0.58472198 4.3188987 -1.8644411 -4.2086235 -410.60782 0 4100 -410.60784 -410.60784 -8.8043474 -14.745149 -4.6326923 -7.0352013 -410.60784 0 4200 -410.60785 -410.60785 -0.7177584 -0.86844347 -0.58909389 -0.69573784 -410.60785 0 4300 -410.60785 -410.60785 -0.63678556 -1.3104144 -1.777448 1.1775058 -410.60785 0 4400 -410.60785 -410.60785 0.61315176 0.66589926 0.34913518 0.82442085 -410.60785 0 4500 -410.60785 -410.60785 1.1267452 0.34191382 1.0247677 2.013554 -410.60785 0 4600 -410.60785 -410.60785 0.40988864 0.43537468 0.67450327 0.11978797 -410.60785 0 4700 -410.60785 -410.60785 1.297555 -1.8461705 1.8901874 3.8486482 -410.60785 0 4800 -410.60785 -410.60785 -0.12235384 -0.27284944 0.34426533 -0.43847742 -410.60785 0 4900 -410.60785 -410.60785 0.46537384 0.27305523 0.87591495 0.24715133 -410.60785 0 5000 -410.60785 -410.60785 0.0002228488 0.016047688 -0.020858955 0.0054798134 -410.60785 0 5100 -410.60785 -410.60785 -0.0004507424 -0.003589058 -0.0031942774 0.0054311082 -410.60785 0 5200 -410.60785 -410.60785 0.00017228676 0.00020347791 0.00016564337 0.00014773899 -410.60785 0 5300 -410.60785 -410.60785 -2.7944219e-05 -0.00023668158 -7.3814404e-05 0.00022666333 -410.60785 0 5400 -410.60785 -410.60785 1.0336654e-05 1.0182168e-05 1.0389126e-05 1.0438666e-05 -410.60785 0 5424 -410.60785 -410.60785 3.7352907e-08 -2.4743929e-07 -1.3500819e-05 1.3860317e-05 -410.60785 0 Loop time of 3.26198 on 1 procs for 2545 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 = -409.318580623 -410.607854298 -410.607854298 Force two-norm initial, final = 14.764 1.96262e-08 Force max component initial, final = 12.8273 1.18495e-08 Final line search alpha, max atom move = 1 1.18495e-08 Iterations, force evaluations = 2545 5089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5338 | 2.5338 | 2.5338 | 0.0 | 77.68 Neigh | 0.30496 | 0.30496 | 0.30496 | 0.0 | 9.35 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 4.06 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2902 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 534 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5424 -410.35267 -410.35267 918.71299 -1647.171 2068.1281 2335.1818 -410.35267 0 5500 -410.38106 -410.38106 -95.55559 -115.80024 -110.47239 -60.394146 -410.38106 0 5600 -410.38135 -410.38135 -4.2818441 -8.03598 -1.6668948 -3.1426575 -410.38135 0 5700 -410.38136 -410.38136 -0.54305771 -1.0572873 -0.17998876 -0.39189707 -410.38136 0 5800 -410.38136 -410.38136 -0.052152521 -0.0040261325 -3.6501265 3.4976951 -410.38136 0 5900 -410.38136 -410.38136 0.74038837 0.39485696 0.41720631 1.4091018 -410.38136 0 6000 -410.38136 -410.38136 0.52113513 0.61671498 0.68483873 0.26185168 -410.38136 0 6100 -410.38136 -410.38136 0.64992182 0.73025964 1.011858 0.20764785 -410.38136 0 6200 -410.38136 -410.38136 -0.054762753 -0.31605221 0.0096887093 0.14207524 -410.38136 0 6300 -410.38136 -410.38136 -0.031779418 -0.037987558 -0.020711842 -0.036638853 -410.38136 0 6326 -410.38136 -410.38136 0.0090275922 0.0098501762 0.010474374 0.006758226 -410.38136 0 Loop time of 1.37505 on 1 procs for 902 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 = -410.352670471 -410.38135723 -410.38135723 Force two-norm initial, final = 3.10259 1.6023e-05 Force max component initial, final = 1.99653 8.9519e-06 Final line search alpha, max atom move = 1 8.9519e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 81.07 Neigh | 0.060265 | 0.060265 | 0.060265 | 0.0 | 4.38 Comm | 0.066893 | 0.066893 | 0.066893 | 0.0 | 4.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.07 Other | | 0.1321 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6326 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6326 -410.3813 -410.3813 -0.027055197 0.57711788 -2.6461986 1.9879152 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 6326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6326 -410.3813 -410.3813 -0.027055197 0.57711788 -2.6461986 1.9879152 -410.3813 0 6400 -410.3813 -410.3813 -0.047188357 -0.03722572 -0.10453541 0.00019605387 -410.3813 0 6500 -410.3813 -410.3813 -0.071580978 -0.077477021 -0.046814872 -0.090451042 -410.3813 0 6600 -410.3813 -410.3813 -0.03054433 0.016302907 -0.090288468 -0.017647429 -410.3813 0 6700 -410.3813 -410.3813 0.00058965586 0.0030752848 0.0027160435 -0.0040223607 -410.3813 0 6800 -410.3813 -410.3813 -6.3926324e-08 1.4782375e-07 1.4381766e-07 -4.8342038e-07 -410.3813 0 6887 -410.3813 -410.3813 9.0615561e-09 1.3089276e-08 1.0822844e-08 3.2725481e-09 -410.3813 0 Loop time of 0.60283 on 1 procs for 561 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 = -410.381299514 -410.38129961 -410.38129961 Force two-norm initial, final = 0.00320489 1.67105e-11 Force max component initial, final = 0.00226387 1.11981e-11 Final line search alpha, max atom move = 1 1.11981e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5071 | 0.5071 | 0.5071 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012612 | 0.012612 | 0.012612 | 0.0 | 2.09 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.08 Other | | 0.08253 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6887 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -410.38132 -410.38132 -0.67124886 0.10137001 -3.1564848 1.0413682 -410.38132 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 6887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6887 -410.38132 -410.38132 -0.67124886 0.10137001 -3.1564848 1.0413682 -410.38132 0 6900 -410.38132 -410.38132 -0.0039124614 -0.34075205 0.6554869 -0.32647223 -410.38132 0 6999 -410.38132 -410.38132 5.700391e-06 -0.00053564425 -0.00026986058 0.000822606 -410.38132 0 Loop time of 0.180809 on 1 procs for 112 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 = -410.381322148 -410.381322265 -410.381322265 Force two-norm initial, final = 0.00327439 1.38026e-06 Force max component initial, final = 0.00270042 7.03752e-07 Final line search alpha, max atom move = 1 7.03752e-07 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16076 | 0.16076 | 0.16076 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 1.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.07 Other | | 0.0172 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -410.3813 -410.3813 0.41494079 0.0049660525 1.6408498 -0.40099345 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 6999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -410.3813 -410.3813 0.41494079 0.0049660525 1.6408498 -0.40099345 -410.3813 0 7000 -410.3813 -410.3813 -0.84943655 -1.0142842 -0.77231591 -0.76170958 -410.3813 0 7100 -410.3813 -410.3813 -0.027670908 -0.058519847 -0.0062018326 -0.018291044 -410.3813 0 7200 -410.3813 -410.3813 -0.00023942789 -7.9469906e-05 -0.00021537993 -0.00042343383 -410.3813 0 7300 -410.3813 -410.3813 -2.6944504e-06 -4.9066666e-06 -6.7730207e-06 3.5963362e-06 -410.3813 0 7400 -410.3813 -410.3813 -5.5338058e-07 -5.4113347e-07 -5.269577e-07 -5.9205057e-07 -410.3813 0 Loop time of 0.623353 on 1 procs for 401 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 = -410.381300915 -410.381300946 -410.381300946 Force two-norm initial, final = 0.00167062 9.07048e-10 Force max component initial, final = 0.00140377 5.06509e-10 Final line search alpha, max atom move = 1 5.06509e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56703 | 0.56703 | 0.56703 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009619 | 0.009619 | 0.009619 | 0.0 | 1.54 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.04625 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7400 -410.3813 -410.3813 0.2565921 -0.10904516 1.5162618 -0.63744036 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 7400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7400 -410.3813 -410.3813 0.2565921 -0.10904516 1.5162618 -0.63744036 -410.3813 0 7500 -410.3813 -410.3813 -0.0012779871 -0.0015789024 -0.0013742779 -0.00088078095 -410.3813 0 7600 -410.3813 -410.3813 -2.7830033e-06 -1.5388309e-05 -1.1852292e-05 1.889159e-05 -410.3813 0 7700 -410.3813 -410.3813 3.6586242e-07 6.0634797e-07 -3.8968496e-07 8.8092424e-07 -410.3813 0 7793 -410.3813 -410.3813 5.6336134e-08 5.9016043e-08 1.0861603e-07 1.3763281e-09 -410.3813 0 Loop time of 0.630869 on 1 procs for 393 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381299582 -410.38129961 -410.38129961 Force two-norm initial, final = 0.00161359 1.0843e-10 Force max component initial, final = 0.00129719 9.29227e-11 Final line search alpha, max atom move = 1 9.29227e-11 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53695 | 0.53695 | 0.53695 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 4.24 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.07 Other | | 0.06669 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7793 -410.38132 -410.38132 0.097795586 -0.22537739 1.3912454 -0.87248127 -410.38132 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 7793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7793 -410.38132 -410.38132 0.097795586 -0.22537739 1.3912454 -0.87248127 -410.38132 0 7800 -410.38132 -410.38132 -0.46931735 -1.0066714 0.31618175 -0.71746243 -410.38132 0 7900 -410.38132 -410.38132 -0.05578632 -0.064624494 -0.0092404954 -0.09349397 -410.38132 0 8000 -410.38132 -410.38132 -0.00038287839 -0.0018518557 -0.0004830107 0.0011862313 -410.38132 0 8100 -410.38132 -410.38132 -1.5587157e-05 -1.7731218e-05 -4.1479977e-06 -2.4882255e-05 -410.38132 0 8200 -410.38132 -410.38132 -2.3063649e-07 -2.6046581e-07 -2.1606037e-07 -2.1538328e-07 -410.38132 0 8300 -410.38132 -410.38132 2.9595277e-09 1.3430495e-08 -6.9432693e-09 2.3913578e-09 -410.38132 0 8302 -410.38132 -410.38132 -7.2587916e-09 -2.8282766e-08 9.6116137e-09 -3.1052227e-09 -410.38132 0 Loop time of 0.446362 on 1 procs for 509 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 = -410.381318319 -410.381318344 -410.381318344 Force two-norm initial, final = 0.00159637 2.6157e-11 Force max component initial, final = 0.00119023 2.41964e-11 Final line search alpha, max atom move = 1 2.41964e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39038 | 0.39038 | 0.39038 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 2.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.12 Other | | 0.0424 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8302 -410.38131 -410.38131 -0.028985195 0.12713939 -0.67989977 0.46580479 -410.38131 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 8302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8302 -410.38131 -410.38131 -0.028985195 0.12713939 -0.67989977 0.46580479 -410.38131 0 8400 -410.38131 -410.38131 0.00028409489 0.0038727265 0.002357462 -0.0053779039 -410.38131 0 8500 -410.38131 -410.38131 3.857506e-05 0.00013069144 6.5536707e-05 -8.0502969e-05 -410.38131 0 8600 -410.38131 -410.38131 4.4156694e-06 -9.3349277e-06 3.1359834e-05 -8.7778977e-06 -410.38131 0 8700 -410.38131 -410.38131 9.3076747e-08 9.9974497e-08 2.8837746e-09 1.7637197e-07 -410.38131 0 8771 -410.38131 -410.38131 3.2397142e-09 5.2399276e-09 3.7336125e-09 7.456024e-10 -410.38131 0 Loop time of 0.48375 on 1 procs for 469 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 = -410.381306457 -410.381306463 -410.381306463 Force two-norm initial, final = 0.000799288 6.94467e-12 Force max component initial, final = 0.000581666 4.48284e-12 Final line search alpha, max atom move = 1 4.48284e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41703 | 0.41703 | 0.41703 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011763 | 0.011763 | 0.011763 | 0.0 | 2.43 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.05442 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8771 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8771 -410.3813 -410.3813 -0.068732778 0.097833406 -0.71116664 0.4071349 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 8771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8771 -410.3813 -410.3813 -0.068732778 0.097833406 -0.71116664 0.4071349 -410.3813 0 8800 -410.3813 -410.3813 -0.0016980403 0.0015853595 0.052612174 -0.059291654 -410.3813 0 8900 -410.3813 -410.3813 2.6480693e-05 3.8904928e-05 5.2843752e-05 -1.23066e-05 -410.3813 0 9000 -410.3813 -410.3813 4.3546702e-06 5.5993197e-06 3.6375198e-06 3.8271711e-06 -410.3813 0 9100 -410.3813 -410.3813 3.5903636e-08 4.942713e-08 2.347602e-08 3.4807758e-08 -410.3813 0 9200 -410.3813 -410.3813 -4.1686729e-09 4.0602819e-09 -8.7389449e-10 -1.5692406e-08 -410.3813 0 9210 -410.3813 -410.3813 -3.3597686e-09 1.2964249e-10 -3.0695194e-10 -9.9019963e-09 -410.3813 0 Loop time of 0.509682 on 1 procs for 439 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 = -410.381299603 -410.38129961 -410.38129961 Force two-norm initial, final = 0.000798377 1.09988e-11 Force max component initial, final = 0.000608415 8.47132e-12 Final line search alpha, max atom move = 1 8.47132e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44393 | 0.44393 | 0.44393 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02738 | 0.02738 | 0.02738 | 0.0 | 5.37 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.03782 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9210 -410.3813 -410.3813 -0.10844097 0.06871197 -0.74241303 0.34837814 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 9210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9210 -410.3813 -410.3813 -0.10844097 0.06871197 -0.74241303 0.34837814 -410.3813 0 9300 -410.3813 -410.3813 -0.00046776298 -0.0046034335 0.0080361435 -0.0048359989 -410.3813 0 9310 -410.3813 -410.3813 -0.0032887437 -0.0033147389 -0.0034116037 -0.0031398884 -410.3813 0 Loop time of 0.174325 on 1 procs for 100 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 = -410.381297768 -410.381297775 -410.381297775 Force two-norm initial, final = 0.000802675 6.09238e-06 Force max component initial, final = 0.000635147 2.91868e-06 Final line search alpha, max atom move = 1 2.91868e-06 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13097 | 0.13097 | 0.13097 | 0.0 | 75.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026755 | 0.0026755 | 0.0026755 | 0.0 | 1.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.06 Other | | 0.04055 | | | 23.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9310 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9310 -410.3813 -410.3813 -0.15137154 0.036510057 -0.7770504 0.28642572 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 9310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9310 -410.3813 -410.3813 -0.15137154 0.036510057 -0.7770504 0.28642572 -410.3813 0 9400 -410.3813 -410.3813 -0.00055452398 -0.0076864029 0.0045497512 0.0014730798 -410.3813 0 9500 -410.3813 -410.3813 -1.1548969e-05 -1.5341756e-05 -1.5778956e-05 -3.5261939e-06 -410.3813 0 9600 -410.3813 -410.3813 -1.1642622e-07 1.5400668e-07 -3.2129637e-07 -1.8198895e-07 -410.3813 0 9690 -410.3813 -410.3813 -7.3333684e-09 -5.8093375e-09 -2.4316204e-08 8.1254362e-09 -410.3813 0 Loop time of 0.394154 on 1 procs for 380 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 = -410.381300939 -410.381300946 -410.381300946 Force two-norm initial, final = 0.000813437 2.27889e-11 Force max component initial, final = 0.000664779 2.08029e-11 Final line search alpha, max atom move = 1 2.08029e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32221 | 0.32221 | 0.32221 | 0.0 | 81.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 6.58 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.09 Other | | 0.04561 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9690 -410.3813 -410.3813 0.079003129 -0.016382062 0.39074917 -0.13735772 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 9690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9690 -410.3813 -410.3813 0.079003129 -0.016382062 0.39074917 -0.13735772 -410.3813 0 9700 -410.3813 -410.3813 -0.00034075464 -0.0024624949 -0.0044054753 0.0058457062 -410.3813 0 9800 -410.3813 -410.3813 7.7657206e-05 5.4891618e-05 9.9451744e-05 7.8628257e-05 -410.3813 0 9900 -410.3813 -410.3813 1.8555854e-08 2.1794589e-08 1.7092161e-08 1.6780813e-08 -410.3813 0 9975 -410.3813 -410.3813 -1.877355e-08 -3.0586077e-08 -1.5224186e-08 -1.0510387e-08 -410.3813 0 Loop time of 0.324199 on 1 procs for 285 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 = -410.381298734 -410.381298735 -410.381298735 Force two-norm initial, final = 0.000407632 3.07019e-11 Force max component initial, final = 0.000334292 2.61669e-11 Final line search alpha, max atom move = 1 2.61669e-11 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2629 | 0.2629 | 0.2629 | 0.0 | 81.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073757 | 0.0073757 | 0.0073757 | 0.0 | 2.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.05358 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -410.3813 -410.3813 0.069096952 -0.023575119 0.38294425 -0.15207828 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 9975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9975 -410.3813 -410.3813 0.069096952 -0.023575119 0.38294425 -0.15207828 -410.3813 0 10000 -410.3813 -410.3813 -0.0072005334 -0.020001842 0.0025492039 -0.0041489623 -410.3813 0 10100 -410.3813 -410.3813 -7.7393201e-07 -5.5300606e-06 -4.0992537e-06 7.3075182e-06 -410.3813 0 10126 -410.3813 -410.3813 -5.797758e-05 -5.4359717e-05 -5.526487e-05 -6.4308152e-05 -410.3813 0 Loop time of 0.257869 on 1 procs for 151 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 = -410.381297773 -410.381297775 -410.381297775 Force two-norm initial, final = 0.000404649 8.63079e-08 Force max component initial, final = 0.000327615 5.50167e-08 Final line search alpha, max atom move = 1 5.50167e-08 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21224 | 0.21224 | 0.21224 | 0.0 | 82.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039911 | 0.0039911 | 0.0039911 | 0.0 | 1.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.07 Other | | 0.04144 | | | 16.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10126 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10126 -410.3813 -410.3813 0.059130512 -0.030844395 0.37508152 -0.16684559 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 10126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10126 -410.3813 -410.3813 0.059130512 -0.030844395 0.37508152 -0.16684559 -410.3813 0 10200 -410.3813 -410.3813 9.8081587e-05 -0.0024007985 0.00057717909 0.0021178642 -410.3813 0 10300 -410.3813 -410.3813 6.1073812e-08 -1.4914667e-07 -5.9021966e-08 3.9139007e-07 -410.3813 0 10400 -410.3813 -410.3813 1.3710387e-08 -1.1661217e-07 6.7955586e-08 8.9787746e-08 -410.3813 0 10419 -410.3813 -410.3813 5.4012203e-09 6.1405153e-09 7.364657e-09 2.6984885e-09 -410.3813 0 Loop time of 0.381956 on 1 procs for 293 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 = -410.381298064 -410.381298066 -410.381298066 Force two-norm initial, final = 0.000402273 2.13809e-11 Force max component initial, final = 0.000320888 6.30058e-12 Final line search alpha, max atom move = 1 6.30058e-12 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33217 | 0.33217 | 0.33217 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077665 | 0.0077665 | 0.0077665 | 0.0 | 2.03 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.08 Other | | 0.04164 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10419 -410.3813 -410.3813 -0.028354519 0.016281433 -0.18658625 0.08524126 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 10419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10419 -410.3813 -410.3813 -0.028354519 0.016281433 -0.18658625 0.08524126 -410.3813 0 10500 -410.3813 -410.3813 -3.5392417e-05 2.7987762e-05 -0.00023025421 9.6089197e-05 -410.3813 0 10600 -410.3813 -410.3813 -1.0066806e-08 5.3651051e-08 -1.5806449e-08 -6.8045021e-08 -410.3813 0 10700 -410.3813 -410.3813 7.9360121e-09 7.3075899e-09 1.0149708e-08 6.3507384e-09 -410.3813 0 10718 -410.3813 -410.3813 1.819541e-09 -4.2979764e-09 1.2229755e-08 -2.4731552e-09 -410.3813 0 Loop time of 0.243546 on 1 procs for 299 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 = -410.381297763 -410.381297764 -410.381297764 Force two-norm initial, final = 0.000200896 1.25513e-11 Force max component initial, final = 0.000159628 1.04628e-11 Final line search alpha, max atom move = 1 1.04628e-11 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21143 | 0.21143 | 0.21143 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074573 | 0.0074573 | 0.0074573 | 0.0 | 3.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.13 Other | | 0.02429 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -410.3813 -410.3813 -0.030829545 0.014478035 -0.18853769 0.081571025 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 10718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -410.3813 -410.3813 -0.030829545 0.014478035 -0.18853769 0.081571025 -410.3813 0 10800 -410.3813 -410.3813 0.00013961025 0.0010047426 -0.0004318486 -0.00015406323 -410.3813 0 10900 -410.3813 -410.3813 -3.1567135e-06 -3.176156e-06 -3.2572308e-06 -3.0367537e-06 -410.3813 0 10918 -410.3813 -410.3813 -7.4250448e-09 -6.4576904e-08 -8.0429446e-09 5.0344714e-08 -410.3813 0 Loop time of 0.171194 on 1 procs for 200 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 = -410.381297774 -410.381297775 -410.381297775 Force two-norm initial, final = 0.000201408 7.93461e-11 Force max component initial, final = 0.000161297 5.52466e-11 Final line search alpha, max atom move = 1 5.52466e-11 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14893 | 0.14893 | 0.14893 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051119 | 0.0051119 | 0.0051119 | 0.0 | 2.99 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.11 Other | | 0.01692 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10918 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10918 -410.3813 -410.3813 0.015724431 -0.0070182153 0.094514334 -0.040322827 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 10918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10918 -410.3813 -410.3813 0.015724431 -0.0070182153 0.094514334 -0.040322827 -410.3813 0 11000 -410.3813 -410.3813 0.0011489553 0.0015223102 0.0015027881 0.00042176753 -410.3813 0 11100 -410.3813 -410.3813 -1.3174048e-09 -2.2232423e-09 -3.4404818e-09 1.7115097e-09 -410.3813 0 11101 -410.3813 -410.3813 1.8908455e-09 8.6310724e-09 1.4501662e-08 -1.7460198e-08 -410.3813 0 Loop time of 0.265031 on 1 procs for 183 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 = -410.38129773 -410.38129773 -410.38129773 Force two-norm initial, final = 0.000100775 2.24022e-11 Force max component initial, final = 8.08586e-05 1.49375e-11 Final line search alpha, max atom move = 1 1.49375e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23117 | 0.23117 | 0.23117 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 1.86 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.08 Other | | 0.02869 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11101 -410.3813 -410.3813 0.015106236 -0.0074675678 0.094026613 -0.041240338 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11101 -410.3813 -410.3813 0.015106236 -0.0074675678 0.094026613 -0.041240338 -410.3813 0 11200 -410.3813 -410.3813 -2.9716912e-07 -3.2551703e-06 -7.2124919e-06 9.5761549e-06 -410.3813 0 11300 -410.3813 -410.3813 -4.3091219e-09 -2.4600117e-09 -7.7311828e-09 -2.7361712e-09 -410.3813 0 11309 -410.3813 -410.3813 -1.335012e-08 -1.0859505e-08 -1.6206634e-08 -1.2984222e-08 -410.3813 0 Loop time of 0.273713 on 1 procs for 208 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 = -410.381297764 -410.381297764 -410.381297764 Force two-norm initial, final = 0.000100637 2.39496e-11 Force max component initial, final = 8.04413e-05 1.3865e-11 Final line search alpha, max atom move = 1 1.3865e-11 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2513 | 0.2513 | 0.2513 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053489 | 0.0053489 | 0.0053489 | 0.0 | 1.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.07 Other | | 0.01684 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11309 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11309 -410.3813 -410.3813 -0.0074757428 0.0037889716 -0.04695195 0.02073575 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11309 -410.3813 -410.3813 -0.0074757428 0.0037889716 -0.04695195 0.02073575 -410.3813 0 11400 -410.3813 -410.3813 6.5629496e-07 7.3573103e-06 -7.1686884e-06 1.780263e-06 -410.3813 0 11500 -410.3813 -410.3813 1.0978304e-08 1.4879769e-09 6.8485773e-09 2.4598358e-08 -410.3813 0 Loop time of 0.16103 on 1 procs for 191 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 = -410.381297737 -410.381297737 -410.381297737 Force two-norm initial, final = 5.03018e-05 3.58317e-11 Force max component initial, final = 4.01682e-05 2.10443e-11 Final line search alpha, max atom move = 1 2.10443e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13956 | 0.13956 | 0.13956 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 3.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.12 Other | | 0.01634 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11500 -410.3813 -410.3813 -0.0076302188 0.0036766745 -0.047073854 0.020506523 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11500 -410.3813 -410.3813 -0.0076302188 0.0036766745 -0.047073854 0.020506523 -410.3813 0 11600 -410.3813 -410.3813 2.5763181e-08 -2.6165772e-08 2.0060642e-07 -9.7151109e-08 -410.3813 0 11700 -410.3813 -410.3813 6.6616431e-09 8.2142277e-09 1.1104946e-08 6.6575607e-10 -410.3813 0 11702 -410.3813 -410.3813 2.9277179e-08 2.9323009e-08 1.3925497e-08 4.4583032e-08 -410.3813 0 Loop time of 0.215832 on 1 procs for 202 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 = -410.38129773 -410.38129773 -410.38129773 Force two-norm initial, final = 5.0335e-05 4.85176e-11 Force max component initial, final = 4.02725e-05 3.81415e-11 Final line search alpha, max atom move = 1 3.81415e-11 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1944 | 0.1944 | 0.1944 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049653 | 0.0049653 | 0.0049653 | 0.0 | 2.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.10 Other | | 0.01622 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11702 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11702 -410.3813 -410.3813 -0.0077847005 0.0035643857 -0.047195772 0.020277284 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11702 -410.3813 -410.3813 -0.0077847005 0.0035643857 -0.047195772 0.020277284 -410.3813 0 11800 -410.3813 -410.3813 3.6754203e-08 5.4885973e-08 6.6037742e-08 -1.0661104e-08 -410.3813 0 11900 -410.3813 -410.3813 6.3323655e-08 1.132168e-07 3.01096e-08 4.6644566e-08 -410.3813 0 11913 -410.3813 -410.3813 -5.2364603e-08 -5.9541301e-08 -3.5049049e-08 -6.2503459e-08 -410.3813 0 Loop time of 0.320374 on 1 procs for 211 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 = -410.381297743 -410.381297743 -410.381297743 Force two-norm initial, final = 5.03695e-05 8.01198e-11 Force max component initial, final = 4.03768e-05 5.34727e-11 Final line search alpha, max atom move = 1 5.34727e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28584 | 0.28584 | 0.28584 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052562 | 0.0052562 | 0.0052562 | 0.0 | 1.64 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.08 Other | | 0.02899 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11913 -410.3813 -410.3813 0.0039116609 -0.0017684385 0.0236132 -0.010109779 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11913 -410.3813 -410.3813 0.0039116609 -0.0017684385 0.0236132 -0.010109779 -410.3813 0 11987 -410.3813 -410.3813 2.1964011e-06 -5.549132e-05 -1.6241802e-05 7.8322325e-05 -410.3813 0 Loop time of 0.058702 on 1 procs for 74 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381297734 -410.381297734 -410.381297734 Force two-norm initial, final = 2.51892e-05 1.1434e-07 Force max component initial, final = 2.02015e-05 6.7006e-08 Final line search alpha, max atom move = 1 6.7006e-08 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051094 | 0.051094 | 0.051094 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.11 Other | | 0.005735 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11987 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11987 -410.3813 -410.3813 0.0038752822 -0.0018519525 0.023566512 -0.010088713 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 11987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11987 -410.3813 -410.3813 0.0038752822 -0.0018519525 0.023566512 -0.010088713 -410.3813 0 12000 -410.3813 -410.3813 -0.0039057118 -0.0056521057 -0.0021073326 -0.0039576972 -410.3813 0 12071 -410.3813 -410.3813 -1.3096277e-07 -1.0431401e-07 -1.3661719e-07 -1.519571e-07 -410.3813 0 Loop time of 0.0790741 on 1 procs for 84 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 = -410.38129773 -410.38129773 -410.38129773 Force two-norm initial, final = 2.51483e-05 6.7249e-10 Force max component initial, final = 2.01615e-05 1.54555e-10 Final line search alpha, max atom move = 1 1.54555e-10 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068173 | 0.068173 | 0.068173 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002466 | 0.002466 | 0.002466 | 0.0 | 3.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.13 Other | | 0.008309 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12071 -410.3813 -410.3813 0.0038343306 -0.0018246427 0.023552135 -0.010224501 -410.3813 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: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 12071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12071 -410.3813 -410.3813 0.0038343306 -0.0018246427 0.023552135 -0.010224501 -410.3813 0 12100 -410.3813 -410.3813 -0.00037026097 -0.00023924923 -0.00045722742 -0.00041430626 -410.3813 0 12200 -410.3813 -410.3813 1.188482e-07 6.1230303e-08 1.742098e-07 1.2110449e-07 -410.3813 0 12265 -410.3813 -410.3813 4.2025532e-10 4.0934472e-09 2.6853208e-09 -5.518002e-09 -410.3813 0 Loop time of 0.146736 on 1 procs for 194 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 = -410.381297731 -410.381297731 -410.381297731 Force two-norm initial, final = 2.51718e-05 1.56188e-11 Force max component initial, final = 2.01492e-05 4.72074e-12 Final line search alpha, max atom move = 1 4.72074e-12 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12779 | 0.12779 | 0.12779 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045679 | 0.0045679 | 0.0045679 | 0.0 | 3.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.12 Other | | 0.01415 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (4.42736 2.55614 121.051) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90315 5.11228 6.26123 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.3881 -409.3881 4162.1892 -1059.8229 -1059.8229 14606.213 -409.3881 0 100 -410.11348 -410.11348 128.07025 -6.8007 -202.90362 593.91506 -410.11348 0 200 -410.1192 -410.1192 5.7973562 45.67639 -57.14122 28.856899 -410.1192 0 300 -410.12118 -410.12118 -7.7208402 -1.4759078 -12.831687 -8.8549258 -410.12118 0 400 -410.27283 -410.27283 -1152.6231 -1791.4391 -911.26825 -755.16184 -410.27283 0 500 -410.49554 -410.49554 -328.40385 -194.7153 -71.067856 -719.42839 -410.49554 0 600 -410.57131 -410.57131 -49.453397 -39.565575 -167.01153 58.216911 -410.57131 0 700 -410.58385 -410.58385 -98.592667 -27.084059 -149.06716 -119.62678 -410.58385 0 800 -410.60109 -410.60109 18.15458 257.40106 88.07764 -291.01496 -410.60109 0 900 -410.60909 -410.60909 -0.64824016 9.1160897 -83.181282 72.120471 -410.60909 0 1000 -410.61249 -410.61249 -13.788369 -21.000419 16.985767 -37.350455 -410.61249 0 1100 -410.61394 -410.61394 32.742049 34.998376 -13.607163 76.834934 -410.61394 0 1200 -410.61437 -410.61437 -4.6641027 -5.1390931 10.831227 -19.684442 -410.61437 0 1300 -410.6146 -410.6146 3.1735599 3.0141407 3.069156 3.4373829 -410.6146 0 1400 -410.61466 -410.61466 -8.0442527 -9.8792318 -5.4669019 -8.7866245 -410.61466 0 1500 -410.61474 -410.61474 -5.353696 -9.0207876 0.2351191 -7.2754196 -410.61474 0 1600 -410.61476 -410.61476 -0.40350402 4.3557781 -2.5550608 -3.0112294 -410.61476 0 1700 -410.61476 -410.61476 2.3945716 -1.3482807 2.9329455 5.5990501 -410.61476 0 1800 -410.61477 -410.61477 -1.9052817 3.1624007 2.1949437 -11.073189 -410.61477 0 1900 -410.61477 -410.61477 1.6972231 2.1656336 1.4067868 1.519249 -410.61477 0 2000 -410.61477 -410.61477 0.033758214 -0.20374339 0.0093116488 0.29570639 -410.61477 0 2100 -410.61477 -410.61477 -0.14931656 -0.13115825 -0.20193584 -0.1148556 -410.61477 0 2200 -410.61477 -410.61477 0.024847604 0.14559107 -0.086618728 0.015570471 -410.61477 0 2300 -410.61477 -410.61477 -0.003363209 -0.0054773375 6.5710258e-05 -0.0046779996 -410.61477 0 2400 -410.61477 -410.61477 -0.00041947056 -0.00055712224 -0.00037696146 -0.00032432799 -410.61477 0 2500 -410.61477 -410.61477 -1.5367623e-06 -1.4411128e-06 -2.2624544e-06 -9.0671953e-07 -410.61477 0 2600 -410.61477 -410.61477 4.9490463e-08 5.4379582e-06 -4.911307e-06 -3.7817983e-07 -410.61477 0 2700 -410.61477 -410.61477 6.6782533e-08 1.7951789e-07 -8.9850944e-08 1.1068066e-07 -410.61477 0 2800 -410.61477 -410.61477 -4.9803405e-08 -9.7471042e-08 4.9151325e-09 -5.6854306e-08 -410.61477 0 2879 -410.61477 -410.61477 -1.9557225e-08 -9.7027977e-08 7.2384292e-08 -3.4027989e-08 -410.61477 0 Loop time of 5.04183 on 1 procs for 2879 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 = -409.388104436 -410.614770687 -410.614770687 Force two-norm initial, final = 13.893 1.08586e-10 Force max component initial, final = 12.4889 8.3169e-11 Final line search alpha, max atom move = 1 8.3169e-11 Iterations, force evaluations = 2879 5756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5174 | 3.5174 | 3.5174 | 0.0 | 69.76 Neigh | 0.81269 | 0.81269 | 0.81269 | 0.0 | 16.12 Comm | 0.27698 | 0.27698 | 0.27698 | 0.0 | 5.49 Output | 0.012194 | 0.012194 | 0.012194 | 0.0 | 0.24 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4226 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 853 Dangerous builds = 494 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 : 2879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2879 -409.31858 -409.31858 4321.0839 2222.4356 -4262.5506 15003.367 -409.31858 0 2900 -410.02083 -410.02083 362.99383 226.1654 632.74755 230.06853 -410.02083 0 3000 -410.38176 -410.38176 -1633.7071 -1364.4895 -2616.1466 -920.48528 -410.38176 0 3100 -410.51861 -410.51861 -1498.5727 -867.33716 -1831.5008 -1796.88 -410.51861 0 3200 -410.5952 -410.5952 -251.36969 -172.3562 -288.0761 -293.67677 -410.5952 0 3300 -410.60434 -410.60434 -52.839119 -62.845144 -79.485122 -16.18709 -410.60434 0 3400 -410.60657 -410.60657 -3.3591806 -8.8429489 4.1847207 -5.4193136 -410.60657 0 3500 -410.60724 -410.60724 2.8688041 -0.92103907 7.0781428 2.4493085 -410.60724 0 3600 -410.60739 -410.60739 -7.7639479 -14.004001 -4.0796818 -5.2081607 -410.60739 0 3700 -410.60757 -410.60757 5.1129488 0.50196302 13.398855 1.438028 -410.60757 0 3800 -410.6077 -410.6077 5.9218397 10.782671 7.76666 -0.78381227 -410.6077 0 3900 -410.60781 -410.60781 4.7152919 8.8775398 1.9826553 3.2856806 -410.60781 0 4000 -410.60782 -410.60782 -0.58472198 4.3188987 -1.8644411 -4.2086235 -410.60782 0 4100 -410.60784 -410.60784 -8.8043474 -14.745149 -4.6326923 -7.0352013 -410.60784 0 4200 -410.60785 -410.60785 -0.7177584 -0.86844347 -0.58909389 -0.69573784 -410.60785 0 4300 -410.60785 -410.60785 -0.63678556 -1.3104144 -1.777448 1.1775058 -410.60785 0 4400 -410.60785 -410.60785 0.61315176 0.66589926 0.34913518 0.82442085 -410.60785 0 4500 -410.60785 -410.60785 1.1267452 0.34191382 1.0247677 2.013554 -410.60785 0 4600 -410.60785 -410.60785 0.40988864 0.43537468 0.67450327 0.11978797 -410.60785 0 4700 -410.60785 -410.60785 1.297555 -1.8461705 1.8901874 3.8486482 -410.60785 0 4800 -410.60785 -410.60785 -0.12235384 -0.27284944 0.34426533 -0.43847742 -410.60785 0 4900 -410.60785 -410.60785 0.46537384 0.27305523 0.87591495 0.24715133 -410.60785 0 5000 -410.60785 -410.60785 0.0002228488 0.016047688 -0.020858955 0.0054798134 -410.60785 0 5100 -410.60785 -410.60785 -0.0004507424 -0.003589058 -0.0031942774 0.0054311082 -410.60785 0 5200 -410.60785 -410.60785 0.00017228676 0.00020347791 0.00016564337 0.00014773899 -410.60785 0 5300 -410.60785 -410.60785 -2.7944219e-05 -0.00023668158 -7.3814404e-05 0.00022666333 -410.60785 0 5400 -410.60785 -410.60785 1.0336654e-05 1.0182168e-05 1.0389126e-05 1.0438666e-05 -410.60785 0 5424 -410.60785 -410.60785 3.7352907e-08 -2.4743929e-07 -1.3500819e-05 1.3860317e-05 -410.60785 0 Loop time of 3.89182 on 1 procs for 2545 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 = -409.318580623 -410.607854298 -410.607854298 Force two-norm initial, final = 14.764 1.96262e-08 Force max component initial, final = 12.8273 1.18495e-08 Final line search alpha, max atom move = 1 1.18495e-08 Iterations, force evaluations = 2545 5089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8797 | 2.8797 | 2.8797 | 0.0 | 73.99 Neigh | 0.47831 | 0.47831 | 0.47831 | 0.0 | 12.29 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 4.46 Output | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3599 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 534 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5424 -410.54499 -410.54499 -245.14946 -161.52858 -171.00931 -402.91049 -410.54499 0 5500 -410.54533 -410.54533 3.3934358 3.2459253 -0.035705083 6.970087 -410.54533 0 5600 -410.54534 -410.54534 -0.12014538 -0.49718496 0.00073988145 0.13600894 -410.54534 0 5700 -410.54534 -410.54534 0.10408026 0.21183592 -0.068165507 0.16857036 -410.54534 0 5800 -410.54534 -410.54534 0.023380212 0.067994274 0.023146773 -0.021000411 -410.54534 0 5900 -410.54534 -410.54534 0.0040186097 0.025739766 0.0032118631 -0.0168958 -410.54534 0 6000 -410.54534 -410.54534 0.01569952 0.021772437 0.014031398 0.011294723 -410.54534 0 6100 -410.54534 -410.54534 0.00012528286 0.00033985013 -0.00026295185 0.00029895029 -410.54534 0 6200 -410.54534 -410.54534 1.3175462e-08 1.4735064e-08 3.8548419e-08 -1.3757096e-08 -410.54534 0 6205 -410.54534 -410.54534 -6.0313645e-09 -6.8102968e-09 -7.0725538e-09 -4.2112429e-09 -410.54534 0 Loop time of 1.00661 on 1 procs for 781 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 = -410.544991612 -410.54534427 -410.54534427 Force two-norm initial, final = 0.401063 1.10559e-11 Force max component initial, final = 0.34448 6.04579e-12 Final line search alpha, max atom move = 1 6.04579e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8605 | 0.8605 | 0.8605 | 0.0 | 85.48 Neigh | 0.047564 | 0.047564 | 0.047564 | 0.0 | 4.73 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.08 Other | | 0.07743 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 6205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6205 -410.31988 -410.31988 1050.9304 -1598.3337 2186.2764 2564.8483 -410.31988 0 6300 -410.35136 -410.35136 -3.5043243 -1.4903942 -2.8536542 -6.1689244 -410.35136 0 6400 -410.35138 -410.35138 2.1904838 4.6773613 1.7360375 0.15805279 -410.35138 0 6500 -410.35138 -410.35138 0.48666355 0.4753873 -0.2170264 1.2016298 -410.35138 0 6600 -410.35138 -410.35138 0.013394736 -0.017438438 -0.22992152 0.28754417 -410.35138 0 6700 -410.35138 -410.35138 0.0007920097 0.001169928 0.00088533522 0.00032076583 -410.35138 0 6800 -410.35138 -410.35138 -1.1173218e-06 -4.4701329e-06 4.5939288e-06 -3.4757615e-06 -410.35138 0 6900 -410.35138 -410.35138 2.8193794e-08 -1.1555246e-07 1.100823e-07 9.005154e-08 -410.35138 0 6999 -410.35138 -410.35138 2.0988254e-09 8.7947261e-10 5.9044927e-10 4.8265543e-09 -410.35138 0 Loop time of 0.621601 on 1 procs for 794 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 = -410.319876919 -410.351384093 -410.351384093 Force two-norm initial, final = 3.27623 6.82267e-12 Force max component initial, final = 2.19248 4.12446e-12 Final line search alpha, max atom move = 1 4.12446e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51443 | 0.51443 | 0.51443 | 0.0 | 82.76 Neigh | 0.030812 | 0.030812 | 0.030812 | 0.0 | 4.96 Comm | 0.019832 | 0.019832 | 0.019832 | 0.0 | 3.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.05571 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -410.35127 -410.35127 0.91211819 0.69080064 0.73145952 1.3140944 -410.35127 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 6999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6999 -410.35127 -410.35127 0.91211819 0.69080064 0.73145952 1.3140944 -410.35127 0 7000 -410.35127 -410.35127 -0.79252201 -0.85697033 -0.8556898 -0.66490592 -410.35127 0 7100 -410.35127 -410.35127 -0.016566312 -0.020263933 -0.01368709 -0.015747913 -410.35127 0 7200 -410.35127 -410.35127 -8.8880896e-05 -0.00023926531 0.00033312934 -0.00036050671 -410.35127 0 7298 -410.35127 -410.35127 -1.4894396e-05 -1.9397089e-05 -1.2356929e-05 -1.2929171e-05 -410.35127 0 Loop time of 0.220356 on 1 procs for 299 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 = -410.351265778 -410.351265863 -410.351265863 Force two-norm initial, final = 0.00188066 2.29143e-08 Force max component initial, final = 0.00112412 1.65929e-08 Final line search alpha, max atom move = 1 1.65929e-08 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19268 | 0.19268 | 0.19268 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066068 | 0.0066068 | 0.0066068 | 0.0 | 3.00 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.12 Other | | 0.02076 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7298 -410.35123 -410.35123 0.28101773 0.20814239 0.22909977 0.40581102 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 7298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7298 -410.35123 -410.35123 0.28101773 0.20814239 0.22909977 0.40581102 -410.35123 0 7300 -410.35123 -410.35123 0.41025213 3.6040813 2.7886639 -5.1619888 -410.35123 0 7400 -410.35123 -410.35123 0.025322159 0.017393316 0.0093791758 0.049193987 -410.35123 0 7500 -410.35123 -410.35123 2.5708498e-05 -3.1713345e-05 6.3541677e-05 4.5297163e-05 -410.35123 0 7600 -410.35123 -410.35123 6.8706012e-05 8.549364e-05 0.00012128953 -6.651369e-07 -410.35123 0 7700 -410.35123 -410.35123 2.6760014e-06 3.0712811e-06 2.5285197e-06 2.4282034e-06 -410.35123 0 7727 -410.35123 -410.35123 5.7528555e-10 -8.5293082e-11 6.2859744e-10 1.1825523e-09 -410.35123 0 Loop time of 0.452954 on 1 procs for 429 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 = -410.351229806 -410.351229881 -410.351229881 Force two-norm initial, final = 0.00124851 8.319e-12 Force max component initial, final = 0.000546915 2.19792e-12 Final line search alpha, max atom move = 1 2.19792e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38706 | 0.38706 | 0.38706 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 4.96 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.09 Other | | 0.04295 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -410.35128 -410.35128 -0.35071045 -0.27630101 -0.27331802 -0.50251231 -410.35128 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 7727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -410.35128 -410.35128 -0.35071045 -0.27630101 -0.27331802 -0.50251231 -410.35128 0 7800 -410.35128 -410.35128 0.0031580451 0.0061563287 0.0031920407 0.00012576595 -410.35128 0 7879 -410.35128 -410.35128 -0.00037478939 0.0018770757 -0.0017872211 -0.0012142227 -410.35128 0 Loop time of 0.235451 on 1 procs for 152 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 = -410.351276117 -410.351276193 -410.351276193 Force two-norm initial, final = 0.00129286 2.53524e-06 Force max component initial, final = 0.000557281 1.60571e-06 Final line search alpha, max atom move = 1 1.60571e-06 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22098 | 0.22098 | 0.22098 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 1.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.06 Other | | 0.01085 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7879 -410.35124 -410.35124 0.25412754 0.20019655 0.19787952 0.36430654 -410.35124 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 7879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7879 -410.35124 -410.35124 0.25412754 0.20019655 0.19787952 0.36430654 -410.35124 0 7900 -410.35124 -410.35124 0.082995498 0.048818971 0.071863921 0.1283036 -410.35124 0 7905 -410.35124 -410.35124 -0.00084860989 0.010010256 -0.0044472838 -0.0081088014 -410.35124 0 Loop time of 0.0500171 on 1 procs for 26 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351242732 -410.351242751 -410.351242751 Force two-norm initial, final = 0.000711793 2.79775e-05 Force max component initial, final = 0.00031164 8.5631e-06 Final line search alpha, max atom move = 1 8.5631e-06 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047161 | 0.047161 | 0.047161 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 1.35 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.03 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.002146 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7905 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -410.35123 -410.35123 0.095769991 0.087310681 0.069619849 0.13037944 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 7905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -410.35123 -410.35123 0.095769991 0.087310681 0.069619849 0.13037944 -410.35123 0 8000 -410.35123 -410.35123 0.030696304 0.055412808 0.017538304 0.0191378 -410.35123 0 8100 -410.35123 -410.35123 4.2565132e-06 0.00020009954 -0.00026788849 8.0558486e-05 -410.35123 0 8200 -410.35123 -410.35123 2.6870038e-09 -8.9166218e-07 7.1609318e-07 1.8363001e-07 -410.35123 0 8228 -410.35123 -410.35123 -1.0644366e-08 3.3134428e-07 -3.0669603e-07 -5.6581346e-08 -410.35123 0 Loop time of 0.542576 on 1 procs for 323 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 = -410.351229861 -410.351229881 -410.351229881 Force two-norm initial, final = 0.000590286 4.01039e-10 Force max component initial, final = 0.000260498 2.83443e-10 Final line search alpha, max atom move = 1 2.83443e-10 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47083 | 0.47083 | 0.47083 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083671 | 0.0083671 | 0.0083671 | 0.0 | 1.54 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.06 Other | | 0.06297 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8228 -410.35124 -410.35124 -0.061349805 -0.043866966 -0.051549928 -0.088632522 -410.35124 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 8228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8228 -410.35124 -410.35124 -0.061349805 -0.043866966 -0.051549928 -0.088632522 -410.35124 0 8300 -410.35124 -410.35124 -0.009774247 -0.087784549 0.074343215 -0.015881407 -410.35124 0 8400 -410.35124 -410.35124 -6.188763e-05 -3.2403313e-06 -0.00010556656 -7.6855993e-05 -410.35124 0 8500 -410.35124 -410.35124 -4.2722879e-07 -2.4348003e-07 -6.3264839e-07 -4.0555795e-07 -410.35124 0 8562 -410.35124 -410.35124 -2.2591568e-09 -6.2956112e-09 2.1665579e-09 -2.6484172e-09 -410.35124 0 Loop time of 0.622898 on 1 procs for 334 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 = -410.351237567 -410.351237586 -410.351237586 Force two-norm initial, final = 0.000589583 9.68732e-12 Force max component initial, final = 0.000260555 5.38547e-12 Final line search alpha, max atom move = 1 5.38547e-12 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54627 | 0.54627 | 0.54627 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098207 | 0.0098207 | 0.0098207 | 0.0 | 1.58 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.07 Other | | 0.06631 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8562 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8562 -410.35123 -410.35123 0.050472442 0.037001863 0.041526918 0.072888546 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 8562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8562 -410.35123 -410.35123 0.050472442 0.037001863 0.041526918 0.072888546 -410.35123 0 8600 -410.35123 -410.35123 -0.012177258 -0.010446598 -0.013725765 -0.01235941 -410.35123 0 8629 -410.35123 -410.35123 9.7372107e-05 -0.0022889736 0.00080874562 0.0017723443 -410.35123 0 Loop time of 0.0598888 on 1 procs for 67 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 = -410.351231157 -410.351231162 -410.351231162 Force two-norm initial, final = 0.000301893 2.76972e-06 Force max component initial, final = 0.000133508 1.95806e-06 Final line search alpha, max atom move = 1 1.95806e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051819 | 0.051819 | 0.051819 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 3.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.14 Other | | 0.006144 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -410.35123 -410.35123 0.011074064 0.0044144072 0.01093111 0.017876676 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 8629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -410.35123 -410.35123 0.011074064 0.0044144072 0.01093111 0.017876676 -410.35123 0 8700 -410.35123 -410.35123 -0.0018194744 -6.2292073e-05 0.0010936744 -0.0064898055 -410.35123 0 8745 -410.35123 -410.35123 -6.7059041e-05 0.00037883311 6.7446796e-06 -0.00058675491 -410.35123 0 Loop time of 0.115135 on 1 procs for 116 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 = -410.351229876 -410.351229881 -410.351229881 Force two-norm initial, final = 0.000291417 5.99713e-07 Force max component initial, final = 0.000127154 5.01929e-07 Final line search alpha, max atom move = 1 5.01929e-07 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099157 | 0.099157 | 0.099157 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035646 | 0.0035646 | 0.0035646 | 0.0 | 3.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.12 Other | | 0.01225 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8745 -410.35123 -410.35123 -0.028575963 -0.023209345 -0.021271488 -0.041247055 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 8745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8745 -410.35123 -410.35123 -0.028575963 -0.023209345 -0.021271488 -0.041247055 -410.35123 0 8800 -410.35123 -410.35123 0.053014216 0.081944052 0.1027764 -0.025677799 -410.35123 0 8900 -410.35123 -410.35123 5.2211668e-06 -6.2553513e-05 -0.00010508138 0.00018329839 -410.35123 0 9000 -410.35123 -410.35123 -5.2375547e-08 -1.1526888e-06 -2.7167078e-07 1.267233e-06 -410.35123 0 9053 -410.35123 -410.35123 1.8454076e-10 5.6318582e-11 6.3387485e-09 -5.8414448e-09 -410.35123 0 Loop time of 0.270098 on 1 procs for 308 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35123374 -410.351233745 -410.351233745 Force two-norm initial, final = 0.000294177 1.01031e-11 Force max component initial, final = 0.000129701 5.42237e-12 Final line search alpha, max atom move = 1 5.42237e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23353 | 0.23353 | 0.23353 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083497 | 0.0083497 | 0.0083497 | 0.0 | 3.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.13 Other | | 0.02781 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9053 -410.35123 -410.35123 0.019204192 0.015562048 0.0145769 0.027473629 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 9053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9053 -410.35123 -410.35123 0.019204192 0.015562048 0.0145769 0.027473629 -410.35123 0 9100 -410.35123 -410.35123 0.0077990175 0.0068989578 0.0062232247 0.01027487 -410.35123 0 9200 -410.35123 -410.35123 1.4893791e-06 7.8954083e-06 -8.656649e-06 5.2293779e-06 -410.35123 0 9300 -410.35123 -410.35123 7.0275892e-08 -4.879015e-08 1.5648935e-07 1.0312848e-07 -410.35123 0 9400 -410.35123 -410.35123 -3.1286717e-09 -8.4737522e-09 -6.925993e-09 6.0137302e-09 -410.35123 0 9432 -410.35123 -410.35123 2.4591298e-09 -7.3591018e-09 6.2321949e-09 8.5042963e-09 -410.35123 0 Loop time of 0.607725 on 1 procs for 379 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 = -410.351231169 -410.35123117 -410.35123117 Force two-norm initial, final = 0.000148533 1.29606e-11 Force max component initial, final = 6.5659e-05 7.27485e-12 Final line search alpha, max atom move = 1 7.27485e-12 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52036 | 0.52036 | 0.52036 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 1.74 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Other | | 0.07631 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9432 -410.35123 -410.35123 0.0093295305 0.0079856547 0.0067262546 0.013276682 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 9432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9432 -410.35123 -410.35123 0.0093295305 0.0079856547 0.0067262546 0.013276682 -410.35123 0 9500 -410.35123 -410.35123 -0.0012217212 0.00052474138 -0.0029426829 -0.0012472219 -410.35123 0 9600 -410.35123 -410.35123 5.7534514e-07 9.9256989e-07 4.4650627e-07 2.8695926e-07 -410.35123 0 9645 -410.35123 -410.35123 -3.2355439e-08 -3.2830269e-08 -7.2491917e-08 8.2558675e-09 -410.35123 0 Loop time of 0.374682 on 1 procs for 213 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 = -410.35122988 -410.351229881 -410.351229881 Force two-norm initial, final = 0.00014604 1.61014e-10 Force max component initial, final = 6.40501e-05 6.20119e-11 Final line search alpha, max atom move = 1 6.20119e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31097 | 0.31097 | 0.31097 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 4.91 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.06 Other | | 0.04503 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9645 -410.35123 -410.35123 -0.00053829161 0.00041735124 -0.0011233946 -0.00090883145 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 9645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9645 -410.35123 -410.35123 -0.00053829161 0.00041735124 -0.0011233946 -0.00090883145 -410.35123 0 9700 -410.35123 -410.35123 2.0212368e-06 0.00011799275 -0.00011704092 5.1118717e-06 -410.35123 0 9800 -410.35123 -410.35123 -1.9810657e-07 -1.9101277e-07 -2.2049296e-07 -1.8281399e-07 -410.35123 0 9897 -410.35123 -410.35123 2.8604513e-08 1.9034261e-08 2.661716e-08 4.016212e-08 -410.35123 0 Loop time of 0.409035 on 1 procs for 252 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 = -410.351229877 -410.351229878 -410.351229878 Force two-norm initial, final = 0.000145274 4.59256e-11 Force max component initial, final = 6.273e-05 3.4356e-11 Final line search alpha, max atom move = 1 3.4356e-11 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32972 | 0.32972 | 0.32972 | 0.0 | 80.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062697 | 0.0062697 | 0.0062697 | 0.0 | 1.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.07 Other | | 0.07273 | | | 17.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9897 -410.35123 -410.35123 -0.010413582 -0.0071610081 -0.0089741721 -0.015105566 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 9897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9897 -410.35123 -410.35123 -0.010413582 -0.0071610081 -0.0089741721 -0.015105566 -410.35123 0 9900 -410.35123 -410.35123 0.0014021116 -0.0043689732 0.01414694 -0.0055716323 -410.35123 0 10000 -410.35123 -410.35123 0.00024305432 0.00053460047 0.0003118327 -0.00011727021 -410.35123 0 10100 -410.35123 -410.35123 3.407396e-07 -2.6152041e-06 -5.2384969e-06 8.8759198e-06 -410.35123 0 10199 -410.35123 -410.35123 2.6568586e-09 -2.1679368e-09 3.7838899e-09 6.3546226e-09 -410.35123 0 Loop time of 0.453619 on 1 procs for 302 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 = -410.35123116 -410.351231162 -410.351231162 Force two-norm initial, final = 0.00014626 2.15499e-11 Force max component initial, final = 6.43386e-05 5.43595e-12 Final line search alpha, max atom move = 1 5.43595e-12 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 4.93 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.06 Other | | 0.04933 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -410.35123 -410.35123 0.0064433927 0.004521259 0.0054714074 0.0093375117 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 10199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -410.35123 -410.35123 0.0064433927 0.004521259 0.0054714074 0.0093375117 -410.35123 0 10200 -410.35123 -410.35123 -0.30279944 -0.27122565 -0.2863418 -0.35083087 -410.35123 0 10300 -410.35123 -410.35123 -1.0198313e-06 7.7788876e-06 -6.793958e-05 5.7101198e-05 -410.35123 0 10400 -410.35123 -410.35123 -2.0258297e-08 -7.4866074e-09 -3.0296095e-08 -2.2992188e-08 -410.35123 0 10429 -410.35123 -410.35123 6.4071206e-10 1.5170407e-09 -5.2316335e-09 5.636729e-09 -410.35123 0 Loop time of 0.317318 on 1 procs for 230 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 = -410.351230359 -410.351230359 -410.351230359 Force two-norm initial, final = 7.33898e-05 1.52452e-11 Force max component initial, final = 3.23711e-05 4.82184e-12 Final line search alpha, max atom move = 1 4.82184e-12 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25062 | 0.25062 | 0.25062 | 0.0 | 78.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 6.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.07 Other | | 0.04491 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10429 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10429 -410.35123 -410.35123 0.0039764404 0.0026296705 0.0035090077 0.0057906429 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 10429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10429 -410.35123 -410.35123 0.0039764404 0.0026296705 0.0035090077 0.0057906429 -410.35123 0 10500 -410.35123 -410.35123 8.7333205e-05 6.2207093e-05 7.033204e-05 0.00012946048 -410.35123 0 10600 -410.35123 -410.35123 -1.0594263e-08 -8.0144065e-08 5.4683914e-08 -6.3226387e-09 -410.35123 0 10700 -410.35123 -410.35123 8.6464162e-09 1.3337437e-09 1.3645401e-08 1.0960104e-08 -410.35123 0 10763 -410.35123 -410.35123 4.0990255e-09 8.9145831e-09 2.9545394e-09 4.2795388e-10 -410.35123 0 Loop time of 0.26148 on 1 procs for 334 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 = -410.351229878 -410.351229878 -410.351229878 Force two-norm initial, final = 7.29262e-05 9.9792e-12 Force max component initial, final = 3.19693e-05 7.62582e-12 Final line search alpha, max atom move = 1 7.62582e-12 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22735 | 0.22735 | 0.22735 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079799 | 0.0079799 | 0.0079799 | 0.0 | 3.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.11 Other | | 0.02577 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -410.35123 -410.35123 0.0015057315 0.00073135225 0.0015460015 0.0022398407 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 10763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -410.35123 -410.35123 0.0015057315 0.00073135225 0.0015460015 0.0022398407 -410.35123 0 10800 -410.35123 -410.35123 3.1123652e-05 -0.0051765745 -0.0025265695 0.007796515 -410.35123 0 10900 -410.35123 -410.35123 -1.5500612e-06 -2.8260247e-06 -7.564409e-07 -1.0677179e-06 -410.35123 0 10984 -410.35123 -410.35123 3.6089546e-09 7.3889685e-09 5.4434426e-09 -2.0055474e-09 -410.35123 0 Loop time of 0.201418 on 1 procs for 221 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 = -410.351229719 -410.351229719 -410.351229719 Force two-norm initial, final = 7.26789e-05 1.27279e-11 Force max component initial, final = 3.1567e-05 6.32076e-12 Final line search alpha, max atom move = 1 6.32076e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16662 | 0.16662 | 0.16662 | 0.0 | 82.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052996 | 0.0052996 | 0.0052996 | 0.0 | 2.63 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.11 Other | | 0.02924 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10984 -410.35123 -410.35123 -0.00096122639 -0.0011587944 -0.00041643995 -0.0013084448 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 10984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10984 -410.35123 -410.35123 -0.00096122639 -0.0011587944 -0.00041643995 -0.0013084448 -410.35123 0 11000 -410.35123 -410.35123 -0.00040823353 0.012229891 -0.028555105 0.015100514 -410.35123 0 11100 -410.35123 -410.35123 1.7254093e-05 2.7136817e-05 3.3449049e-06 2.1280557e-05 -410.35123 0 11200 -410.35123 -410.35123 -2.0377857e-08 -5.4475877e-08 4.9914615e-08 -5.657231e-08 -410.35123 0 11214 -410.35123 -410.35123 -1.6370329e-08 -1.0996132e-08 -1.2968037e-09 -3.6818051e-08 -410.35123 0 Loop time of 0.362292 on 1 procs for 230 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 = -410.351229881 -410.351229881 -410.351229881 Force two-norm initial, final = 7.26507e-05 4.35687e-11 Force max component initial, final = 3.14206e-05 3.14954e-11 Final line search alpha, max atom move = 1 3.14954e-11 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3146 | 0.3146 | 0.3146 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054743 | 0.0054743 | 0.0054743 | 0.0 | 1.51 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.07 Other | | 0.04191 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11214 -410.35123 -410.35123 0.00078961713 0.00081424524 0.00045428495 0.0011003212 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 11214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11214 -410.35123 -410.35123 0.00078961713 0.00081424524 0.00045428495 0.0011003212 -410.35123 0 11300 -410.35123 -410.35123 4.8435381e-05 6.7789184e-05 2.8971e-05 4.8545959e-05 -410.35123 0 11400 -410.35123 -410.35123 1.1147028e-07 1.0507871e-07 8.9756835e-08 1.395753e-07 -410.35123 0 11472 -410.35123 -410.35123 -1.1285247e-08 -4.5650886e-08 5.3932888e-09 6.4018562e-09 -410.35123 0 Loop time of 0.22608 on 1 procs for 258 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 = -410.35122976 -410.35122976 -410.35122976 Force two-norm initial, final = 3.63391e-05 3.98003e-11 Force max component initial, final = 1.57608e-05 3.90512e-11 Final line search alpha, max atom move = 1 3.90512e-11 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20052 | 0.20052 | 0.20052 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061166 | 0.0061166 | 0.0061166 | 0.0 | 2.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.11 Other | | 0.01915 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11472 -410.35123 -410.35123 0.00017313762 0.00034196992 -3.6278547e-05 0.00021372148 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 11472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11472 -410.35123 -410.35123 0.00017313762 0.00034196992 -3.6278547e-05 0.00021372148 -410.35123 0 11500 -410.35123 -410.35123 4.1453775e-05 8.5701752e-05 0.00087205165 -0.00083339208 -410.35123 0 11600 -410.35123 -410.35123 5.6016007e-07 5.6086616e-07 4.6116494e-07 6.5844911e-07 -410.35123 0 11658 -410.35123 -410.35123 3.7888647e-08 8.0823603e-08 1.7672556e-08 1.5169782e-08 -410.35123 0 Loop time of 0.208854 on 1 procs for 186 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 = -410.351229719 -410.351229719 -410.351229719 Force two-norm initial, final = 3.63185e-05 7.48755e-11 Force max component initial, final = 1.56602e-05 6.91391e-11 Final line search alpha, max atom move = 1 6.91391e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1887 | 0.1887 | 0.1887 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 2.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.10 Other | | 0.01522 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -410.35123 -410.35123 -0.00044356165 -0.00013039303 -0.00052688283 -0.0006734091 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 11658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -410.35123 -410.35123 -0.00044356165 -0.00013039303 -0.00052688283 -0.0006734091 -410.35123 0 11700 -410.35123 -410.35123 2.5562097e-05 0.00019390058 0.00021154537 -0.00032875966 -410.35123 0 11701 -410.35123 -410.35123 2.5562097e-05 0.00019390058 0.00021154537 -0.00032875966 -410.35123 0 Loop time of 0.05809 on 1 procs for 43 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.351229758 -410.351229759 -410.351229759 Force two-norm initial, final = 3.63255e-05 9.16995e-07 Force max component initial, final = 1.5733e-05 3.48872e-07 Final line search alpha, max atom move = 0.5 1.74436e-07 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053681 | 0.053681 | 0.053681 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 1.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.003312 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11701 -410.35123 -410.35123 0.00032464111 0.00031789707 0.00053651048 0.00011951579 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 11701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11701 -410.35123 -410.35123 0.00032464111 0.00031789707 0.00053651048 0.00011951579 -410.35123 0 11800 -410.35123 -410.35123 -8.2726151e-09 3.225464e-07 -1.1228801e-07 -2.3507623e-07 -410.35123 0 11899 -410.35123 -410.35123 1.8658659e-08 1.7920194e-08 2.2489502e-08 1.556628e-08 -410.35123 0 Loop time of 0.311628 on 1 procs for 198 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 = -410.351229729 -410.351229729 -410.351229729 Force two-norm initial, final = 1.81831e-05 3.04679e-11 Force max component initial, final = 7.87802e-06 1.92382e-11 Final line search alpha, max atom move = 1 1.92382e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29129 | 0.29129 | 0.29129 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047984 | 0.0047984 | 0.0047984 | 0.0 | 1.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.06 Other | | 0.01532 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11899 -410.35123 -410.35123 0.0001449159 5.8700716e-06 0.00020233975 0.00022653789 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 11899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11899 -410.35123 -410.35123 0.0001449159 5.8700716e-06 0.00020233975 0.00022653789 -410.35123 0 11900 -410.35123 -410.35123 -0.041665042 -0.029205021 -0.045279196 -0.050510909 -410.35123 0 12000 -410.35123 -410.35123 -2.2388361e-08 8.4851878e-08 7.9519158e-08 -2.3153612e-07 -410.35123 0 12052 -410.35123 -410.35123 -8.2124571e-10 1.1335503e-09 6.2821701e-09 -9.8794576e-09 -410.35123 0 Loop time of 0.224861 on 1 procs for 153 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351229719 -410.351229719 -410.351229719 Force two-norm initial, final = 1.81606e-05 2.00349e-11 Force max component initial, final = 7.85396e-06 8.45121e-12 Final line search alpha, max atom move = 1 8.45121e-12 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17917 | 0.17917 | 0.17917 | 0.0 | 79.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034368 | 0.0034368 | 0.0034368 | 0.0 | 1.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.06 Other | | 0.0421 | | | 18.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12052 -410.35123 -410.35123 -9.2971639e-06 -0.00011228378 7.9668095e-05 4.7241957e-06 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 12052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12052 -410.35123 -410.35123 -9.2971639e-06 -0.00011228378 7.9668095e-05 4.7241957e-06 -410.35123 0 12089 -410.35123 -410.35123 3.4782084e-06 6.8900076e-05 -7.5482129e-05 1.7016678e-05 -410.35123 0 Loop time of 0.0491529 on 1 procs for 37 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.351229729 -410.351229729 -410.351229729 Force two-norm initial, final = 1.81588e-05 4.21361e-07 Force max component initial, final = 7.82881e-06 1.71331e-07 Final line search alpha, max atom move = 0.5 8.56653e-08 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04617 | 0.04617 | 0.04617 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.002184 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12089 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12089 -410.35123 -410.35123 2.7446224e-05 0.00013973254 -9.9934374e-05 4.2540509e-05 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 12089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12089 -410.35123 -410.35123 2.7446224e-05 0.00013973254 -9.9934374e-05 4.2540509e-05 -410.35123 0 12100 -410.35123 -410.35123 -1.6311792e-05 -0.00013123349 -0.00011851164 0.00020080975 -410.35123 0 12127 -410.35123 -410.35123 -7.8796705e-07 -1.2627971e-06 -7.7009417e-08 -1.0240946e-06 -410.35123 0 Loop time of 0.0585611 on 1 procs for 38 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.351229722 -410.351229722 -410.351229722 Force two-norm initial, final = 9.08614e-06 3.74165e-08 Force max component initial, final = 3.91039e-06 9.5283e-09 Final line search alpha, max atom move = 0.5 4.76415e-09 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054595 | 0.054595 | 0.054595 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 1.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.002961 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12127 -410.35123 -410.35123 -1.5366134e-05 4.0033986e-05 -5.519171e-05 -3.0940678e-05 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 12127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12127 -410.35123 -410.35123 -1.5366134e-05 4.0033986e-05 -5.519171e-05 -3.0940678e-05 -410.35123 0 12163 -410.35123 -410.35123 -6.4137355e-05 -0.00015532468 2.6283646e-05 -6.3371034e-05 -410.35123 0 Loop time of 0.024509 on 1 procs for 36 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.351229719 -410.351229719 -410.351229719 Force two-norm initial, final = 9.08012e-06 1.92511e-07 Force max component initial, final = 3.9174e-06 1.3287e-07 Final line search alpha, max atom move = 0.5 6.64349e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021578 | 0.021578 | 0.021578 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.16 Other | | 0.002162 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -410.35123 -410.35123 -0.00011726192 -0.00014356335 -5.9493553e-05 -0.00014872885 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 12163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12163 -410.35123 -410.35123 -0.00011726192 -0.00014356335 -5.9493553e-05 -0.00014872885 -410.35123 0 12200 -410.35123 -410.35123 -3.5824841e-05 -4.7474669e-05 -3.8095911e-05 -2.1903942e-05 -410.35123 0 12300 -410.35123 -410.35123 -6.4392461e-06 1.8869135e-05 -1.0177071e-05 -2.8009803e-05 -410.35123 0 12400 -410.35123 -410.35123 6.5624123e-06 1.5062166e-06 2.0127362e-05 -1.9463421e-06 -410.35123 0 12500 -410.35123 -410.35123 1.7047821e-06 5.6140105e-07 2.7630336e-06 1.7899117e-06 -410.35123 0 12600 -410.35123 -410.35123 3.6571286e-08 3.6254962e-08 4.8180322e-08 2.5278574e-08 -410.35123 0 12612 -410.35123 -410.35123 -4.1988692e-08 -9.2426131e-08 -2.1749168e-08 -1.1790777e-08 -410.35123 0 Loop time of 0.346397 on 1 procs for 449 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 = -410.351229721 -410.351229721 -410.351229721 Force two-norm initial, final = 9.07932e-06 8.19816e-11 Force max component initial, final = 3.92264e-06 7.90643e-11 Final line search alpha, max atom move = 1 7.90643e-11 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3015 | 0.3015 | 0.3015 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010603 | 0.010603 | 0.010603 | 0.0 | 3.06 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.11 Other | | 0.03381 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -410.35123 -410.35123 3.1351591e-05 -2.3014051e-06 4.6712401e-05 4.9643777e-05 -410.35123 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: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 12612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12612 -410.35123 -410.35123 3.1351591e-05 -2.3014051e-06 4.6712401e-05 4.9643777e-05 -410.35123 0 12700 -410.35123 -410.35123 1.4997306e-09 1.0926438e-07 -1.2722947e-07 2.2464284e-08 -410.35123 0 12800 -410.35123 -410.35123 7.948615e-10 3.5035056e-09 1.7969131e-08 -1.9088052e-08 -410.35123 0 12832 -410.35123 -410.35123 -2.5498777e-08 -2.3864193e-08 -1.3488547e-08 -3.9143591e-08 -410.35123 0 Loop time of 0.168149 on 1 procs for 220 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 = -410.35122972 -410.35122972 -410.35122972 Force two-norm initial, final = 4.54005e-06 4.09597e-11 Force max component initial, final = 1.9627e-06 3.34847e-11 Final line search alpha, max atom move = 1 3.34847e-11 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1467 | 0.1467 | 0.1467 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051 | 0.0051 | 0.0051 | 0.0 | 3.03 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.12 Other | | 0.01613 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 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 ***********************************************************